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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
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