LAMMPS (20 Sep 2010) units lj dimension 2 atom_style atomic read_data data.lammps orthogonal box = (0 0 -0.5) to (50 50 0.5) 2 by 2 by 1 processor grid 2500 atoms mass * 1.0 pair_style lj/cut 2.5 pair_coeff * * 1.0 1.2 pair_coeff 1 1 1.0 1.0 pair_coeff 2 2 1.0 1.0 pair_coeff 3 3 1.0 1.0 pair_coeff 4 4 1.0 1.0 pair_coeff 5 5 1.0 1.0 pair_coeff 6 6 1.0 1.0 pair_coeff 7 7 1.0 1.0 pair_coeff 8 8 1.0 1.0 pair_coeff 9 9 1.0 1.0 pair_coeff 10 10 1.0 1.0 pair_coeff 11 11 1.0 1.0 pair_coeff 12 12 1.0 1.0 pair_coeff 13 13 1.0 1.0 pair_coeff 14 14 1.0 1.0 pair_coeff 15 15 1.0 1.0 pair_coeff 16 16 1.0 1.0 pair_coeff 17 17 1.0 1.0 pair_coeff 18 18 1.0 1.0 pair_coeff 19 19 1.0 1.0 pair_coeff 20 20 1.0 1.0 pair_coeff 21 21 1.0 1.0 pair_coeff 22 22 1.0 1.0 pair_coeff 23 23 1.0 1.0 pair_coeff 24 24 1.0 1.0 pair_coeff 25 25 1.0 1.0 pair_coeff 26 26 1.0 1.0 pair_coeff 27 27 1.0 1.0 pair_coeff 28 28 1.0 1.0 pair_coeff 29 29 1.0 1.0 pair_coeff 30 30 1.0 1.0 pair_coeff 31 31 1.0 1.0 pair_coeff 32 32 1.0 1.0 pair_coeff 33 33 1.0 1.0 pair_coeff 34 34 1.0 1.0 pair_coeff 35 35 1.0 1.0 pair_coeff 36 36 1.0 1.0 pair_coeff 37 37 1.0 1.0 pair_coeff 38 38 1.0 1.0 pair_coeff 39 39 1.0 1.0 pair_coeff 40 40 1.0 1.0 pair_coeff 41 41 1.0 1.0 pair_coeff 42 42 1.0 1.0 pair_coeff 43 43 1.0 1.0 pair_coeff 44 44 1.0 1.0 pair_coeff 45 45 1.0 1.0 pair_coeff 46 46 1.0 1.0 pair_coeff 47 47 1.0 1.0 pair_coeff 48 48 1.0 1.0 pair_coeff 49 49 1.0 1.0 pair_coeff 50 50 1.0 1.0 pair_coeff 51 51 1.0 1.0 pair_coeff 52 52 1.0 1.0 pair_coeff 53 53 1.0 1.0 pair_coeff 54 54 1.0 1.0 pair_coeff 55 55 1.0 1.0 pair_coeff 56 56 1.0 1.0 pair_coeff 57 57 1.0 1.0 pair_coeff 58 58 1.0 1.0 pair_coeff 59 59 1.0 1.0 pair_coeff 60 60 1.0 1.0 pair_coeff 61 61 1.0 1.0 pair_coeff 62 62 1.0 1.0 pair_coeff 63 63 1.0 1.0 pair_coeff 64 64 1.0 1.0 pair_coeff 65 65 1.0 1.0 pair_coeff 66 66 1.0 1.0 pair_coeff 67 67 1.0 1.0 pair_coeff 68 68 1.0 1.0 pair_coeff 69 69 1.0 1.0 pair_coeff 70 70 1.0 1.0 pair_coeff 71 71 1.0 1.0 pair_coeff 72 72 1.0 1.0 pair_coeff 73 73 1.0 1.0 pair_coeff 74 74 1.0 1.0 pair_coeff 75 75 1.0 1.0 pair_coeff 76 76 1.0 1.0 pair_coeff 77 77 1.0 1.0 pair_coeff 78 78 1.0 1.0 pair_coeff 79 79 1.0 1.0 pair_coeff 80 80 1.0 1.0 pair_coeff 81 81 1.0 1.0 pair_coeff 82 82 1.0 1.0 pair_coeff 83 83 1.0 1.0 pair_coeff 84 84 1.0 1.0 pair_coeff 85 85 1.0 1.0 pair_coeff 86 86 1.0 1.0 pair_coeff 87 87 1.0 1.0 pair_coeff 88 88 1.0 1.0 pair_coeff 89 89 1.0 1.0 pair_coeff 90 90 1.0 1.0 pair_coeff 91 91 1.0 1.0 pair_coeff 92 92 1.0 1.0 pair_coeff 93 93 1.0 1.0 pair_coeff 94 94 1.0 1.0 pair_coeff 95 95 1.0 1.0 pair_coeff 96 96 1.0 1.0 pair_coeff 97 97 1.0 1.0 pair_coeff 98 98 1.0 1.0 pair_coeff 99 99 1.0 1.0 pair_coeff 100 100 1.0 1.0 compute da all displace/atom dump 1 all atom 10 dump.md thermo 1 minimize 0.001 0.001 10 1000 WARNING: Resetting reneighboring criteria during minimization Memory usage per processor = 2.38041 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 10.131397 0 10.131397 102.99334 1 0 3.6579372 0 3.6579372 60.806825 2 0 3.0194933 0 3.0194933 56.563578 3 0 2.6605525 0 2.6605525 54.146441 4 0 2.3447848 0 2.3447848 51.988246 5 0 2.1836205 0 2.1836205 50.890593 6 0 2.0595616 0 2.0595616 50.04605 7 0 1.9519103 0 1.9519103 49.305129 8 0 1.8797312 0 1.8797312 48.806422 9 0 1.8230663 0 1.8230663 48.416594 10 0 1.7618168 0 1.7618168 47.996459 Loop time of 0.0110788 on 4 procs for 10 steps with 2500 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 10.1313968863 1.82306625671 1.76181675684 Force two-norm initial, final = 14853.2 526.892 Force max component initial, final = 333.003 154.237 Final line search alpha, max atom move = 0.000395826 0.0610509 Iterations, force evaluations = 10 13 Pair time (%) = 0.00475216 (42.894) Neigh time (%) = 0.000601947 (5.43331) Comm time (%) = 0.000704825 (6.3619) Outpt time (%) = 0.00406402 (36.6828) Other time (%) = 0.00095588 (8.62798) Nlocal: 625 ave 637 max 614 min Histogram: 1 0 0 1 0 0 1 0 0 1 Nghost: 275 ave 286 max 263 min Histogram: 1 0 0 1 0 0 1 0 0 1 Neighs: 6779.25 ave 6929 max 6631 min Histogram: 1 0 0 1 0 0 1 0 0 1 Total # of neighbors = 27117 Ave neighs/atom = 10.8468 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.001 0.001 10 1000 WARNING: Resetting reneighboring criteria during minimization Memory usage per processor = 2.70701 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 13.855576 0 13.855576 126.15022 11 0 5.7386317 0 5.7386317 73.911894 12 0 4.0429707 0 4.0429707 62.56527 13 0 3.238614 0 3.238614 57.109892 14 0 2.4884651 0 2.4884651 51.940745 15 0 2.0958214 0 2.0958214 49.224795 16 0 1.7591268 0 1.7591268 46.897029 17 0 1.5877871 0 1.5877871 45.70491 18 0 1.4739685 0 1.4739685 44.914787 19 0 1.3756748 0 1.3756748 44.231775 20 0 1.2785795 0 1.2785795 43.556465 Loop time of 0.00972104 on 4 procs for 10 steps with 2500 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 13.8555761196 1.37567476183 1.27857945482 Force two-norm initial, final = 24008.6 733.281 Force max component initial, final = 1448.98 310.85 Final line search alpha, max atom move = 0.000383264 0.119137 Iterations, force evaluations = 10 10 Pair time (%) = 0.00366753 (37.7278) Neigh time (%) = 0.00060153 (6.18792) Comm time (%) = 0.000533044 (5.48341) Outpt time (%) = 0.00406796 (41.8469) Other time (%) = 0.000850976 (8.75395) Nlocal: 625 ave 632 max 615 min Histogram: 1 0 0 0 0 1 0 0 1 1 Nghost: 275.25 ave 286 max 268 min Histogram: 1 1 0 0 1 0 0 0 0 1 Neighs: 6797.25 ave 6867 max 6672 min Histogram: 1 0 0 0 0 0 0 1 1 1 Total # of neighbors = 27189 Ave neighs/atom = 10.8756 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.001 0.001 10 1000 WARNING: Resetting reneighboring criteria during minimization Memory usage per processor = 2.70701 Mbytes Step Temp E_pair E_mol TotEng Press 20 0 10.453807 0 10.453807 103.11677 21 0 4.5433221 0 4.5433221 65.082297 22 0 3.5146935 0 3.5146935 58.258548 23 0 2.7050903 0 2.7050903 52.787155 24 0 2.2715623 0 2.2715623 49.814091 25 0 1.8851407 0 1.8851407 47.159818 26 0 1.5708258 0 1.5708258 44.974429 27 0 1.3890196 0 1.3890196 43.713996 28 0 1.1909213 0 1.1909213 42.334449 29 0 1.0181817 0 1.0181817 41.121861 30 0 0.89407363 0 0.89407363 40.258139 Loop time of 0.00972056 on 4 procs for 10 steps with 2500 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 10.4538071086 1.01818167882 0.894073631386 Force two-norm initial, final = 20855.2 876.637 Force max component initial, final = 1585.58 289.452 Final line search alpha, max atom move = 0.000300637 0.0870201 Iterations, force evaluations = 10 10 Pair time (%) = 0.0036599 (37.6511) Neigh time (%) = 0.000605106 (6.22501) Comm time (%) = 0.000532508 (5.47816) Outpt time (%) = 0.00407463 (41.9177) Other time (%) = 0.000848413 (8.72802) Nlocal: 625 ave 633 max 617 min Histogram: 1 0 0 0 0 2 0 0 0 1 Nghost: 276.5 ave 285 max 267 min Histogram: 1 0 0 0 0 1 1 0 0 1 Neighs: 6819 ave 6928 max 6722 min Histogram: 1 0 0 1 0 1 0 0 0 1 Total # of neighbors = 27276 Ave neighs/atom = 10.9104 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.001 0.001 10 1000 WARNING: Resetting reneighboring criteria during minimization Memory usage per processor = 2.70701 Mbytes Step Temp E_pair E_mol TotEng Press 30 0 9.1773214 0 9.1773214 94.19218 31 0 3.780095 0 3.780095 59.351334 32 0 2.1364679 0 2.1364679 48.310641 33 0 1.5981147 0 1.5981147 44.596478 34 0 1.1616454 0 1.1616454 41.559729 35 0 0.82858726 0 0.82858726 39.203145 36 0 0.57784722 0 0.57784722 37.453531 37 0 0.42911635 0 0.42911635 36.369814 38 0 0.32649469 0 0.32649469 35.641902 39 0 0.21091983 0 0.21091983 34.858374 40 0 0.13674971 0 0.13674971 34.342788 Loop time of 0.0113723 on 4 procs for 10 steps with 2500 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 9.17732138819 0.210919834207 0.136749713408 Force two-norm initial, final = 19618.6 632.262 Force max component initial, final = 1558.39 105.69 Final line search alpha, max atom move = 0.000486832 0.0514532 Iterations, force evaluations = 10 13 Pair time (%) = 0.00474131 (41.6916) Neigh time (%) = 0.000910223 (8.00384) Comm time (%) = 0.000718117 (6.3146) Outpt time (%) = 0.00406992 (35.788) Other time (%) = 0.000932753 (8.20195) Nlocal: 625 ave 632 max 610 min Histogram: 1 0 0 0 0 0 0 1 0 2 Nghost: 279 ave 294 max 271 min Histogram: 2 0 0 1 0 0 0 0 0 1 Neighs: 6869.75 ave 6965 max 6677 min Histogram: 1 0 0 0 0 0 0 0 2 1 Total # of neighbors = 27479 Ave neighs/atom = 10.9916 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 WARNING: Resetting reneighboring criteria during minimization Memory usage per processor = 2.70701 Mbytes Step Temp E_pair E_mol TotEng Press 40 0 7.1357354 0 7.1357354 80.465664 41 0 3.1864291 0 3.1864291 54.920554 42 0 1.4411303 0 1.4411303 43.175349 43 0 1.0616102 0 1.0616102 40.558071 44 0 0.76898007 0 0.76898007 38.515614 45 0 0.47634294 0 0.47634294 36.448833 46 0 0.26562782 0 0.26562782 34.961948 47 0 0.084628043 0 0.084628043 33.672837 48 0 -0.075634194 0 -0.075634194 32.547959 49 0 -0.21169535 0 -0.21169535 31.582919 50 0 -0.32991627 0 -0.32991627 30.759427 Loop time of 0.0101295 on 4 procs for 10 steps with 2500 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 7.13573543411 -0.211695347593 -0.329916269499 Force two-norm initial, final = 16348.9 558.411 Force max component initial, final = 1619.91 103.265 Final line search alpha, max atom move = 0.000372042 0.038419 Iterations, force evaluations = 10 10 Pair time (%) = 0.00363976 (35.9324) Neigh time (%) = 0.000923395 (9.11594) Comm time (%) = 0.000634491 (6.26383) Outpt time (%) = 0.00405943 (40.0756) Other time (%) = 0.000872374 (8.61225) Nlocal: 625 ave 635 max 614 min Histogram: 1 0 0 0 1 0 1 0 0 1 Nghost: 280.25 ave 290 max 270 min Histogram: 1 0 0 0 1 0 1 0 0 1 Neighs: 6920.75 ave 7090 max 6722 min Histogram: 1 0 0 0 0 1 1 0 0 1 Total # of neighbors = 27683 Ave neighs/atom = 11.0732 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 WARNING: Resetting reneighboring criteria during minimization Memory usage per processor = 2.70701 Mbytes Step Temp E_pair E_mol TotEng Press 50 0 5.7268723 0 5.7268723 70.877358 51 0 2.3773675 0 2.3773675 49.119056 52 0 0.80808652 0 0.80808652 38.523549 53 0 0.44195199 0 0.44195199 35.94379 54 0 0.15030268 0 0.15030268 33.910057 55 0 -0.022616619 0 -0.022616619 32.66055 56 0 -0.16415793 0 -0.16415793 31.640965 57 0 -0.29891652 0 -0.29891652 30.708285 58 0 -0.39214086 0 -0.39214086 30.03762 59 0 -0.53733622 0 -0.53733622 28.975916 60 0 -0.63338854 0 -0.63338854 28.306058 Loop time of 0.0101259 on 4 procs for 10 steps with 2500 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 5.72687232351 -0.537336224163 -0.633388542189 Force two-norm initial, final = 14623.1 1106.47 Force max component initial, final = 1563.21 227.768 Final line search alpha, max atom move = 0.000202951 0.0462258 Iterations, force evaluations = 10 10 Pair time (%) = 0.00362068 (35.7568) Neigh time (%) = 0.000916481 (9.05088) Comm time (%) = 0.000623763 (6.16009) Outpt time (%) = 0.00407392 (40.2327) Other time (%) = 0.00089103 (8.79953) Nlocal: 625 ave 634 max 620 min Histogram: 1 0 2 0 0 0 0 0 0 1 Nghost: 282.75 ave 289 max 274 min Histogram: 1 0 0 0 0 0 1 1 0 1 Neighs: 6997.75 ave 7188 max 6858 min Histogram: 1 0 1 0 1 0 0 0 0 1 Total # of neighbors = 27991 Ave neighs/atom = 11.1964 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 WARNING: Resetting reneighboring criteria during minimization Memory usage per processor = 2.70701 Mbytes Step Temp E_pair E_mol TotEng Press 60 0 4.8209421 0 4.8209421 64.493854 61 0 2.5903199 0 2.5903199 50.078603 62 0 0.62828159 0 0.62828159 36.984599 63 0 0.28949259 0 0.28949259 34.641614 64 0 -0.031290153 0 -0.031290153 32.384853 65 0 -0.31225362 0 -0.31225362 30.379734 66 0 -0.50896819 0 -0.50896819 28.973548 67 0 -0.6583808 0 -0.6583808 27.894862 68 0 -0.79610742 0 -0.79610742 26.903809 69 0 -0.90468984 0 -0.90468984 26.119699 70 0 -0.97482926 0 -0.97482926 25.617752 Loop time of 0.0100566 on 4 procs for 10 steps with 2500 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 4.82094210064 -0.90468984047 -0.974829264854 Force two-norm initial, final = 14460.6 700.095 Force max component initial, final = 2632.26 308.176 Final line search alpha, max atom move = 0.000565214 0.174185 Iterations, force evaluations = 10 10 Pair time (%) = 0.00361013 (35.8983) Neigh time (%) = 0.000908792 (9.03681) Comm time (%) = 0.000601768 (5.98384) Outpt time (%) = 0.00405914 (40.3631) Other time (%) = 0.000876725 (8.71794) Nlocal: 625 ave 635 max 619 min Histogram: 1 1 0 1 0 0 0 0 0 1 Nghost: 288 ave 294 max 281 min Histogram: 1 0 1 0 0 0 0 0 0 2 Neighs: 7080.5 ave 7261 max 7005 min Histogram: 2 1 0 0 0 0 0 0 0 1 Total # of neighbors = 28322 Ave neighs/atom = 11.3288 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 WARNING: Resetting reneighboring criteria during minimization Memory usage per processor = 2.70701 Mbytes Step Temp E_pair E_mol TotEng Press 70 0 4.3980829 0 4.3980829 61.741323 71 0 1.1235581 0 1.1235581 40.327809 72 0 0.21759714 0 0.21759714 34.129029 73 0 -0.081434306 0 -0.081434306 32.015966 74 0 -0.31232862 0 -0.31232862 30.394279 75 0 -0.52674206 0 -0.52674206 28.841997 76 0 -0.73501424 0 -0.73501424 27.343739 77 0 -0.84805615 0 -0.84805615 26.519545 78 0 -0.93529547 0 -0.93529547 25.886702 79 0 -0.99512174 0 -0.99512174 25.451552 80 0 -1.0566397 0 -1.0566397 25.00379 Loop time of 0.00964552 on 4 procs for 10 steps with 2500 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 4.39808292997 -0.995121736021 -1.05663967552 Force two-norm initial, final = 12965.9 449.496 Force max component initial, final = 1092.61 161.966 Final line search alpha, max atom move = 0.000603976 0.0978234 Iterations, force evaluations = 10 10 Pair time (%) = 0.00359595 (37.281) Neigh time (%) = 0.000608981 (6.31361) Comm time (%) = 0.000535309 (5.54982) Outpt time (%) = 0.00404197 (41.9051) Other time (%) = 0.000863314 (8.95041) Nlocal: 625 ave 632 max 621 min Histogram: 1 1 1 0 0 0 0 0 0 1 Nghost: 288 ave 293 max 286 min Histogram: 2 1 0 0 0 0 0 0 0 1 Neighs: 7081.25 ave 7231 max 6981 min Histogram: 1 0 1 1 0 0 0 0 0 1 Total # of neighbors = 28325 Ave neighs/atom = 11.33 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.001 0.001 10 1000 WARNING: Resetting reneighboring criteria during minimization Memory usage per processor = 2.70701 Mbytes Step Temp E_pair E_mol TotEng Press 80 0 4.0361093 0 4.0361093 59.222435 81 0 1.3881798 0 1.3881798 41.953718 82 0 0.27963712 0 0.27963712 34.458153 83 0 -0.027669726 0 -0.027669726 32.363955 84 0 -0.37030062 0 -0.37030062 29.921155 85 0 -0.60764833 0 -0.60764833 28.255858 86 0 -0.7571808 0 -0.7571808 27.195934 87 0 -0.89460643 0 -0.89460643 26.202321 88 0 -0.96080854 0 -0.96080854 25.741651 89 0 -1.0194781 0 -1.0194781 25.324323 90 0 -1.0637943 0 -1.0637943 24.9965 Loop time of 0.011281 on 4 procs for 10 steps with 2500 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 4.03610925969 -1.01947808117 -1.06379432983 Force two-norm initial, final = 12187.6 545.261 Force max component initial, final = 1351.69 92.3548 Final line search alpha, max atom move = 0.000969229 0.089513 Iterations, force evaluations = 10 13 Pair time (%) = 0.00468087 (41.4934) Neigh time (%) = 0.000908017 (8.04907) Comm time (%) = 0.000690103 (6.11738) Outpt time (%) = 0.00406533 (36.037) Other time (%) = 0.000936687 (8.30322) Nlocal: 625 ave 630 max 621 min Histogram: 1 0 1 0 0 1 0 0 0 1 Nghost: 287 ave 291 max 283 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 7107.5 ave 7201 max 7017 min Histogram: 1 0 0 0 1 1 0 0 0 1 Total # of neighbors = 28430 Ave neighs/atom = 11.372 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 WARNING: Resetting reneighboring criteria during minimization Memory usage per processor = 2.70701 Mbytes Step Temp E_pair E_mol TotEng Press 90 0 3.125718 0 3.125718 52.867181 91 0 0.53212967 0 0.53212967 35.875122 92 0 -0.34301857 0 -0.34301857 29.831322 93 0 -0.58227566 0 -0.58227566 28.151184 94 0 -0.79489064 0 -0.79489064 26.623007 95 0 -0.97574132 0 -0.97574132 25.298929 96 0 -1.0874104 0 -1.0874104 24.482683 97 0 -1.1719839 0 -1.1719839 23.862768 98 0 -1.2392036 0 -1.2392036 23.370772 99 0 -1.2964836 0 -1.2964836 22.943244 100 0 -1.3478016 0 -1.3478016 22.567963 Loop time of 0.0100085 on 4 procs for 10 steps with 2500 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 3.12571795497 -1.29648360341 -1.34780157905 Force two-norm initial, final = 11455.2 530.242 Force max component initial, final = 1096.07 260.447 Final line search alpha, max atom move = 0.00055639 0.14491 Iterations, force evaluations = 10 10 Pair time (%) = 0.00359488 (35.9184) Neigh time (%) = 0.000907004 (9.06238) Comm time (%) = 0.000564218 (5.63741) Outpt time (%) = 0.00406653 (40.6309) Other time (%) = 0.000875831 (8.75091) Nlocal: 625 ave 631 max 620 min Histogram: 1 0 0 1 1 0 0 0 0 1 Nghost: 290.5 ave 295 max 286 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 7139.5 ave 7236 max 7066 min Histogram: 1 0 1 0 1 0 0 0 0 1 Total # of neighbors = 28558 Ave neighs/atom = 11.4232 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 WARNING: Resetting reneighboring criteria during minimization Memory usage per processor = 2.70701 Mbytes Step Temp E_pair E_mol TotEng Press 100 0 3.0454477 0 3.0454477 52.211737 101 0 0.37762092 0 0.37762092 34.686047 102 0 -0.14581755 0 -0.14581755 31.107565 103 0 -0.42841021 0 -0.42841021 29.141463 104 0 -0.68603979 0 -0.68603979 27.322046 105 0 -0.83601254 0 -0.83601254 26.242466 106 0 -0.99162456 0 -0.99162456 25.109576 107 0 -1.1100134 0 -1.1100134 24.238707 108 0 -1.2082157 0 -1.2082157 23.525014 109 0 -1.2572245 0 -1.2572245 23.158233 110 0 -1.2876903 0 -1.2876903 22.942477 Loop time of 0.0104213 on 4 procs for 10 steps with 2500 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 3.04544768565 -1.25722445623 -1.28769033314 Force two-norm initial, final = 10849.1 693.937 Force max component initial, final = 904.387 236.839 Final line search alpha, max atom move = 0.000117815 0.027903 Iterations, force evaluations = 10 11 Pair time (%) = 0.00395721 (37.9724) Neigh time (%) = 0.000905097 (8.68508) Comm time (%) = 0.000644565 (6.18508) Outpt time (%) = 0.00403285 (38.6982) Other time (%) = 0.000881553 (8.45916) Nlocal: 625 ave 635 max 619 min Histogram: 1 1 0 1 0 0 0 0 0 1 Nghost: 293.75 ave 299 max 288 min Histogram: 1 0 0 0 0 2 0 0 0 1 Neighs: 7176 ave 7351 max 7047 min Histogram: 1 0 1 0 1 0 0 0 0 1 Total # of neighbors = 28704 Ave neighs/atom = 11.4816 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 WARNING: Resetting reneighboring criteria during minimization Memory usage per processor = 2.70701 Mbytes Step Temp E_pair E_mol TotEng Press 110 0 2.7373476 0 2.7373476 49.916663 111 0 0.27920158 0 0.27920158 33.800547 112 0 -0.20019322 0 -0.20019322 30.51445 113 0 -0.53185019 0 -0.53185019 28.218677 114 0 -0.83093001 0 -0.83093001 26.099658 115 0 -1.0242231 0 -1.0242231 24.694823 116 0 -1.1583232 0 -1.1583232 23.729291 117 0 -1.2254882 0 -1.2254882 23.24164 118 0 -1.3210175 0 -1.3210175 22.517164 119 0 -1.3863132 0 -1.3863132 22.040913 120 0 -1.4387351 0 -1.4387351 21.669171 Loop time of 0.0104623 on 4 procs for 10 steps with 2500 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 2.7373476491 -1.38631322727 -1.43873508821 Force two-norm initial, final = 10875.8 508.589 Force max component initial, final = 982.141 152.413 Final line search alpha, max atom move = 0.000364516 0.0555571 Iterations, force evaluations = 10 11 Pair time (%) = 0.00395113 (37.7655) Neigh time (%) = 0.000912726 (8.72396) Comm time (%) = 0.000642478 (6.1409) Outpt time (%) = 0.0040555 (38.763) Other time (%) = 0.000900447 (8.6066) Nlocal: 625 ave 635 max 616 min Histogram: 1 0 0 1 0 1 0 0 0 1 Nghost: 294.25 ave 298 max 289 min Histogram: 1 0 0 0 1 0 0 0 1 1 Neighs: 7165.25 ave 7309 max 7016 min Histogram: 1 0 0 0 0 2 0 0 0 1 Total # of neighbors = 28661 Ave neighs/atom = 11.4644 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 WARNING: Resetting reneighboring criteria during minimization Memory usage per processor = 2.70701 Mbytes Step Temp E_pair E_mol TotEng Press 120 0 2.231579 0 2.231579 46.568479 121 0 0.10623671 0 0.10623671 32.582536 122 0 -0.57013613 0 -0.57013613 27.925741 123 0 -0.82491886 0 -0.82491886 26.137265 124 0 -1.032301 0 -1.032301 24.65678 125 0 -1.1759783 0 -1.1759783 23.611572 126 0 -1.2850499 0 -1.2850499 22.811747 127 0 -1.3713102 0 -1.3713102 22.160066 128 0 -1.421629 0 -1.421629 21.795582 129 0 -1.4557009 0 -1.4557009 21.556374 130 0 -1.4891168 0 -1.4891168 21.308053 Loop time of 0.0116708 on 4 procs for 10 steps with 2500 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 2.23157898725 -1.45570090921 -1.48911681685 Force two-norm initial, final = 9946.33 373.99 Force max component initial, final = 1003.46 83.0505 Final line search alpha, max atom move = 0.000997891 0.0828754 Iterations, force evaluations = 10 13 Pair time (%) = 0.00466818 (39.9989) Neigh time (%) = 0.0012086 (10.3558) Comm time (%) = 0.00076437 (6.54944) Outpt time (%) = 0.00407952 (34.955) Other time (%) = 0.000950098 (8.14084) Nlocal: 625 ave 634 max 616 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 294 ave 306 max 285 min Histogram: 1 0 1 0 1 0 0 0 0 1 Neighs: 7190.25 ave 7319 max 7089 min Histogram: 2 0 0 0 0 0 1 0 0 1 Total # of neighbors = 28761 Ave neighs/atom = 11.5044 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.001 0.001 10 1000 WARNING: Resetting reneighboring criteria during minimization Memory usage per processor = 2.70701 Mbytes Step Temp E_pair E_mol TotEng Press 130 0 2.468581 0 2.468581 48.058148 131 0 0.23907579 0 0.23907579 33.424381 132 0 -0.57700066 0 -0.57700066 27.834841 133 0 -0.78159015 0 -0.78159015 26.389175 134 0 -0.96518905 0 -0.96518905 25.087162 135 0 -1.1206213 0 -1.1206213 23.938563 136 0 -1.2989415 0 -1.2989415 22.649792 137 0 -1.3646103 0 -1.3646103 22.169499 138 0 -1.404925 0 -1.404925 21.882639 139 0 -1.4453211 0 -1.4453211 21.590433 140 0 -1.476957 0 -1.476957 21.357542 Loop time of 0.0113478 on 4 procs for 10 steps with 2500 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 2.46858101287 -1.44532109888 -1.47695704321 Force two-norm initial, final = 10339.5 404.157 Force max component initial, final = 1066.37 79.792 Final line search alpha, max atom move = 0.000516371 0.0412023 Iterations, force evaluations = 10 13 Pair time (%) = 0.00466353 (41.0964) Neigh time (%) = 0.000915468 (8.06738) Comm time (%) = 0.000732958 (6.45905) Outpt time (%) = 0.00408739 (36.0193) Other time (%) = 0.000948429 (8.35785) Nlocal: 625 ave 630 max 619 min Histogram: 1 0 0 0 0 1 1 0 0 1 Nghost: 297 ave 308 max 291 min Histogram: 1 1 1 0 0 0 0 0 0 1 Neighs: 7210.75 ave 7293 max 7157 min Histogram: 2 0 0 0 0 1 0 0 0 1 Total # of neighbors = 28843 Ave neighs/atom = 11.5372 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 WARNING: Resetting reneighboring criteria during minimization Memory usage per processor = 2.70701 Mbytes Step Temp E_pair E_mol TotEng Press 140 0 2.0546282 0 2.0546282 45.130766 141 0 0.063378271 0 0.063378271 32.071438 142 0 -0.75409628 0 -0.75409628 26.467076 143 0 -0.99188685 0 -0.99188685 24.768145 144 0 -1.1940141 0 -1.1940141 23.325743 145 0 -1.2863947 0 -1.2863947 22.657693 146 0 -1.4049088 0 -1.4049088 21.739543 147 0 -1.4732876 0 -1.4732876 21.244532 148 0 -1.5158202 0 -1.5158202 20.947078 149 0 -1.5492971 0 -1.5492971 20.696077 150 0 -1.5871773 0 -1.5871773 20.409409 Loop time of 0.0121427 on 4 procs for 10 steps with 2500 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 2.05462816117 -1.54929713072 -1.58717731498 Force two-norm initial, final = 10054.9 460.349 Force max component initial, final = 1183.37 112.406 Final line search alpha, max atom move = 0.00067079 0.0754006 Iterations, force evaluations = 10 15 Pair time (%) = 0.00539333 (44.4164) Neigh time (%) = 0.000901341 (7.42293) Comm time (%) = 0.000786364 (6.47605) Outpt time (%) = 0.00408238 (33.6202) Other time (%) = 0.000979245 (8.0645) Nlocal: 625 ave 627 max 622 min Histogram: 1 0 0 0 1 0 0 0 0 2 Nghost: 296 ave 303 max 292 min Histogram: 2 0 0 1 0 0 0 0 0 1 Neighs: 7215.25 ave 7277 max 7165 min Histogram: 1 0 0 1 1 0 0 0 0 1 Total # of neighbors = 28861 Ave neighs/atom = 11.5444 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 WARNING: Resetting reneighboring criteria during minimization Memory usage per processor = 2.70701 Mbytes Step Temp E_pair E_mol TotEng Press 150 0 2.1501435 0 2.1501435 45.854873 151 0 0.062697748 0 0.062697748 32.113988 152 0 -0.57549777 0 -0.57549777 27.750033 153 0 -0.81350196 0 -0.81350196 26.101995 154 0 -1.0553818 0 -1.0553818 24.383326 155 0 -1.205518 0 -1.205518 23.2918 156 0 -1.3021965 0 -1.3021965 22.595323 157 0 -1.3787145 0 -1.3787145 22.023536 158 0 -1.4667773 0 -1.4667773 21.377314 159 0 -1.4990249 0 -1.4990249 21.14571 160 0 -1.5341333 0 -1.5341333 20.884655 Loop time of 0.00999629 on 4 procs for 10 steps with 2500 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 2.15014348714 -1.49902493946 -1.53413332365 Force two-norm initial, final = 9686.62 465.976 Force max component initial, final = 1025.75 184.146 Final line search alpha, max atom move = 0.000606717 0.111725 Iterations, force evaluations = 10 10 Pair time (%) = 0.00359142 (35.9275) Neigh time (%) = 0.000905931 (9.06267) Comm time (%) = 0.000550687 (5.50891) Outpt time (%) = 0.00407612 (40.7763) Other time (%) = 0.000872135 (8.72458) Nlocal: 625 ave 626 max 624 min Histogram: 1 0 0 0 0 2 0 0 0 1 Nghost: 299.5 ave 310 max 292 min Histogram: 1 1 0 0 0 1 0 0 0 1 Neighs: 7219.25 ave 7277 max 7155 min Histogram: 1 0 0 0 1 0 1 0 0 1 Total # of neighbors = 28877 Ave neighs/atom = 11.5508 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 WARNING: Resetting reneighboring criteria during minimization Memory usage per processor = 2.70701 Mbytes Step Temp E_pair E_mol TotEng Press 160 0 1.8339319 0 1.8339319 43.573087 161 0 -0.15883074 0 -0.15883074 30.485408 162 0 -0.88242605 0 -0.88242605 25.479286 163 0 -1.1028834 0 -1.1028834 23.930039 164 0 -1.3016251 0 -1.3016251 22.476064 165 0 -1.4075881 0 -1.4075881 21.708433 166 0 -1.4998541 0 -1.4998541 21.023248 167 0 -1.5636502 0 -1.5636502 20.550491 168 0 -1.6221148 0 -1.6221148 20.112975 169 0 -1.6633102 0 -1.6633102 19.808456 170 0 -1.6929671 0 -1.6929671 19.579216 Loop time of 0.00960529 on 4 procs for 10 steps with 2500 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 1.83393187932 -1.66331017868 -1.69296708374 Force two-norm initial, final = 9975.74 475.873 Force max component initial, final = 1076.81 151.665 Final line search alpha, max atom move = 0.00168794 0.256002 Iterations, force evaluations = 10 10 Pair time (%) = 0.00359744 (37.4527) Neigh time (%) = 0.000600696 (6.2538) Comm time (%) = 0.000516534 (5.3776) Outpt time (%) = 0.00404549 (42.1173) Other time (%) = 0.000845134 (8.79863) Nlocal: 625 ave 627 max 624 min Histogram: 2 0 0 1 0 0 0 0 0 1 Nghost: 299 ave 310 max 288 min Histogram: 1 0 0 1 0 0 1 0 0 1 Neighs: 7226.25 ave 7297 max 7198 min Histogram: 2 1 0 0 0 0 0 0 0 1 Total # of neighbors = 28905 Ave neighs/atom = 11.562 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.001 0.001 10 1000 WARNING: Resetting reneighboring criteria during minimization Memory usage per processor = 2.70701 Mbytes Step Temp E_pair E_mol TotEng Press 170 0 1.5622987 0 1.5622987 41.627713 171 0 0.20405372 0 0.20405372 32.73863 172 0 -0.87631997 0 -0.87631997 25.414386 173 0 -1.1619584 0 -1.1619584 23.352987 174 0 -1.353506 0 -1.353506 21.988949 175 0 -1.4434669 0 -1.4434669 21.346794 176 0 -1.5075839 0 -1.5075839 20.864291 177 0 -1.5868121 0 -1.5868121 20.27149 178 0 -1.6381464 0 -1.6381464 19.889565 179 0 -1.6692179 0 -1.6692179 19.666555 180 0 -1.70156 0 -1.70156 19.42945 Loop time of 0.0104083 on 4 procs for 10 steps with 2500 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 1.56229868243 -1.66921787874 -1.70155998988 Force two-norm initial, final = 9429.39 308.746 Force max component initial, final = 1781.79 76.8635 Final line search alpha, max atom move = 0.000837531 0.0643756 Iterations, force evaluations = 10 11 Pair time (%) = 0.00394958 (37.9463) Neigh time (%) = 0.00091511 (8.79208) Comm time (%) = 0.000590384 (5.67222) Outpt time (%) = 0.00406975 (39.1008) Other time (%) = 0.00088352 (8.48857) Nlocal: 625 ave 627 max 622 min Histogram: 1 0 0 0 0 0 1 0 1 1 Nghost: 298.75 ave 305 max 293 min Histogram: 1 0 0 0 1 1 0 0 0 1 Neighs: 7228.75 ave 7301 max 7151 min Histogram: 1 0 0 0 1 0 1 0 0 1 Total # of neighbors = 28915 Ave neighs/atom = 11.566 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 WARNING: Resetting reneighboring criteria during minimization Memory usage per processor = 2.70701 Mbytes Step Temp E_pair E_mol TotEng Press 180 0 1.4799149 0 1.4799149 41.115498 181 0 -0.45828563 0 -0.45828563 28.305878 182 0 -1.1127382 0 -1.1127382 23.745438 183 0 -1.326884 0 -1.326884 22.195474 184 0 -1.4902693 0 -1.4902693 21.002247 185 0 -1.5727487 0 -1.5727487 20.392828 186 0 -1.6421989 0 -1.6421989 19.854484 187 0 -1.668478 0 -1.668478 19.66228 188 0 -1.7142757 0 -1.7142757 19.337461 189 0 -1.7362458 0 -1.7362458 19.174238 190 0 -1.7533386 0 -1.7533386 19.045232 Loop time of 0.0124404 on 4 procs for 10 steps with 2500 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 1.47991489058 -1.73624575112 -1.75333859414 Force two-norm initial, final = 9131.13 352.22 Force max component initial, final = 915.834 100.035 Final line search alpha, max atom move = 0.000889415 0.0889726 Iterations, force evaluations = 10 15 Pair time (%) = 0.00540572 (43.4528) Neigh time (%) = 0.00120753 (9.70649) Comm time (%) = 0.000805736 (6.47674) Outpt time (%) = 0.00404233 (32.4934) Other time (%) = 0.000979125 (7.8705) Nlocal: 625 ave 631 max 619 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 299.5 ave 307 max 290 min Histogram: 1 0 0 1 0 0 0 0 1 1 Neighs: 7246.5 ave 7330 max 7147 min Histogram: 1 0 1 0 0 0 0 0 0 2 Total # of neighbors = 28986 Ave neighs/atom = 11.5944 Neighbor list builds = 4 Dangerous builds = 0 minimize 0.001 0.001 10 1000 WARNING: Resetting reneighboring criteria during minimization Memory usage per processor = 2.70701 Mbytes Step Temp E_pair E_mol TotEng Press 190 0 1.4561992 0 1.4561992 40.970034 191 0 -0.12263898 0 -0.12263898 30.588401 192 0 -0.96453383 0 -0.96453383 24.824541 193 0 -1.1578126 0 -1.1578126 23.461941 194 0 -1.3007191 0 -1.3007191 22.433693 195 0 -1.4026624 0 -1.4026624 21.70126 196 0 -1.4911196 0 -1.4911196 21.053133 197 0 -1.5634641 0 -1.5634641 20.530531 198 0 -1.5924275 0 -1.5924275 20.314473 199 0 -1.6303321 0 -1.6303321 20.023515 200 0 -1.6520498 0 -1.6520498 19.869534 Loop time of 0.0108462 on 4 procs for 10 steps with 2500 atoms Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 1.45619920225 -1.63033211038 -1.6520498229 Force two-norm initial, final = 8836.39 561.478 Force max component initial, final = 1227.95 211.829 Final line search alpha, max atom move = 0.000129991 0.0275358 Iterations, force evaluations = 10 12 Pair time (%) = 0.00431436 (39.7777) Neigh time (%) = 0.000909686 (8.38714) Comm time (%) = 0.000643253 (5.93068) Outpt time (%) = 0.00406945 (37.5196) Other time (%) = 0.000909448 (8.38494) Nlocal: 625 ave 626 max 623 min Histogram: 1 0 0 0 0 0 1 0 0 2 Nghost: 298 ave 306 max 290 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 7246.75 ave 7320 max 7153 min Histogram: 1 0 0 0 0 1 1 0 0 1 Total # of neighbors = 28987 Ave neighs/atom = 11.5948 Neighbor list builds = 3 Dangerous builds = 0