diff --git a/couple/lammps_spparks/log.lammps.4 b/couple/lammps_spparks/log.lammps.4 index 407fcc4345..a7655b3c35 100644 --- a/couple/lammps_spparks/log.lammps.4 +++ b/couple/lammps_spparks/log.lammps.4 @@ -131,7 +131,7 @@ Step Temp E_pair E_mol TotEng Press 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 0.0113452 on 4 procs for 10 steps with 2500 atoms +Loop time of 0.0110788 on 4 procs for 10 steps with 2500 atoms Minimization stats: Stopping criterion = max iterations @@ -142,11 +142,11 @@ Minimization stats: Final line search alpha, max atom move = 0.000395826 0.0610509 Iterations, force evaluations = 10 13 -Pair time (%) = 0.00474042 (41.7834) -Neigh time (%) = 0.000601411 (5.30101) -Comm time (%) = 0.000872493 (7.69041) -Outpt time (%) = 0.00412738 (36.38) -Other time (%) = 0.0010035 (8.84518) +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 @@ -163,816 +163,816 @@ 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 35.479304 0 35.479304 275.68563 - 11 0 22.253719 0 22.253719 191.36446 - 12 0 17.074943 0 17.074943 158.01284 - 13 0 15.600575 0 15.600575 148.46202 - 14 0 14.832554 0 14.832554 143.46304 - 15 0 14.221858 0 14.221858 139.47603 - 16 0 13.662331 0 13.662331 135.81915 - 17 0 13.111145 0 13.111145 132.21707 - 18 0 12.57666 0 12.57666 128.7146 - 19 0 12.062061 0 12.062061 125.3544 - 20 0 11.360849 0 11.360849 120.76026 -Loop time of 0.00981903 on 4 procs for 10 steps with 2500 atoms + 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 = - 35.4793040545 12.0620610588 11.3608492807 - Force two-norm initial, final = 31485.8 3424.74 - Force max component initial, final = 1895.32 1442.29 - Final line search alpha, max atom move = 0.000267145 0.3853 + 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 (%) = 0.00367689 (37.4466) -Neigh time (%) = 0.000603139 (6.14256) -Comm time (%) = 0.000564337 (5.74738) -Outpt time (%) = 0.00411516 (41.9101) -Other time (%) = 0.000859499 (8.7534) +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 631 max 620 min -Histogram: 1 1 0 0 0 0 1 0 0 1 -Nghost: 275.25 ave 281 max 269 min -Histogram: 1 0 0 1 0 0 0 1 0 1 -Neighs: 6828.75 ave 6870 max 6771 min -Histogram: 1 0 0 1 0 0 0 0 0 2 +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 = 27315 -Ave neighs/atom = 10.926 +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 58.055204 0 58.055204 423.15501 - 21 0 41.437138 0 41.437138 319.13841 - 22 0 29.51018 0 29.51018 243.52146 - 23 0 26.498325 0 26.498325 224.22818 - 24 0 24.361508 0 24.361508 210.49185 - 25 0 22.8761 0 22.8761 200.94569 - 26 0 21.783898 0 21.783898 193.91532 - 27 0 20.799832 0 20.799832 187.55366 - 28 0 20.052654 0 20.052654 182.74891 - 29 0 19.116385 0 19.116385 176.69462 - 30 0 18.33951 0 18.33951 171.69401 -Loop time of 0.00994802 on 4 procs for 10 steps with 2500 atoms + 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 = - 58.0552042792 19.1163846563 18.3395095505 - Force two-norm initial, final = 60062.4 2921.35 - Force max component initial, final = 5851.81 494.139 - Final line search alpha, max atom move = 8.54702e-05 0.0422341 + 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 (%) = 0.00370282 (37.2217) -Neigh time (%) = 0.000606835 (6.10006) -Comm time (%) = 0.000621319 (6.24566) -Outpt time (%) = 0.00413734 (41.5896) -Other time (%) = 0.000879705 (8.84302) +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 627 max 623 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Nghost: 276.75 ave 279 max 276 min -Histogram: 3 0 0 0 0 0 0 0 0 1 -Neighs: 6815 ave 6872 max 6781 min -Histogram: 1 1 0 1 0 0 0 0 0 1 +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 = 27260 -Ave neighs/atom = 10.904 +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 60.340454 0 60.340454 438.60507 - 31 0 37.160844 0 37.160844 293.95068 - 32 0 30.786888 0 30.786888 253.47349 - 33 0 28.812718 0 28.812718 240.91147 - 34 0 25.781889 0 25.781889 221.4261 - 35 0 24.916133 0 24.916133 215.89841 - 36 0 23.358952 0 23.358952 205.79233 - 37 0 22.152322 0 22.152322 198.12097 - 38 0 21.288043 0 21.288043 192.56846 - 39 0 20.723374 0 20.723374 188.9026 - 40 0 20.09186 0 20.09186 184.81443 -Loop time of 0.0111535 on 4 procs for 10 steps with 2500 atoms + 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 = - 60.340453553 20.7233736622 20.0918598714 - Force two-norm initial, final = 72502.6 3619.44 - Force max component initial, final = 4599.93 780.563 - Final line search alpha, max atom move = 0.000158502 0.123721 - Iterations, force evaluations = 10 12 + 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 (%) = 0.00441355 (39.5711) -Neigh time (%) = 0.00090903 (8.15021) -Comm time (%) = 0.000784576 (7.03437) -Outpt time (%) = 0.00409269 (36.6944) -Other time (%) = 0.000953615 (8.54995) +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 629 max 622 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Nghost: 281 ave 288 max 273 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Neighs: 6926.5 ave 6984 max 6875 min -Histogram: 2 0 0 0 0 0 0 0 1 1 +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 = 27706 -Ave neighs/atom = 11.0824 +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 54.013626 0 54.013626 400.08084 - 41 0 37.202475 0 37.202475 295.23149 - 42 0 32.343294 0 32.343294 264.52918 - 43 0 29.155899 0 29.155899 244.19971 - 44 0 27.827331 0 27.827331 235.71268 - 45 0 25.655164 0 25.655164 221.74643 - 46 0 24.828313 0 24.828313 216.4314 - 47 0 23.452505 0 23.452505 207.5721 - 48 0 22.635665 0 22.635665 202.3182 - 49 0 21.624266 0 21.624266 195.79424 - 50 0 20.932752 0 20.932752 191.32815 -Loop time of 0.00990283 on 4 procs for 10 steps with 2500 atoms + 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 = - 54.0136261761 21.6242664727 20.9327516131 - Force two-norm initial, final = 67538.2 3199.02 - Force max component initial, final = 6382.78 1009.41 - Final line search alpha, max atom move = 0.000119321 0.120444 + 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 (%) = 0.0036341 (36.6975) -Neigh time (%) = 0.000606775 (6.12729) -Comm time (%) = 0.000615418 (6.21456) -Outpt time (%) = 0.00414968 (41.9039) -Other time (%) = 0.000896871 (9.05671) +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: 282.5 ave 284 max 281 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Neighs: 6914 ave 6949 max 6844 min -Histogram: 1 0 0 0 0 0 0 0 2 1 - -Total # of neighbors = 27656 -Ave neighs/atom = 11.0624 -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 - 50 0 49.996089 0 49.996089 375.2271 - 51 0 32.96618 0 32.96618 268.85246 - 52 0 29.885107 0 29.885107 249.29179 - 53 0 28.19562 0 28.19562 238.50109 - 54 0 26.693818 0 26.693818 228.88146 - 55 0 24.821429 0 24.821429 216.82228 - 56 0 24.136212 0 24.136212 212.41215 - 57 0 22.812044 0 22.812044 203.8635 - 58 0 22.261265 0 22.261265 200.31926 - 59 0 21.280188 0 21.280188 193.9488 - 60 0 20.981839 0 20.981839 192.05171 -Loop time of 0.010668 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 49.9960891323 21.2801880325 20.9818389958 - Force two-norm initial, final = 62673.6 4795.54 - Force max component initial, final = 4797.04 1758.11 - Final line search alpha, max atom move = 1.7162e-05 0.0301726 - Iterations, force evaluations = 10 11 - -Pair time (%) = 0.00399899 (37.4858) -Neigh time (%) = 0.00091362 (8.56409) -Comm time (%) = 0.000729501 (6.83819) -Outpt time (%) = 0.00408804 (38.3205) -Other time (%) = 0.000937879 (8.79149) - -Nlocal: 625 ave 634 max 618 min -Histogram: 1 0 0 1 1 0 0 0 0 1 -Nghost: 286.5 ave 292 max 279 min -Histogram: 1 0 0 0 0 0 2 0 0 1 -Neighs: 7057.25 ave 7198 max 6989 min -Histogram: 2 0 1 0 0 0 0 0 0 1 - -Total # of neighbors = 28229 -Ave neighs/atom = 11.2916 -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 49.861227 0 49.861227 374.65828 - 61 0 31.910222 0 31.910222 262.60658 - 62 0 26.993939 0 26.993939 231.21671 - 63 0 25.507057 0 25.507057 221.70083 - 64 0 24.003318 0 24.003318 211.97796 - 65 0 23.259155 0 23.259155 207.199 - 66 0 22.341627 0 22.341627 201.2256 - 67 0 21.553975 0 21.553975 196.1673 - 68 0 21.108801 0 21.108801 193.30582 - 69 0 20.766032 0 20.766032 191.04535 - 70 0 20.456319 0 20.456319 189.01021 -Loop time of 0.00995278 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 49.8612265601 20.7660318125 20.4563187758 - Force two-norm initial, final = 65667.9 3352.61 - Force max component initial, final = 4668.61 1298.61 - Final line search alpha, max atom move = 0.00010017 0.130082 - Iterations, force evaluations = 10 10 - -Pair time (%) = 0.00362289 (36.4008) -Neigh time (%) = 0.00060761 (6.10492) -Comm time (%) = 0.000631869 (6.34866) -Outpt time (%) = 0.00416595 (41.8571) -Other time (%) = 0.000924468 (9.28854) - -Nlocal: 625 ave 635 max 617 min -Histogram: 1 0 0 1 1 0 0 0 0 1 -Nghost: 287.5 ave 294 max 276 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Neighs: 7048.25 ave 7230 max 6952 min -Histogram: 2 0 0 1 0 0 0 0 0 1 - -Total # of neighbors = 28193 -Ave neighs/atom = 11.2772 -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 - 70 0 45.888175 0 45.888175 350.19975 - 71 0 31.744725 0 31.744725 261.78386 - 72 0 28.2271 0 28.2271 239.40511 - 73 0 26.460975 0 26.460975 228.07935 - 74 0 24.748159 0 24.748159 217.02906 - 75 0 23.889024 0 23.889024 211.50621 - 76 0 22.358993 0 22.358993 201.61033 - 77 0 21.939967 0 21.939967 198.89474 - 78 0 21.366304 0 21.366304 195.17034 - 79 0 20.929599 0 20.929599 192.33111 - 80 0 20.574611 0 20.574611 190.03093 -Loop time of 0.0102832 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 45.8881753706 20.9295990012 20.5746109332 - Force two-norm initial, final = 56845.2 2757.14 - Force max component initial, final = 4780.83 1045.46 - Final line search alpha, max atom move = 8.33464e-05 0.0871355 - Iterations, force evaluations = 10 10 - -Pair time (%) = 0.00362206 (35.2231) -Neigh time (%) = 0.000911176 (8.86085) -Comm time (%) = 0.000686228 (6.67331) -Outpt time (%) = 0.00412714 (40.1349) -Other time (%) = 0.000936568 (9.10777) - -Nlocal: 625 ave 628 max 620 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Nghost: 291.5 ave 296 max 288 min -Histogram: 1 0 1 0 0 1 0 0 0 1 -Neighs: 7082.75 ave 7180 max 7006 min -Histogram: 1 1 0 0 0 0 1 0 0 1 - -Total # of neighbors = 28331 -Ave neighs/atom = 11.3324 -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 - 80 0 45.59768 0 45.59768 348.15817 - 81 0 29.684408 0 29.684408 248.64096 - 82 0 25.425183 0 25.425183 221.35292 - 83 0 24.033163 0 24.033163 212.44989 - 84 0 22.594632 0 22.594632 203.06622 - 85 0 21.629753 0 21.629753 196.88549 - 86 0 20.920775 0 20.920775 192.28919 - 87 0 20.509372 0 20.509372 189.58364 - 88 0 20.10515 0 20.10515 186.9554 - 89 0 19.774673 0 19.774673 184.81959 - 90 0 19.585273 0 19.585273 183.58673 -Loop time of 0.011173 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 45.5976795566 19.77467308 19.5852732217 - Force two-norm initial, final = 59149.7 1793.18 - Force max component initial, final = 4179.17 345.373 - Final line search alpha, max atom move = 0.000110631 0.0382091 - Iterations, force evaluations = 10 13 - -Pair time (%) = 0.00468862 (41.9638) -Neigh time (%) = 0.000611007 (5.4686) -Comm time (%) = 0.000763655 (6.83482) -Outpt time (%) = 0.00414377 (37.0874) -Other time (%) = 0.000965953 (8.64541) - -Nlocal: 625 ave 632 max 615 min -Histogram: 1 0 0 0 0 0 1 1 0 1 -Nghost: 291.5 ave 301 max 285 min -Histogram: 1 1 0 0 0 1 0 0 0 1 -Neighs: 7072.75 ave 7189 max 6937 min +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 = 28291 -Ave neighs/atom = 11.3164 -Neighbor list builds = 2 +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 - 90 0 45.509404 0 45.509404 347.93958 - 91 0 29.881947 0 29.881947 250.27062 - 92 0 25.683452 0 25.683452 223.42669 - 93 0 24.158419 0 24.158419 213.64351 - 94 0 23.012568 0 23.012568 206.23121 - 95 0 22.191987 0 22.191987 200.91388 - 96 0 21.561592 0 21.561592 196.84862 - 97 0 21.089121 0 21.089121 193.75399 - 98 0 20.73198 0 20.73198 191.44643 - 99 0 20.48274 0 20.48274 189.8478 - 100 0 20.311131 0 20.311131 188.7281 -Loop time of 0.00988698 on 4 procs for 10 steps with 2500 atoms + 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 = - 45.5094039801 20.4827401966 20.3111312486 - Force two-norm initial, final = 58894.3 2070.77 - Force max component initial, final = 4207.6 925.383 - Final line search alpha, max atom move = 0.000104736 0.0969209 - Iterations, force evaluations = 10 10 + 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 (%) = 0.0036155 (36.5683) -Neigh time (%) = 0.000613511 (6.20524) -Comm time (%) = 0.000611722 (6.18715) -Outpt time (%) = 0.0041613 (42.0887) -Other time (%) = 0.00088495 (8.95066) +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 630 max 622 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -Nghost: 294 ave 298 max 289 min -Histogram: 1 0 0 1 0 0 0 0 1 1 -Neighs: 7096 ave 7193 max 7033 min -Histogram: 1 0 2 0 0 0 0 0 0 1 - -Total # of neighbors = 28384 -Ave neighs/atom = 11.3536 -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 - 100 0 43.08594 0 43.08594 332.68673 - 101 0 28.661579 0 28.661579 242.45147 - 102 0 25.32545 0 25.32545 221.08034 - 103 0 23.712506 0 23.712506 210.71668 - 104 0 22.592269 0 22.592269 203.47101 - 105 0 21.598161 0 21.598161 197.01071 - 106 0 20.950053 0 20.950053 192.83025 - 107 0 20.464764 0 20.464764 189.66481 - 108 0 20.055911 0 20.055911 186.98476 - 109 0 19.786157 0 19.786157 185.23796 - 110 0 19.604596 0 19.604596 184.05364 -Loop time of 0.0103238 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 43.0859404532 19.7861566921 19.604596233 - Force two-norm initial, final = 55082.7 1907.59 - Force max component initial, final = 3731.92 384.226 - Final line search alpha, max atom move = 9.66347e-05 0.0371296 - Iterations, force evaluations = 10 11 - -Pair time (%) = 0.00396866 (38.442) -Neigh time (%) = 0.000616312 (5.96984) -Comm time (%) = 0.000684559 (6.63091) -Outpt time (%) = 0.0041281 (39.9864) -Other time (%) = 0.000926137 (8.97092) - -Nlocal: 625 ave 632 max 619 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Nghost: 295.5 ave 301 max 290 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 7098.25 ave 7224 max 7024 min -Histogram: 1 1 0 1 0 0 0 0 0 1 - -Total # of neighbors = 28393 -Ave neighs/atom = 11.3572 -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 - 110 0 43.689354 0 43.689354 336.47655 - 111 0 28.728036 0 28.728036 242.85389 - 112 0 25.048366 0 25.048366 219.29705 - 113 0 23.345603 0 23.345603 208.31232 - 114 0 22.292946 0 22.292946 201.51968 - 115 0 21.201448 0 21.201448 194.38951 - 116 0 20.581569 0 20.581569 190.36265 - 117 0 20.327729 0 20.327729 188.725 - 118 0 20.050902 0 20.050902 186.9381 - 119 0 19.87542 0 19.87542 185.76478 - 120 0 19.740897 0 19.740897 184.87784 -Loop time of 0.0116308 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 43.6893539155 19.875420194 19.7408972145 - Force two-norm initial, final = 55532.9 2246.37 - Force max component initial, final = 3905.62 379.718 - Final line search alpha, max atom move = 4.5381e-05 0.017232 - Iterations, force evaluations = 10 14 - -Pair time (%) = 0.00505459 (43.4586) -Neigh time (%) = 0.000608504 (5.23182) -Comm time (%) = 0.000807405 (6.94193) -Outpt time (%) = 0.0041703 (35.8555) -Other time (%) = 0.000990033 (8.51214) - -Nlocal: 625 ave 629 max 621 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Nghost: 294.75 ave 300 max 289 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Neighs: 7081.75 ave 7187 max 7012 min -Histogram: 1 0 2 0 0 0 0 0 0 1 - -Total # of neighbors = 28327 -Ave neighs/atom = 11.3308 -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 - 120 0 39.762655 0 39.762655 312.07093 - 121 0 28.329098 0 28.329098 240.46232 - 122 0 25.190947 0 25.190947 220.39229 - 123 0 24.161262 0 24.161262 213.76638 - 124 0 22.797261 0 22.797261 204.92233 - 125 0 22.211298 0 22.211298 201.13919 - 126 0 21.325249 0 21.325249 195.37561 - 127 0 20.980957 0 20.980957 193.13549 - 128 0 20.474028 0 20.474028 189.83872 - 129 0 20.15963 0 20.15963 187.7891 - 130 0 19.841573 0 19.841573 185.68449 -Loop time of 0.00985694 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 39.7626553557 20.159629904 19.8415729146 - Force two-norm initial, final = 48498.4 4556.46 - Force max component initial, final = 4169.26 2022.44 - Final line search alpha, max atom move = 0.000250523 0.506667 - Iterations, force evaluations = 10 10 - -Pair time (%) = 0.00360656 (36.589) -Neigh time (%) = 0.000610948 (6.19815) -Comm time (%) = 0.000626683 (6.35779) -Outpt time (%) = 0.00411278 (41.7247) -Other time (%) = 0.000899971 (9.13032) - -Nlocal: 625 ave 628 max 619 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 295 ave 301 max 289 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Neighs: 7081.5 ave 7157 max 7021 min -Histogram: 1 0 1 0 0 1 0 0 0 1 - -Total # of neighbors = 28326 -Ave neighs/atom = 11.3304 -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 - 130 0 40.708072 0 40.708072 317.79662 - 131 0 32.252891 0 32.252891 265.04097 - 132 0 25.253148 0 25.253148 220.7093 - 133 0 22.985404 0 22.985404 206.00647 - 134 0 21.504529 0 21.504529 196.4579 - 135 0 20.717093 0 20.717093 191.34957 - 136 0 20.147007 0 20.147007 187.6283 - 137 0 19.812272 0 19.812272 185.43795 - 138 0 19.518262 0 19.518262 183.5093 - 139 0 19.27535 0 19.27535 181.91313 - 140 0 19.064159 0 19.064159 180.50424 -Loop time of 0.0111875 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 40.7080717295 19.2753503435 19.0641588195 - Force two-norm initial, final = 53200.7 4165.59 - Force max component initial, final = 9019.04 2067.22 - Final line search alpha, max atom move = 0.000251198 0.519282 - Iterations, force evaluations = 10 13 - -Pair time (%) = 0.00468665 (41.8919) -Neigh time (%) = 0.000611603 (5.46685) -Comm time (%) = 0.000774741 (6.92506) -Outpt time (%) = 0.00416464 (37.2258) -Other time (%) = 0.00094986 (8.49037) - -Nlocal: 625 ave 631 max 620 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 296.5 ave 305 max 286 min -Histogram: 1 0 0 0 1 0 0 1 0 1 -Neighs: 7094.25 ave 7184 max 7005 min +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 = 28377 -Ave neighs/atom = 11.3508 -Neighbor list builds = 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 - 140 0 43.238944 0 43.238944 333.63402 - 141 0 37.772791 0 37.772791 299.63603 - 142 0 28.813962 0 28.813962 243.38732 - 143 0 23.7471 0 23.7471 210.9442 - 144 0 21.695359 0 21.695359 197.67202 - 145 0 20.707309 0 20.707309 191.24868 - 146 0 20.109283 0 20.109283 187.37116 - 147 0 19.565946 0 19.565946 183.80643 - 148 0 19.222014 0 19.222014 181.53991 - 149 0 18.986318 0 18.986318 180.00686 - 150 0 18.79921 0 18.79921 178.78867 -Loop time of 0.0115779 on 4 procs for 10 steps with 2500 atoms + 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 = - 43.238944131 18.9863177053 18.7992104811 - Force two-norm initial, final = 61756.3 2277.31 - Force max component initial, final = 19642.4 408.305 - Final line search alpha, max atom move = 0.000161232 0.0658319 - Iterations, force evaluations = 10 13 - -Pair time (%) = 0.00467896 (40.4129) -Neigh time (%) = 0.000918508 (7.93328) -Comm time (%) = 0.000837088 (7.23004) -Outpt time (%) = 0.00415814 (35.9144) -Other time (%) = 0.000985205 (8.50936) - -Nlocal: 625 ave 631 max 621 min -Histogram: 1 0 1 0 1 0 0 0 0 1 -Nghost: 296.25 ave 301 max 292 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Neighs: 7104.5 ave 7234 max 7049 min -Histogram: 2 1 0 0 0 0 0 0 0 1 - -Total # of neighbors = 28418 -Ave neighs/atom = 11.3672 -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 40.631556 0 40.631556 317.68909 - 151 0 27.998563 0 27.998563 238.55801 - 152 0 24.085615 0 24.085615 213.44491 - 153 0 23.361947 0 23.361947 208.83058 - 154 0 22.422206 0 22.422206 202.78092 - 155 0 21.352826 0 21.352826 195.80513 - 156 0 20.733426 0 20.733426 191.78332 - 157 0 20.344231 0 20.344231 189.26026 - 158 0 20.059995 0 20.059995 187.40574 - 159 0 19.80326 0 19.80326 185.6962 - 160 0 19.56288 0 19.56288 184.11364 -Loop time of 0.0123868 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 40.6315556997 19.8032597733 19.5628798594 - Force two-norm initial, final = 51016.6 2603.77 - Force max component initial, final = 4124.56 490.285 - Final line search alpha, max atom move = 0.000148524 0.0728192 - Iterations, force evaluations = 10 15 - -Pair time (%) = 0.00539958 (43.5914) -Neigh time (%) = 0.000916243 (7.39693) -Comm time (%) = 0.000932157 (7.52541) -Outpt time (%) = 0.00413156 (33.3545) -Other time (%) = 0.00100726 (8.13171) - -Nlocal: 625 ave 631 max 617 min -Histogram: 1 0 0 1 0 0 0 0 0 2 -Nghost: 297.25 ave 306 max 288 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Neighs: 7111.5 ave 7257 max 6972 min -Histogram: 1 0 0 0 2 0 0 0 0 1 - -Total # of neighbors = 28446 -Ave neighs/atom = 11.3784 -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 37.459748 0 37.459748 297.39446 - 161 0 27.008342 0 27.008342 231.87189 - 162 0 23.55846 0 23.55846 209.72038 - 163 0 22.275082 0 22.275082 201.45724 - 164 0 21.035268 0 21.035268 193.38031 - 165 0 20.4006 0 20.4006 189.28074 - 166 0 19.798494 0 19.798494 185.3161 - 167 0 19.484791 0 19.484791 183.28834 - 168 0 19.127403 0 19.127403 180.97895 - 169 0 18.966883 0 18.966883 179.92163 - 170 0 18.779388 0 18.779388 178.6778 -Loop time of 0.011189 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 37.4597478858 18.9668825526 18.7793878207 - Force two-norm initial, final = 45222.8 2763.09 - Force max component initial, final = 3930.01 911.56 - Final line search alpha, max atom move = 0.000259888 0.236904 - Iterations, force evaluations = 10 13 - -Pair time (%) = 0.00467473 (41.7798) -Neigh time (%) = 0.000609696 (5.44907) -Comm time (%) = 0.000785589 (7.0211) -Outpt time (%) = 0.0041585 (37.166) -Other time (%) = 0.000960469 (8.58406) - -Nlocal: 625 ave 634 max 619 min -Histogram: 2 0 0 0 0 1 0 0 0 1 -Nghost: 297.75 ave 306 max 289 min -Histogram: 1 0 0 1 0 0 0 1 0 1 -Neighs: 7093.5 ave 7251 max 7008 min -Histogram: 1 1 1 0 0 0 0 0 0 1 - -Total # of neighbors = 28374 -Ave neighs/atom = 11.3496 -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 39.736983 0 39.736983 312.04889 - 171 0 32.670091 0 32.670091 267.94663 - 172 0 25.125225 0 25.125225 220.11834 - 173 0 23.472269 0 23.472269 209.50751 - 174 0 22.285994 0 22.285994 201.78894 - 175 0 21.712864 0 21.712864 198.07839 - 176 0 20.864596 0 20.864596 192.52412 - 177 0 20.206314 0 20.206314 188.27383 - 178 0 19.863776 0 19.863776 186.03072 - 179 0 19.663781 0 19.663781 184.70381 - 180 0 19.396857 0 19.396857 182.96989 -Loop time of 0.0105218 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 39.736982943 19.6637807987 19.3968568644 - Force two-norm initial, final = 51012.8 2484.48 - Force max component initial, final = 10358.9 808.765 - Final line search alpha, max atom move = 0.000108275 0.0875687 - Iterations, force evaluations = 10 10 - -Pair time (%) = 0.00365663 (34.7528) -Neigh time (%) = 0.000624239 (5.9328) -Comm time (%) = 0.000856817 (8.14323) -Outpt time (%) = 0.00436527 (41.4877) -Other time (%) = 0.00101888 (9.6835) - -Nlocal: 625 ave 633 max 621 min -Histogram: 2 0 1 0 0 0 0 0 0 1 -Nghost: 299.75 ave 303 max 296 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Neighs: 7088.5 ave 7226 max 7028 min -Histogram: 2 1 0 0 0 0 0 0 0 1 - -Total # of neighbors = 28354 -Ave neighs/atom = 11.3416 -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 - 180 0 38.090382 0 38.090382 301.84634 - 181 0 27.457866 0 27.457866 235.15172 - 182 0 23.452099 0 23.452099 209.35383 - 183 0 22.25637 0 22.25637 201.68732 - 184 0 21.344109 0 21.344109 195.7928 - 185 0 20.49575 0 20.49575 190.2287 - 186 0 20.100177 0 20.100177 187.67573 - 187 0 19.833282 0 19.833282 185.91828 - 188 0 19.583615 0 19.583615 184.26737 - 189 0 19.347762 0 19.347762 182.73563 - 190 0 19.068833 0 19.068833 180.91987 -Loop time of 0.012095 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 38.09038188 19.3477617355 19.0688329296 - Force two-norm initial, final = 44730.9 2565.66 - Force max component initial, final = 3994.43 663.167 - Final line search alpha, max atom move = 0.000125743 0.0833887 - Iterations, force evaluations = 10 15 - -Pair time (%) = 0.00539517 (44.6067) -Neigh time (%) = 0.000610709 (5.04928) -Comm time (%) = 0.00091213 (7.5414) -Outpt time (%) = 0.00415063 (34.317) -Other time (%) = 0.00102633 (8.48561) - -Nlocal: 625 ave 633 max 617 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Nghost: 299.25 ave 307 max 294 min -Histogram: 1 1 0 0 1 0 0 0 0 1 -Neighs: 7084.75 ave 7217 max 7002 min -Histogram: 1 0 2 0 0 0 0 0 0 1 - -Total # of neighbors = 28339 -Ave neighs/atom = 11.3356 -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 - 190 0 39.598427 0 39.598427 311.0904 - 191 0 27.076596 0 27.076596 232.59076 - 192 0 23.719595 0 23.719595 211.08453 - 193 0 22.385486 0 22.385486 202.45786 - 194 0 21.468336 0 21.468336 196.52822 - 195 0 20.832364 0 20.832364 192.39147 - 196 0 20.150694 0 20.150694 187.93814 - 197 0 19.639201 0 19.639201 184.61333 - 198 0 19.197694 0 19.197694 181.7057 - 199 0 19.040786 0 19.040786 180.68211 - 200 0 18.874388 0 18.874388 179.5949 -Loop time of 0.0111361 on 4 procs for 10 steps with 2500 atoms - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - 39.5984273522 19.0407856143 18.874388446 - Force two-norm initial, final = 49696.6 1776.57 - Force max component initial, final = 3937.85 340.181 - Final line search alpha, max atom move = 7.5741e-05 0.0257657 + 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 (%) = 0.00431287 (38.7289) -Neigh time (%) = 0.000912547 (8.19453) -Comm time (%) = 0.000793397 (7.12458) -Outpt time (%) = 0.00415885 (37.3459) -Other time (%) = 0.000958383 (8.60613) +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 631 max 617 min -Histogram: 1 0 0 0 0 1 0 1 0 1 -Nghost: 302 ave 309 max 291 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Neighs: 7082.5 ave 7188 max 6995 min -Histogram: 1 0 0 1 0 1 0 0 0 1 +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 = 28330 -Ave neighs/atom = 11.332 +Total # of neighbors = 28987 +Ave neighs/atom = 11.5948 Neighbor list builds = 3 Dangerous builds = 0 diff --git a/couple/lammps_spparks/log.spparks.4 b/couple/lammps_spparks/log.spparks.4 index c94a67114a..e245935e3a 100644 --- a/couple/lammps_spparks/log.spparks.4 +++ b/couple/lammps_spparks/log.spparks.4 @@ -32,240 +32,240 @@ dump 1 10.0 dump.mc run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy 0 0 0 0 0 19766 - 10 18695 0 0 0.0238 5696 -Loop time of 0.0238506 on 4 procs + 10 18695 0 0 0.024 5696 +Loop time of 0.0240365 on 4 procs -Solve time (%) = 0.00179458 (7.52425) +Solve time (%) = 0.0017997 (7.48737) Update time (%) = 0 (0) -Comm time (%) = 0.00263894 (11.0645) -Outpt time (%) = 0.00416869 (17.4784) -App time (%) = 0.0136897 (57.3978) -Other time (%) = 0.00155866 (6.53511) +Comm time (%) = 0.00263286 (10.9536) +Outpt time (%) = 0.00416493 (17.3275) +App time (%) = 0.0137114 (57.044) +Other time (%) = 0.00172764 (7.18756) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy 10 18695 0 0 0 5696 - 20 37160 0 0 0.0251 11252 -Loop time of 0.0250745 on 4 procs + 20 25730 0 0 0.0114 4806 +Loop time of 0.0113776 on 4 procs -Solve time (%) = 0.00173712 (6.92783) +Solve time (%) = 0.000647247 (5.68877) Update time (%) = 0 (0) -Comm time (%) = 0.00340736 (13.589) -Outpt time (%) = 0.00420445 (16.7679) -App time (%) = 0.0142115 (56.677) -Other time (%) = 0.00151408 (6.03832) +Comm time (%) = 0.0013088 (11.5033) +Outpt time (%) = 0.00417346 (36.6812) +App time (%) = 0.0045594 (40.0733) +Other time (%) = 0.000688732 (6.05338) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 20 37160 0 0 0 11252 - 30 71357 0 0 0.0459 14332 -Loop time of 0.04594 on 4 procs + 20 25730 0 0 0 4806 + 30 31377 0 0 0.00985 4308 +Loop time of 0.00987101 on 4 procs -Solve time (%) = 0.0031864 (6.93602) +Solve time (%) = 0.000525832 (5.32704) Update time (%) = 0 (0) -Comm time (%) = 0.00637931 (13.8862) -Outpt time (%) = 0.00420976 (9.1636) -App time (%) = 0.02891 (62.9299) -Other time (%) = 0.00325453 (7.08431) +Comm time (%) = 0.0012235 (12.3949) +Outpt time (%) = 0.00415748 (42.1181) +App time (%) = 0.00343758 (34.825) +Other time (%) = 0.000526607 (5.33489) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 30 71357 0 0 0 14332 - 40 111945 0 0 0.0513 15246 -Loop time of 0.0512797 on 4 procs + 30 31377 0 0 0 4308 + 40 36311 0 0 0.0092 3840 +Loop time of 0.00922179 on 4 procs -Solve time (%) = 0.00379592 (7.40238) +Solve time (%) = 0.000474155 (5.14168) Update time (%) = 0 (0) -Comm time (%) = 0.00520986 (10.1597) -Outpt time (%) = 0.00418407 (8.1593) -App time (%) = 0.0350878 (68.4242) -Other time (%) = 0.00300211 (5.85437) +Comm time (%) = 0.00114667 (12.4344) +Outpt time (%) = 0.00414455 (44.943) +App time (%) = 0.00293165 (31.7905) +Other time (%) = 0.000524759 (5.69043) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 40 111945 0 0 0 15246 - 50 155942 0 0 0.0551 15864 -Loop time of 0.0551453 on 4 procs + 40 36311 0 0 0 3840 + 50 40886 0 0 0.00891 3534 +Loop time of 0.0089252 on 4 procs -Solve time (%) = 0.00414294 (7.51277) +Solve time (%) = 0.000433862 (4.86109) Update time (%) = 0 (0) -Comm time (%) = 0.00497705 (9.02533) -Outpt time (%) = 0.00417393 (7.56897) -App time (%) = 0.0384288 (69.6865) -Other time (%) = 0.00342256 (6.20643) +Comm time (%) = 0.00113171 (12.68) +Outpt time (%) = 0.00413698 (46.3517) +App time (%) = 0.00268257 (30.0561) +Other time (%) = 0.000540078 (6.05116) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 50 155942 0 0 0 15864 - 60 199882 0 0 0.055 16180 -Loop time of 0.0549836 on 4 procs + 50 40886 0 0 0 3534 + 60 44888 0 0 0.00831 3306 +Loop time of 0.00833625 on 4 procs -Solve time (%) = 0.00409502 (7.44771) +Solve time (%) = 0.000383437 (4.59963) Update time (%) = 0 (0) -Comm time (%) = 0.00487494 (8.86618) -Outpt time (%) = 0.0041855 (7.61226) -App time (%) = 0.0383996 (69.8383) -Other time (%) = 0.00342852 (6.23553) +Comm time (%) = 0.00106108 (12.7285) +Outpt time (%) = 0.00413227 (49.5699) +App time (%) = 0.00232393 (27.8774) +Other time (%) = 0.000435531 (5.22455) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 60 199882 0 0 0 16180 - 70 243576 0 0 0.0543 16364 -Loop time of 0.0543032 on 4 procs + 60 44888 0 0 0 3306 + 70 48583 0 0 0.00806 3078 +Loop time of 0.0080772 on 4 procs -Solve time (%) = 0.00411582 (7.57934) +Solve time (%) = 0.000353277 (4.37375) Update time (%) = 0 (0) -Comm time (%) = 0.00476968 (8.78343) -Outpt time (%) = 0.00421274 (7.75781) -App time (%) = 0.0380446 (70.0596) -Other time (%) = 0.00316036 (5.81984) +Comm time (%) = 0.00102895 (12.739) +Outpt time (%) = 0.0041061 (50.8357) +App time (%) = 0.00213838 (26.4742) +Other time (%) = 0.000450492 (5.57732) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 70 243576 0 0 0 16364 - 80 285739 0 0 0.0528 16474 -Loop time of 0.0528357 on 4 procs + 70 48583 0 0 0 3078 + 80 52044 0 0 0.00786 2998 +Loop time of 0.00788343 on 4 procs -Solve time (%) = 0.00397241 (7.51842) +Solve time (%) = 0.000333607 (4.23175) Update time (%) = 0 (0) -Comm time (%) = 0.00456983 (8.64913) -Outpt time (%) = 0.00418466 (7.92014) -App time (%) = 0.0366864 (69.4348) -Other time (%) = 0.00342244 (6.47751) +Comm time (%) = 0.00101435 (12.8669) +Outpt time (%) = 0.00420028 (53.2799) +App time (%) = 0.00198931 (25.234) +Other time (%) = 0.000345886 (4.3875) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 80 285739 0 0 0 16474 - 90 328865 0 0 0.0541 16574 -Loop time of 0.0540905 on 4 procs + 80 52044 0 0 0 2998 + 90 55352 0 0 0.0083 3026 +Loop time of 0.00831437 on 4 procs -Solve time (%) = 0.00407141 (7.52704) +Solve time (%) = 0.00031358 (3.77154) Update time (%) = 0 (0) -Comm time (%) = 0.00509423 (9.41798) -Outpt time (%) = 0.00416058 (7.69189) -App time (%) = 0.037453 (69.2414) -Other time (%) = 0.00331128 (6.12173) +Comm time (%) = 0.00111783 (13.4445) +Outpt time (%) = 0.00467652 (56.2462) +App time (%) = 0.00188529 (22.6751) +Other time (%) = 0.00032115 (3.86259) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 90 328865 0 0 0 16574 - 100 370906 0 0 0.0521 16700 -Loop time of 0.052161 on 4 procs + 90 55352 0 0 0 3026 + 100 58494 0 0 0.00733 2742 +Loop time of 0.00735307 on 4 procs -Solve time (%) = 0.00394207 (7.5575) +Solve time (%) = 0.000297189 (4.0417) Update time (%) = 0 (0) -Comm time (%) = 0.00448853 (8.60514) -Outpt time (%) = 0.00420278 (8.05732) -App time (%) = 0.0365073 (69.9896) -Other time (%) = 0.00302035 (5.79043) +Comm time (%) = 0.000801027 (10.8938) +Outpt time (%) = 0.00418043 (56.8529) +App time (%) = 0.00179577 (24.422) +Other time (%) = 0.000278652 (3.7896) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 100 370906 0 0 0 16700 - 110 412832 0 0 0.0522 16720 -Loop time of 0.0522521 on 4 procs + 100 58494 0 0 0 2742 + 110 61498 0 0 0.00732 2636 +Loop time of 0.00733691 on 4 procs -Solve time (%) = 0.00389487 (7.454) +Solve time (%) = 0.000282168 (3.84587) Update time (%) = 0 (0) -Comm time (%) = 0.00480688 (9.1994) -Outpt time (%) = 0.00418276 (8.00496) -App time (%) = 0.0364478 (69.7539) -Other time (%) = 0.00291973 (5.58779) +Comm time (%) = 0.000877678 (11.9625) +Outpt time (%) = 0.00414526 (56.4987) +App time (%) = 0.00174332 (23.7609) +Other time (%) = 0.000288486 (3.93199) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 110 412832 0 0 0 16720 - 120 455601 0 0 0.0532 16624 -Loop time of 0.053195 on 4 procs + 110 61498 0 0 0 2636 + 120 64343 0 0 0.00719 2518 +Loop time of 0.00721735 on 4 procs -Solve time (%) = 0.00402176 (7.56042) +Solve time (%) = 0.000270605 (3.74937) Update time (%) = 0 (0) -Comm time (%) = 0.00451022 (8.47866) -Outpt time (%) = 0.00420237 (7.89993) -App time (%) = 0.0371734 (69.8815) -Other time (%) = 0.0032872 (6.17952) +Comm time (%) = 0.00078702 (10.9046) +Outpt time (%) = 0.00416625 (57.7254) +App time (%) = 0.00162369 (22.497) +Other time (%) = 0.000369787 (5.12359) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 120 455601 0 0 0 16624 - 130 496928 0 0 0.0518 16680 -Loop time of 0.0517759 on 4 procs + 120 64343 0 0 0 2518 + 130 66901 0 0 0.00709 2480 +Loop time of 0.00710845 on 4 procs -Solve time (%) = 0.00390083 (7.53405) +Solve time (%) = 0.000247002 (3.47476) Update time (%) = 0 (0) -Comm time (%) = 0.00490749 (9.47832) -Outpt time (%) = 0.00419682 (8.10574) -App time (%) = 0.0358473 (69.2355) -Other time (%) = 0.00292349 (5.64642) +Comm time (%) = 0.00100386 (14.1221) +Outpt time (%) = 0.00416774 (58.6307) +App time (%) = 0.00143349 (20.166) +Other time (%) = 0.00025636 (3.60641) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 130 496928 0 0 0 16680 - 140 538259 0 0 0.0516 16742 -Loop time of 0.0515933 on 4 procs + 130 66901 0 0 0 2480 + 140 69617 0 0 0.00723 2462 +Loop time of 0.00725645 on 4 procs -Solve time (%) = 0.00388205 (7.52433) +Solve time (%) = 0.000262678 (3.61992) Update time (%) = 0 (0) -Comm time (%) = 0.00433862 (8.40927) -Outpt time (%) = 0.00422275 (8.18469) -App time (%) = 0.035884 (69.5516) -Other time (%) = 0.00326592 (6.33012) +Comm time (%) = 0.000848353 (11.691) +Outpt time (%) = 0.00418752 (57.7076) +App time (%) = 0.00152171 (20.9704) +Other time (%) = 0.000436187 (6.01102) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 140 538259 0 0 0 16742 - 150 579522 0 0 0.0509 16750 -Loop time of 0.050873 on 4 procs + 140 69617 0 0 0 2462 + 150 72516 0 0 0.0077 2368 +Loop time of 0.00771403 on 4 procs -Solve time (%) = 0.00384885 (7.56561) +Solve time (%) = 0.000279188 (3.61922) Update time (%) = 0 (0) -Comm time (%) = 0.00420284 (8.26144) -Outpt time (%) = 0.00416505 (8.18716) -App time (%) = 0.0357392 (70.2519) -Other time (%) = 0.00291699 (5.73387) +Comm time (%) = 0.00115103 (14.9212) +Outpt time (%) = 0.00420797 (54.5495) +App time (%) = 0.00164241 (21.2911) +Other time (%) = 0.000433445 (5.61892) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 150 579522 0 0 0 16750 - 160 620735 0 0 0.0508 16804 -Loop time of 0.0507869 on 4 procs + 150 72516 0 0 0 2368 + 160 75201 0 0 0.00745 2384 +Loop time of 0.00747746 on 4 procs -Solve time (%) = 0.00386167 (7.60367) +Solve time (%) = 0.00026089 (3.48901) Update time (%) = 0 (0) -Comm time (%) = 0.00436699 (8.59867) -Outpt time (%) = 0.004188 (8.24623) -App time (%) = 0.0356269 (70.1499) -Other time (%) = 0.00274324 (5.40148) +Comm time (%) = 0.00115579 (15.457) +Outpt time (%) = 0.00416714 (55.7293) +App time (%) = 0.0015164 (20.2796) +Other time (%) = 0.000377238 (5.045) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 160 620735 0 0 0 16804 - 170 661513 0 0 0.0502 16774 -Loop time of 0.0501909 on 4 procs + 160 75201 0 0 0 2384 + 170 77794 0 0 0.00709 2286 +Loop time of 0.00710869 on 4 procs -Solve time (%) = 0.00382435 (7.61961) +Solve time (%) = 0.000261724 (3.68175) Update time (%) = 0 (0) -Comm time (%) = 0.00403231 (8.03395) -Outpt time (%) = 0.00417322 (8.31469) -App time (%) = 0.0352325 (70.197) -Other time (%) = 0.0029285 (5.83471) +Comm time (%) = 0.000879705 (12.3751) +Outpt time (%) = 0.00419676 (59.0371) +App time (%) = 0.00145274 (20.4362) +Other time (%) = 0.000317752 (4.46992) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 170 661513 0 0 0 16774 - 180 702620 0 0 0.0508 16826 -Loop time of 0.0508537 on 4 procs + 170 77794 0 0 0 2286 + 180 80320 0 0 0.00723 2186 +Loop time of 0.00725418 on 4 procs -Solve time (%) = 0.00388062 (7.63094) +Solve time (%) = 0.000241041 (3.32279) Update time (%) = 0 (0) -Comm time (%) = 0.00437874 (8.61045) -Outpt time (%) = 0.00420845 (8.27559) -App time (%) = 0.0355544 (69.915) -Other time (%) = 0.00283152 (5.56797) +Comm time (%) = 0.00100464 (13.8491) +Outpt time (%) = 0.00413877 (57.0535) +App time (%) = 0.00144053 (19.8579) +Other time (%) = 0.000429213 (5.91677) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 180 702620 0 0 0 16826 - 190 742463 0 0 0.0496 16890 -Loop time of 0.049649 on 4 procs + 180 80320 0 0 0 2186 + 190 82621 0 0 0.00686 2204 +Loop time of 0.00687295 on 4 procs -Solve time (%) = 0.00372994 (7.51262) +Solve time (%) = 0.000222385 (3.23565) Update time (%) = 0 (0) -Comm time (%) = 0.00441605 (8.89454) -Outpt time (%) = 0.00429779 (8.65635) -App time (%) = 0.0345167 (69.5214) -Other time (%) = 0.00268853 (5.41507) +Comm time (%) = 0.000860512 (12.5203) +Outpt time (%) = 0.00418121 (60.8357) +App time (%) = 0.00126499 (18.4053) +Other time (%) = 0.000343859 (5.00308) run 10Setting up run ... Time Naccept Nreject Nsweeps CPU Energy - 190 742463 0 0 0 16890 - 200 782636 0 0 0.0499 16838 -Loop time of 0.0498925 on 4 procs + 190 82621 0 0 0 2204 + 200 84907 0 0 0.00681 2276 +Loop time of 0.0068413 on 4 procs -Solve time (%) = 0.00378954 (7.59541) +Solve time (%) = 0.000233412 (3.4118) Update time (%) = 0 (0) -Comm time (%) = 0.00419956 (8.41722) -Outpt time (%) = 0.00423026 (8.47874) -App time (%) = 0.0347213 (69.5921) -Other time (%) = 0.00295192 (5.91656) +Comm time (%) = 0.000758171 (11.0823) +Outpt time (%) = 0.00421125 (61.5562) +App time (%) = 0.00125164 (18.2953) +Other time (%) = 0.000386834 (5.65439)