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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)
1 by 1 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 = 2.85036 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 9.3150455 0 9.3150455 97.103602
1 0 3.0727032 0 3.0727032 56.391395
2 0 2.4831365 0 2.4831365 52.450383
3 0 2.1851987 0 2.1851987 50.430755
4 0 1.9671681 0 1.9671681 48.939108
5 0 1.8292753 0 1.8292753 47.969182
6 0 1.7386325 0 1.7386325 47.341991
7 0 1.6672907 0 1.6672907 46.865385
8 0 1.6046164 0 1.6046164 46.429986
9 0 1.5099314 0 1.5099314 45.748095
10 0 1.4106898 0 1.4106898 45.035856
Loop time of 0.035866 on 1 procs for 10 steps with 2500 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
9.31504545511 1.50993136661 1.41068980202
Force two-norm initial, final = 14635.9 857.658
Force max component initial, final = 332.921 80.6474
Final line search alpha, max atom move = 0.0003705 0.0298798
Iterations, force evaluations = 10 17
Pair time (%) = 0.0250154 (69.7467)
Neigh time (%) = 0.00361013 (10.0656)
Comm time (%) = 0.000285625 (0.796368)
Outpt time (%) = 0.00396585 (11.0574)
Other time (%) = 0.00298905 (8.33394)
Nlocal: 2500 ave 2500 max 2500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 526 ave 526 max 526 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 27247 ave 27247 max 27247 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 27247
Ave neighs/atom = 10.8988
Neighbor list builds = 3
Dangerous builds = 0
minimize 0.001 0.001 10 1000
WARNING: Resetting reneighboring criteria during minimization
Memory usage per processor = 3.23183 Mbytes
Step Temp E_pair E_mol TotEng Press
10 0 12.002101 0 12.002101 114.02687
11 0 5.3220163 0 5.3220163 70.950301
12 0 4.1162407 0 4.1162407 62.953059
13 0 3.2208482 0 3.2208482 56.887942
14 0 2.8397825 0 2.8397825 54.301623
15 0 2.019668 0 2.019668 48.619305
16 0 1.8710381 0 1.8710381 47.601138
17 0 1.5160328 0 1.5160328 45.108872
18 0 1.3630386 0 1.3630386 44.05177
19 0 1.1924745 0 1.1924745 42.849287
20 0 1.0523828 0 1.0523828 41.861394
Loop time of 0.0252161 on 1 procs for 10 steps with 2500 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
12.0021008911 1.1924745171 1.0523827917
Force two-norm initial, final = 21524.6 1259.91
Force max component initial, final = 1527.37 241.935
Final line search alpha, max atom move = 0.000346619 0.0838594
Iterations, force evaluations = 10 10
Pair time (%) = 0.0147347 (58.4339)
Neigh time (%) = 0.00360608 (14.3007)
Comm time (%) = 0.000231743 (0.919027)
Outpt time (%) = 0.00401402 (15.9185)
Other time (%) = 0.00262952 (10.4279)
Nlocal: 2500 ave 2500 max 2500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 528 ave 528 max 528 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 27366 ave 27366 max 27366 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 27366
Ave neighs/atom = 10.9464
Neighbor list builds = 3
Dangerous builds = 0
minimize 0.001 0.001 10 1000
WARNING: Resetting reneighboring criteria during minimization
Memory usage per processor = 3.23183 Mbytes
Step Temp E_pair E_mol TotEng Press
20 0 10.274114 0 10.274114 102.04597
21 0 4.2587067 0 4.2587067 63.257085
22 0 3.4579606 0 3.4579606 57.918783
23 0 2.6091259 0 2.6091259 52.140871
24 0 2.2414512 0 2.2414512 49.626887
25 0 1.4257571 0 1.4257571 43.928929
26 0 1.2604412 0 1.2604412 42.77986
27 0 0.93381201 0 0.93381201 40.441383
28 0 0.77305388 0 0.77305388 39.333891
29 0 0.66272332 0 0.66272332 38.57176
30 0 0.57357831 0 0.57357831 37.947153
Loop time of 0.026665 on 1 procs for 10 steps with 2500 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
10.2741143789 0.662723315031 0.57357831099
Force two-norm initial, final = 20598.4 860.344
Force max component initial, final = 1387.12 253.617
Final line search alpha, max atom move = 0.00039155 0.0993038
Iterations, force evaluations = 10 11
Pair time (%) = 0.0160739 (60.2811)
Neigh time (%) = 0.00360513 (13.5201)
Comm time (%) = 0.000238419 (0.894126)
Outpt time (%) = 0.00400496 (15.0195)
Other time (%) = 0.00274253 (10.2851)
Nlocal: 2500 ave 2500 max 2500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 533 ave 533 max 533 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 27534 ave 27534 max 27534 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 27534
Ave neighs/atom = 11.0136
Neighbor list builds = 3
Dangerous builds = 0
minimize 0.001 0.001 10 1000
WARNING: Resetting reneighboring criteria during minimization
Memory usage per processor = 3.23183 Mbytes
Step Temp E_pair E_mol TotEng Press
30 0 8.9362793 0 8.9362793 92.757153
31 0 3.9724633 0 3.9724633 60.7212
32 0 2.6325511 0 2.6325511 51.784932
33 0 1.9937863 0 1.9937863 47.422917
34 0 1.6064073 0 1.6064073 44.757737
35 0 1.1546808 0 1.1546808 41.600404
36 0 0.93474074 0 0.93474074 40.067859
37 0 0.67833269 0 0.67833269 38.264916
38 0 0.51906207 0 0.51906207 37.145018
39 0 0.31997654 0 0.31997654 35.736062
40 0 0.18467885 0 0.18467885 34.785873
Loop time of 0.0250409 on 1 procs for 10 steps with 2500 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
8.93627934206 0.319976542343 0.184678853337
Force two-norm initial, final = 18864.2 753.682
Force max component initial, final = 1617.71 221.622
Final line search alpha, max atom move = 0.000384932 0.0853095
Iterations, force evaluations = 10 10
Pair time (%) = 0.0145993 (58.302)
Neigh time (%) = 0.00361705 (14.4446)
Comm time (%) = 0.000240088 (0.958783)
Outpt time (%) = 0.00393724 (15.7233)
Other time (%) = 0.00264716 (10.5714)
Nlocal: 2500 ave 2500 max 2500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 531 ave 531 max 531 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 27582 ave 27582 max 27582 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 27582
Ave neighs/atom = 11.0328
Neighbor list builds = 3
Dangerous builds = 0
minimize 0.001 0.001 10 1000
WARNING: Resetting reneighboring criteria during minimization
Memory usage per processor = 3.23183 Mbytes
Step Temp E_pair E_mol TotEng Press
40 0 7.767847 0 7.767847 84.925704
41 0 3.0582618 0 3.0582618 54.426036
42 0 2.3262167 0 2.3262167 49.551755
43 0 1.5424972 0 1.5424972 44.209493
44 0 1.1584069 0 1.1584069 41.573231
45 0 0.64653104 0 0.64653104 37.962296
46 0 0.40723134 0 0.40723134 36.303826
47 0 0.22801463 0 0.22801463 35.027621
48 0 0.083516845 0 0.083516845 34.013608
49 0 0.0031254794 0 0.0031254794 33.45763
50 0 -0.081313313 0 -0.081313313 32.838812
Loop time of 0.0265579 on 1 procs for 10 steps with 2500 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
7.76784700214 0.00312547942455 -0.0813133129634
Force two-norm initial, final = 17487.9 1815.23
Force max component initial, final = 1273.66 876.61
Final line search alpha, max atom move = 0.00073525 0.644528
Iterations, force evaluations = 10 11
Pair time (%) = 0.016026 (60.3437)
Neigh time (%) = 0.003613 (13.6042)
Comm time (%) = 0.000234604 (0.883367)
Outpt time (%) = 0.00397921 (14.9831)
Other time (%) = 0.0027051 (10.1857)
Nlocal: 2500 ave 2500 max 2500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 535 ave 535 max 535 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 27865 ave 27865 max 27865 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 27865
Ave neighs/atom = 11.146
Neighbor list builds = 3
Dangerous builds = 0
minimize 0.001 0.001 10 1000
WARNING: Resetting reneighboring criteria during minimization
Memory usage per processor = 3.23183 Mbytes
Step Temp E_pair E_mol TotEng Press
50 0 7.6174014 0 7.6174014 83.803569
51 0 6.2032266 0 6.2032266 74.797688
52 0 2.5148735 0 2.5148735 50.744231
53 0 1.6582304 0 1.6582304 44.949256
54 0 1.1103519 0 1.1103519 41.160347
55 0 0.69940704 0 0.69940704 38.296984
56 0 0.31006967 0 0.31006967 35.549044
57 0 0.081622161 0 0.081622161 33.934922
58 0 -0.090832662 0 -0.090832662 32.712284
59 0 -0.21786156 0 -0.21786156 31.812246
60 0 -0.32169958 0 -0.32169958 31.078298
Loop time of 0.0236218 on 1 procs for 10 steps with 2500 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
7.6174013995 -0.217861563426 -0.321699583013
Force two-norm initial, final = 21782.8 679.792
Force max component initial, final = 8739.6 189.661
Final line search alpha, max atom move = 0.000489439 0.0928273
Iterations, force evaluations = 10 10
Pair time (%) = 0.0145402 (61.5541)
Neigh time (%) = 0.00240993 (10.2022)
Comm time (%) = 0.000175714 (0.743866)
Outpt time (%) = 0.00391126 (16.5578)
Other time (%) = 0.0025847 (10.942)
Nlocal: 2500 ave 2500 max 2500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 541 ave 541 max 541 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 27986 ave 27986 max 27986 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 27986
Ave neighs/atom = 11.1944
Neighbor list builds = 2
Dangerous builds = 0
minimize 0.001 0.001 10 1000
WARNING: Resetting reneighboring criteria during minimization
Memory usage per processor = 3.23183 Mbytes
Step Temp E_pair E_mol TotEng Press
60 0 5.8294051 0 5.8294051 71.780312
61 0 2.2883695 0 2.2883695 48.754944
62 0 0.81882056 0 0.81882056 38.788188
63 0 0.50349389 0 0.50349389 36.603591
64 0 0.13140705 0 0.13140705 33.961812
65 0 -0.085091833 0 -0.085091833 32.438467
66 0 -0.28867774 0 -0.28867774 30.97302
67 0 -0.42572348 0 -0.42572348 30.002898
68 0 -0.52736622 0 -0.52736622 29.258456
69 0 -0.66178936 0 -0.66178936 28.29934
70 0 -0.72324173 0 -0.72324173 27.862878
Loop time of 0.0249891 on 1 procs for 10 steps with 2500 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
5.82940513955 -0.661789361841 -0.7232417307
Force two-norm initial, final = 15029.7 727.267
Force max component initial, final = 1482.04 154.38
Final line search alpha, max atom move = 0.000666311 0.102865
Iterations, force evaluations = 10 10
Pair time (%) = 0.0145392 (58.1823)
Neigh time (%) = 0.00362301 (14.4983)
Comm time (%) = 0.000231981 (0.928329)
Outpt time (%) = 0.00396943 (15.8846)
Other time (%) = 0.00262547 (10.5064)
Nlocal: 2500 ave 2500 max 2500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 552 ave 552 max 552 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 28290 ave 28290 max 28290 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 28290
Ave neighs/atom = 11.316
Neighbor list builds = 3
Dangerous builds = 0
minimize 0.001 0.001 10 1000
WARNING: Resetting reneighboring criteria during minimization
Memory usage per processor = 3.23183 Mbytes
Step Temp E_pair E_mol TotEng Press
70 0 4.9285377 0 4.9285377 65.515598
71 0 1.5586603 0 1.5586603 43.561052
72 0 0.44697741 0 0.44697741 35.981964
73 0 0.069754802 0 0.069754802 33.298965
74 0 -0.2107147 0 -0.2107147 31.327263
75 0 -0.35830772 0 -0.35830772 30.28328
76 0 -0.57195013 0 -0.57195013 28.739001
77 0 -0.68409153 0 -0.68409153 27.931128
78 0 -0.79228314 0 -0.79228314 27.146502
79 0 -0.86504711 0 -0.86504711 26.626848
80 0 -0.91680491 0 -0.91680491 26.257842
Loop time of 0.0249 on 1 procs for 10 steps with 2500 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
4.92853774479 -0.865047109705 -0.916804912211
Force two-norm initial, final = 14034.9 476.228
Force max component initial, final = 1270.06 91.1396
Final line search alpha, max atom move = 0.00036629 0.0333835
Iterations, force evaluations = 10 10
Pair time (%) = 0.0144863 (58.1781)
Neigh time (%) = 0.003613 (14.51)
Comm time (%) = 0.000246048 (0.988146)
Outpt time (%) = 0.00392914 (15.7797)
Other time (%) = 0.00262547 (10.5441)
Nlocal: 2500 ave 2500 max 2500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 551 ave 551 max 551 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 28409 ave 28409 max 28409 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 28409
Ave neighs/atom = 11.3636
Neighbor list builds = 3
Dangerous builds = 0
minimize 0.001 0.001 10 1000
WARNING: Resetting reneighboring criteria during minimization
Memory usage per processor = 3.23183 Mbytes
Step Temp E_pair E_mol TotEng Press
80 0 4.7702655 0 4.7702655 64.412746
81 0 1.4138967 0 1.4138967 42.494974
82 0 0.39709508 0 0.39709508 35.562808
83 0 0.091357616 0 0.091357616 33.433831
84 0 -0.14995689 0 -0.14995689 31.744545
85 0 -0.34070771 0 -0.34070771 30.384745
86 0 -0.56311713 0 -0.56311713 28.778505
87 0 -0.69122357 0 -0.69122357 27.855817
88 0 -0.77324301 0 -0.77324301 27.264482
89 0 -0.84548243 0 -0.84548243 26.734692
90 0 -0.90609547 0 -0.90609547 26.289732
Loop time of 0.0249319 on 1 procs for 10 steps with 2500 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
4.77026550795 -0.845482429321 -0.906095466828
Force two-norm initial, final = 13429.1 828.371
Force max component initial, final = 1191.96 285.981
Final line search alpha, max atom move = 0.000318774 0.0911633
Iterations, force evaluations = 10 10
Pair time (%) = 0.014478 (58.07)
Neigh time (%) = 0.00361109 (14.4838)
Comm time (%) = 0.000230074 (0.922809)
Outpt time (%) = 0.00393724 (15.792)
Other time (%) = 0.00267553 (10.7314)
Nlocal: 2500 ave 2500 max 2500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 557 ave 557 max 557 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 28482 ave 28482 max 28482 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 28482
Ave neighs/atom = 11.3928
Neighbor list builds = 3
Dangerous builds = 0
minimize 0.001 0.001 10 1000
WARNING: Resetting reneighboring criteria during minimization
Memory usage per processor = 3.23183 Mbytes
Step Temp E_pair E_mol TotEng Press
90 0 4.6721167 0 4.6721167 63.632364
91 0 1.6951784 0 1.6951784 44.238331
92 0 0.44841999 0 0.44841999 35.811459
93 0 0.10249086 0 0.10249086 33.388633
94 0 -0.30440803 0 -0.30440803 30.509055
95 0 -0.58377427 0 -0.58377427 28.505707
96 0 -0.79655365 0 -0.79655365 26.960847
97 0 -0.90735594 0 -0.90735594 26.157017
98 0 -0.99343895 0 -0.99343895 25.51798
99 0 -1.0302142 0 -1.0302142 25.251301
100 0 -1.0696142 0 -1.0696142 24.971979
Loop time of 0.0263698 on 1 procs for 10 steps with 2500 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
4.67211666559 -1.03021419494 -1.06961424119
Force two-norm initial, final = 13689.6 576.187
Force max component initial, final = 1523.72 245.904
Final line search alpha, max atom move = 0.000449346 0.110496
Iterations, force evaluations = 10 11
Pair time (%) = 0.0158815 (60.2262)
Neigh time (%) = 0.00362802 (13.7582)
Comm time (%) = 0.000239134 (0.906847)
Outpt time (%) = 0.00393391 (14.9182)
Other time (%) = 0.00268722 (10.1905)
Nlocal: 2500 ave 2500 max 2500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 553 ave 553 max 553 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 28522 ave 28522 max 28522 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 28522
Ave neighs/atom = 11.4088
Neighbor list builds = 3
Dangerous builds = 0
minimize 0.001 0.001 10 1000
WARNING: Resetting reneighboring criteria during minimization
Memory usage per processor = 3.23183 Mbytes
Step Temp E_pair E_mol TotEng Press
100 0 4.0553768 0 4.0553768 59.538
101 0 0.97860768 0 0.97860768 39.398542
102 0 0.011581326 0 0.011581326 32.777939
103 0 -0.29467441 0 -0.29467441 30.628112
104 0 -0.49830972 0 -0.49830972 29.178225
105 0 -0.7295283 0 -0.7295283 27.468245
106 0 -0.83934397 0 -0.83934397 26.687019
107 0 -0.90122046 0 -0.90122046 26.263579
108 0 -0.96663619 0 -0.96663619 25.786343
109 0 -1.0417159 0 -1.0417159 25.23983
110 0 -1.122473 0 -1.122473 24.64702
Loop time of 0.0294309 on 1 procs for 10 steps with 2500 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
4.05537676723 -1.04171594687 -1.12247296867
Force two-norm initial, final = 12331.6 860.308
Force max component initial, final = 1058.89 313.708
Final line search alpha, max atom move = 0.000932331 0.292479
Iterations, force evaluations = 10 13
Pair time (%) = 0.0187619 (63.749)
Neigh time (%) = 0.00360394 (12.2454)
Comm time (%) = 0.000266552 (0.905689)
Outpt time (%) = 0.0039897 (13.5562)
Other time (%) = 0.00280881 (9.54375)
Nlocal: 2500 ave 2500 max 2500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 550 ave 550 max 550 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 28527 ave 28527 max 28527 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 28527
Ave neighs/atom = 11.4108
Neighbor list builds = 3
Dangerous builds = 0
minimize 0.001 0.001 10 1000
WARNING: Resetting reneighboring criteria during minimization
Memory usage per processor = 3.23183 Mbytes
Step Temp E_pair E_mol TotEng Press
110 0 4.0088675 0 4.0088675 59.056837
111 0 2.2995428 0 2.2995428 47.949107
112 0 0.99828672 0 0.99828672 39.337343
113 0 0.13527687 0 0.13527687 33.474345
114 0 -0.20926445 0 -0.20926445 31.05957
115 0 -0.47575259 0 -0.47575259 29.164559
116 0 -0.67474214 0 -0.67474214 27.723517
117 0 -0.8468153 0 -0.8468153 26.486294
118 0 -0.95515511 0 -0.95515511 25.685323
119 0 -1.0564735 0 -1.0564735 24.951805
120 0 -1.0948823 0 -1.0948823 24.677001
Loop time of 0.027849 on 1 procs for 10 steps with 2500 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
4.00886751896 -1.05647353137 -1.09488226118
Force two-norm initial, final = 12395.7 461.929
Force max component initial, final = 2663.69 76.5856
Final line search alpha, max atom move = 0.000326804 0.0250284
Iterations, force evaluations = 10 12
Pair time (%) = 0.017323 (62.2035)
Neigh time (%) = 0.003613 (12.9735)
Comm time (%) = 0.000246763 (0.886077)
Outpt time (%) = 0.0039196 (14.0745)
Other time (%) = 0.00274658 (9.86242)
Nlocal: 2500 ave 2500 max 2500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 554 ave 554 max 554 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 28631 ave 28631 max 28631 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 28631
Ave neighs/atom = 11.4524
Neighbor list builds = 3
Dangerous builds = 0
minimize 0.001 0.001 10 1000
WARNING: Resetting reneighboring criteria during minimization
Memory usage per processor = 3.23183 Mbytes
Step Temp E_pair E_mol TotEng Press
120 0 3.6078219 0 3.6078219 56.132202
121 0 1.14077 0 1.14077 40.040613
122 0 -0.10482013 0 -0.10482013 31.597603
123 0 -0.42488667 0 -0.42488667 29.333621
124 0 -0.65936545 0 -0.65936545 27.682524
125 0 -0.84075312 0 -0.84075312 26.378534
126 0 -0.96129843 0 -0.96129843 25.497027
127 0 -1.0968129 0 -1.0968129 24.512431
128 0 -1.1694506 0 -1.1694506 23.977989
129 0 -1.2126457 0 -1.2126457 23.660862
130 0 -1.2583205 0 -1.2583205 23.335303
Loop time of 0.0279129 on 1 procs for 10 steps with 2500 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
3.60782185256 -1.21264568701 -1.25832049648
Force two-norm initial, final = 12338.7 511.335
Force max component initial, final = 1518.5 147.585
Final line search alpha, max atom move = 0.000294687 0.0434913
Iterations, force evaluations = 10 12
Pair time (%) = 0.0173075 (62.0056)
Neigh time (%) = 0.00363278 (13.0147)
Comm time (%) = 0.000241041 (0.863549)
Outpt time (%) = 0.00393629 (14.1021)
Other time (%) = 0.00279522 (10.0141)
Nlocal: 2500 ave 2500 max 2500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 558 ave 558 max 558 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 28611 ave 28611 max 28611 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 28611
Ave neighs/atom = 11.4444
Neighbor list builds = 3
Dangerous builds = 0
minimize 0.001 0.001 10 1000
WARNING: Resetting reneighboring criteria during minimization
Memory usage per processor = 3.23183 Mbytes
Step Temp E_pair E_mol TotEng Press
130 0 3.1243455 0 3.1243455 52.793945
131 0 0.71565075 0 0.71565075 37.056227
132 0 -0.27217454 0 -0.27217454 30.343304
133 0 -0.61618257 0 -0.61618257 27.874909
134 0 -0.7988002 0 -0.7988002 26.598662
135 0 -0.91256484 0 -0.91256484 25.789333
136 0 -1.0890032 0 -1.0890032 24.463878
137 0 -1.1980686 0 -1.1980686 23.681987
138 0 -1.2567103 0 -1.2567103 23.266253
139 0 -1.3060322 0 -1.3060322 22.899986
140 0 -1.359869 0 -1.359869 22.502063
Loop time of 0.0308802 on 1 procs for 10 steps with 2500 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
3.12434547963 -1.30603224583 -1.35986897103
Force two-norm initial, final = 11522.7 423.596
Force max component initial, final = 1304.48 166.359
Final line search alpha, max atom move = 0.000640699 0.106586
Iterations, force evaluations = 10 14
Pair time (%) = 0.02019 (65.3817)
Neigh time (%) = 0.00362086 (11.7255)
Comm time (%) = 0.000261784 (0.847739)
Outpt time (%) = 0.00396395 (12.8365)
Other time (%) = 0.00284362 (9.20855)
Nlocal: 2500 ave 2500 max 2500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 560 ave 560 max 560 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 28662 ave 28662 max 28662 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 28662
Ave neighs/atom = 11.4648
Neighbor list builds = 3
Dangerous builds = 0
minimize 0.001 0.001 10 1000
WARNING: Resetting reneighboring criteria during minimization
Memory usage per processor = 3.23183 Mbytes
Step Temp E_pair E_mol TotEng Press
140 0 2.5370527 0 2.5370527 48.829908
141 0 0.17606803 0 0.17606803 33.286136
142 0 -0.47155579 0 -0.47155579 28.843352
143 0 -0.78220993 0 -0.78220993 26.612272
144 0 -0.99344036 0 -0.99344036 25.130357
145 0 -1.0847272 0 -1.0847272 24.47808
146 0 -1.186227 0 -1.186227 23.697138
147 0 -1.2660315 0 -1.2660315 23.115022
148 0 -1.3035228 0 -1.3035228 22.861414
149 0 -1.3383511 0 -1.3383511 22.607288
150 0 -1.3718092 0 -1.3718092 22.359069
Loop time of 0.032371 on 1 procs for 10 steps with 2500 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
2.53705265492 -1.33835106775 -1.37180924768
Force two-norm initial, final = 10219.1 550.71
Force max component initial, final = 936.507 270.239
Final line search alpha, max atom move = 0.000417128 0.112724
Iterations, force evaluations = 10 15
Pair time (%) = 0.0216274 (66.811)
Neigh time (%) = 0.00362229 (11.1899)
Comm time (%) = 0.000267029 (0.8249)
Outpt time (%) = 0.00395203 (12.2085)
Other time (%) = 0.00290227 (8.96563)
Nlocal: 2500 ave 2500 max 2500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 560 ave 560 max 560 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 28716 ave 28716 max 28716 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 28716
Ave neighs/atom = 11.4864
Neighbor list builds = 3
Dangerous builds = 0
minimize 0.001 0.001 10 1000
WARNING: Resetting reneighboring criteria during minimization
Memory usage per processor = 3.23183 Mbytes
Step Temp E_pair E_mol TotEng Press
150 0 2.6511871 0 2.6511871 49.579345
151 0 0.33433869 0 0.33433869 34.351907
152 0 -0.60798579 0 -0.60798579 27.870213
153 0 -0.90621268 0 -0.90621268 25.71559
154 0 -1.1119344 0 -1.1119344 24.25877
155 0 -1.2040479 0 -1.2040479 23.599805
156 0 -1.2883766 0 -1.2883766 22.946371
157 0 -1.3343075 0 -1.3343075 22.614259
158 0 -1.3847759 0 -1.3847759 22.268602
159 0 -1.4145217 0 -1.4145217 22.049306
160 0 -1.4380243 0 -1.4380243 21.876406
Loop time of 0.0337121 on 1 procs for 10 steps with 2500 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
2.65118714313 -1.41452169876 -1.4380243142
Force two-norm initial, final = 10492.4 416.256
Force max component initial, final = 1101.81 185.859
Final line search alpha, max atom move = 0.000596367 0.11084
Iterations, force evaluations = 10 15
Pair time (%) = 0.0216587 (64.2459)
Neigh time (%) = 0.00483203 (14.3332)
Comm time (%) = 0.000329733 (0.978083)
Outpt time (%) = 0.00391579 (11.6154)
Other time (%) = 0.00297594 (8.8275)
Nlocal: 2500 ave 2500 max 2500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 562 ave 562 max 562 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 28825 ave 28825 max 28825 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 28825
Ave neighs/atom = 11.53
Neighbor list builds = 4
Dangerous builds = 0
minimize 0.001 0.001 10 1000
WARNING: Resetting reneighboring criteria during minimization
Memory usage per processor = 3.23183 Mbytes
Step Temp E_pair E_mol TotEng Press
160 0 2.445485 0 2.445485 48.062267
161 0 0.13902608 0 0.13902608 32.876214
162 0 -0.75396797 0 -0.75396797 26.718868
163 0 -1.0071611 0 -1.0071611 24.885772
164 0 -1.1819905 0 -1.1819905 23.629123
165 0 -1.2798339 0 -1.2798339 22.901472
166 0 -1.3806808 0 -1.3806808 22.158356
167 0 -1.4560709 0 -1.4560709 21.602465
168 0 -1.5015178 0 -1.5015178 21.265259
169 0 -1.5465541 0 -1.5465541 20.930655
170 0 -1.5820884 0 -1.5820884 20.657365
Loop time of 0.023509 on 1 procs for 10 steps with 2500 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
2.44548496469 -1.54655408621 -1.58208836572
Force two-norm initial, final = 10220.9 661.104
Force max component initial, final = 1044.13 354.281
Final line search alpha, max atom move = 0.0011882 0.420955
Iterations, force evaluations = 10 10
Pair time (%) = 0.014415 (61.317)
Neigh time (%) = 0.00240922 (10.2481)
Comm time (%) = 0.000192642 (0.819439)
Outpt time (%) = 0.00393844 (16.7529)
Other time (%) = 0.0025537 (10.8626)
Nlocal: 2500 ave 2500 max 2500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 561 ave 561 max 561 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 28706 ave 28706 max 28706 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 28706
Ave neighs/atom = 11.4824
Neighbor list builds = 2
Dangerous builds = 0
minimize 0.001 0.001 10 1000
WARNING: Resetting reneighboring criteria during minimization
Memory usage per processor = 3.23183 Mbytes
Step Temp E_pair E_mol TotEng Press
170 0 2.5358609 0 2.5358609 48.866435
171 0 0.063716631 0 0.063716631 32.5423
172 0 -0.53442893 0 -0.53442893 28.41204
173 0 -0.80688389 0 -0.80688389 26.509346
174 0 -1.0715541 0 -1.0715541 24.564023
175 0 -1.2254796 0 -1.2254796 23.462464
176 0 -1.3022249 0 -1.3022249 22.903025
177 0 -1.3771632 0 -1.3771632 22.333129
178 0 -1.4452028 0 -1.4452028 21.833035
179 0 -1.4781077 0 -1.4781077 21.596868
180 0 -1.5024534 0 -1.5024534 21.415156
Loop time of 0.0293849 on 1 procs for 10 steps with 2500 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
2.53586089291 -1.47810766266 -1.50245335744
Force two-norm initial, final = 9891.64 448.294
Force max component initial, final = 808.125 120.102
Final line search alpha, max atom move = 0.00131125 0.157484
Iterations, force evaluations = 10 13
Pair time (%) = 0.0187562 (63.8293)
Neigh time (%) = 0.00361609 (12.306)
Comm time (%) = 0.000254869 (0.86735)
Outpt time (%) = 0.00398111 (13.5482)
Other time (%) = 0.00277662 (9.44916)
Nlocal: 2500 ave 2500 max 2500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 567 ave 567 max 567 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 28775 ave 28775 max 28775 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 28775
Ave neighs/atom = 11.51
Neighbor list builds = 3
Dangerous builds = 0
minimize 0.001 0.001 10 1000
WARNING: Resetting reneighboring criteria during minimization
Memory usage per processor = 3.23183 Mbytes
Step Temp E_pair E_mol TotEng Press
180 0 2.7212223 0 2.7212223 50.026136
181 0 0.2721017 0 0.2721017 33.925894
182 0 -0.42116779 0 -0.42116779 29.157245
183 0 -0.62932201 0 -0.62932201 27.728916
184 0 -0.84115646 0 -0.84115646 26.20046
185 0 -1.0503044 0 -1.0503044 24.685348
186 0 -1.1625169 0 -1.1625169 23.879002
187 0 -1.2479996 0 -1.2479996 23.257233
188 0 -1.359242 0 -1.359242 22.442562
189 0 -1.4157422 0 -1.4157422 22.034518
190 0 -1.4675347 0 -1.4675347 21.652723
Loop time of 0.024842 on 1 procs for 10 steps with 2500 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
2.72122227536 -1.41574216788 -1.46753473448
Force two-norm initial, final = 10306.2 415.803
Force max component initial, final = 951.75 103.59
Final line search alpha, max atom move = 0.00089633 0.0928507
Iterations, force evaluations = 10 10
Pair time (%) = 0.0144215 (58.0527)
Neigh time (%) = 0.00360799 (14.5237)
Comm time (%) = 0.00022912 (0.922309)
Outpt time (%) = 0.00392914 (15.8165)
Other time (%) = 0.00265431 (10.6848)
Nlocal: 2500 ave 2500 max 2500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 570 ave 570 max 570 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 28849 ave 28849 max 28849 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 28849
Ave neighs/atom = 11.5396
Neighbor list builds = 3
Dangerous builds = 0
minimize 0.001 0.001 10 1000
WARNING: Resetting reneighboring criteria during minimization
Memory usage per processor = 3.23183 Mbytes
Step Temp E_pair E_mol TotEng Press
190 0 2.0041133 0 2.0041133 44.903366
191 0 -0.13802828 0 -0.13802828 30.796936
192 0 -0.65552855 0 -0.65552855 27.241047
193 0 -0.8720148 0 -0.8720148 25.714407
194 0 -1.0652883 0 -1.0652883 24.338022
195 0 -1.2191873 0 -1.2191873 23.225018
196 0 -1.3593543 0 -1.3593543 22.192069
197 0 -1.4397147 0 -1.4397147 21.604815
198 0 -1.5433079 0 -1.5433079 20.81796
199 0 -1.6127297 0 -1.6127297 20.314889
200 0 -1.6540467 0 -1.6540467 19.995791
Loop time of 0.024853 on 1 procs for 10 steps with 2500 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
2.00411330956 -1.61272973671 -1.65404673311
Force two-norm initial, final = 9931.07 717.032
Force max component initial, final = 976.09 300.507
Final line search alpha, max atom move = 0.00121807 0.366038
Iterations, force evaluations = 10 10
Pair time (%) = 0.0144005 (57.9427)
Neigh time (%) = 0.00363111 (14.6104)
Comm time (%) = 0.000238895 (0.961234)
Outpt time (%) = 0.00396919 (15.9707)
Other time (%) = 0.00261331 (10.5151)
Nlocal: 2500 ave 2500 max 2500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 572 ave 572 max 572 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 28888 ave 28888 max 28888 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 28888
Ave neighs/atom = 11.5552
Neighbor list builds = 3
Dangerous builds = 0
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