1115 lines
54 KiB
Groff
1115 lines
54 KiB
Groff
LAMMPS (22 Dec 2022)
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units lj
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dimension 2
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atom_style atomic
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read_data data.lammps
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Reading data file ...
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orthogonal box = (0 0 -0.5) to (50 50 0.5)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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2500 atoms
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read_data CPU = 0.002 seconds
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mass * 1.0
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pair_style lj/cut 2.5
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pair_coeff * * 1.0 1.2
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pair_coeff 1 1 1.0 1.0
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pair_coeff 2 2 1.0 1.0
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pair_coeff 3 3 1.0 1.0
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pair_coeff 4 4 1.0 1.0
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pair_coeff 5 5 1.0 1.0
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pair_coeff 6 6 1.0 1.0
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pair_coeff 7 7 1.0 1.0
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pair_coeff 8 8 1.0 1.0
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pair_coeff 9 9 1.0 1.0
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pair_coeff 10 10 1.0 1.0
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pair_coeff 11 11 1.0 1.0
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pair_coeff 12 12 1.0 1.0
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pair_coeff 13 13 1.0 1.0
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pair_coeff 14 14 1.0 1.0
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pair_coeff 15 15 1.0 1.0
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pair_coeff 16 16 1.0 1.0
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pair_coeff 17 17 1.0 1.0
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pair_coeff 18 18 1.0 1.0
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pair_coeff 19 19 1.0 1.0
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pair_coeff 20 20 1.0 1.0
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pair_coeff 21 21 1.0 1.0
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pair_coeff 22 22 1.0 1.0
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pair_coeff 23 23 1.0 1.0
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pair_coeff 24 24 1.0 1.0
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pair_coeff 25 25 1.0 1.0
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pair_coeff 26 26 1.0 1.0
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pair_coeff 27 27 1.0 1.0
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pair_coeff 28 28 1.0 1.0
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pair_coeff 29 29 1.0 1.0
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pair_coeff 30 30 1.0 1.0
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pair_coeff 31 31 1.0 1.0
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pair_coeff 32 32 1.0 1.0
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pair_coeff 33 33 1.0 1.0
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pair_coeff 34 34 1.0 1.0
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pair_coeff 35 35 1.0 1.0
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pair_coeff 36 36 1.0 1.0
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pair_coeff 37 37 1.0 1.0
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pair_coeff 38 38 1.0 1.0
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pair_coeff 39 39 1.0 1.0
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pair_coeff 40 40 1.0 1.0
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pair_coeff 41 41 1.0 1.0
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pair_coeff 42 42 1.0 1.0
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pair_coeff 43 43 1.0 1.0
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pair_coeff 44 44 1.0 1.0
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pair_coeff 45 45 1.0 1.0
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pair_coeff 46 46 1.0 1.0
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pair_coeff 47 47 1.0 1.0
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pair_coeff 48 48 1.0 1.0
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pair_coeff 49 49 1.0 1.0
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pair_coeff 50 50 1.0 1.0
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pair_coeff 51 51 1.0 1.0
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pair_coeff 52 52 1.0 1.0
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pair_coeff 53 53 1.0 1.0
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pair_coeff 54 54 1.0 1.0
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pair_coeff 55 55 1.0 1.0
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pair_coeff 56 56 1.0 1.0
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pair_coeff 57 57 1.0 1.0
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pair_coeff 58 58 1.0 1.0
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pair_coeff 59 59 1.0 1.0
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pair_coeff 60 60 1.0 1.0
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pair_coeff 61 61 1.0 1.0
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pair_coeff 62 62 1.0 1.0
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pair_coeff 63 63 1.0 1.0
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pair_coeff 64 64 1.0 1.0
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pair_coeff 65 65 1.0 1.0
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pair_coeff 66 66 1.0 1.0
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pair_coeff 67 67 1.0 1.0
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pair_coeff 68 68 1.0 1.0
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pair_coeff 69 69 1.0 1.0
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pair_coeff 70 70 1.0 1.0
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pair_coeff 71 71 1.0 1.0
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pair_coeff 72 72 1.0 1.0
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pair_coeff 73 73 1.0 1.0
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pair_coeff 74 74 1.0 1.0
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pair_coeff 75 75 1.0 1.0
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pair_coeff 76 76 1.0 1.0
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pair_coeff 77 77 1.0 1.0
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pair_coeff 78 78 1.0 1.0
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pair_coeff 79 79 1.0 1.0
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pair_coeff 80 80 1.0 1.0
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pair_coeff 81 81 1.0 1.0
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pair_coeff 82 82 1.0 1.0
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pair_coeff 83 83 1.0 1.0
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pair_coeff 84 84 1.0 1.0
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pair_coeff 85 85 1.0 1.0
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pair_coeff 86 86 1.0 1.0
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pair_coeff 87 87 1.0 1.0
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pair_coeff 88 88 1.0 1.0
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pair_coeff 89 89 1.0 1.0
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pair_coeff 90 90 1.0 1.0
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pair_coeff 91 91 1.0 1.0
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pair_coeff 92 92 1.0 1.0
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pair_coeff 93 93 1.0 1.0
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pair_coeff 94 94 1.0 1.0
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pair_coeff 95 95 1.0 1.0
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pair_coeff 96 96 1.0 1.0
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pair_coeff 97 97 1.0 1.0
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pair_coeff 98 98 1.0 1.0
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pair_coeff 99 99 1.0 1.0
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pair_coeff 100 100 1.0 1.0
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compute da all displace/atom
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dump 1 all atom 10 dump.md
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thermo 1
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minimize 0.001 0.001 10 1000
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Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
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Neighbor list info ...
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update: every = 1 steps, delay = 0 steps, check = yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4, bins = 36 36 1
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/2d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 5.671 | 5.671 | 5.671 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 9.7588551 0 9.7588551 100.28325
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1 0 3.3158342 0 3.3158342 58.289257
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2 0 2.7383847 0 2.7383847 54.392267
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3 0 2.3972463 0 2.3972463 52.096195
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4 0 2.1694619 0 2.1694619 50.555289
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5 0 2.038869 0 2.038869 49.665093
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6 0 1.9381756 0 1.9381756 48.971813
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7 0 1.8470779 0 1.8470779 48.339146
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8 0 1.775845 0 1.775845 47.846328
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9 0 1.7066694 0 1.7066694 47.373877
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10 0 1.6462655 0 1.6462655 46.955902
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Loop time of 0.00610459 on 1 procs for 10 steps with 2500 atoms
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100.0% CPU use with 1 MPI tasks x no OpenMP threads
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Minimization stats:
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Stopping criterion = max iterations
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Energy initial, next-to-last, final =
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9.75885514404605 1.70666939736662 1.64626549596211
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Force two-norm initial, final = 14741.879 780.54441
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Force max component initial, final = 333.07402 353.07756
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Final line search alpha, max atom move = 0.0003463738 0.12229681
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Iterations, force evaluations = 10 15
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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Pair | 0.0034132 | 0.0034132 | 0.0034132 | 0.0 | 55.91
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Neigh | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 19.46
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Comm | 6.6141e-05 | 6.6141e-05 | 6.6141e-05 | 0.0 | 1.08
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Output | 0.00091462 | 0.00091462 | 0.00091462 | 0.0 | 14.98
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 0.0005228 | | | 8.56
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Nlocal: 2500 ave 2500 max 2500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 527 ave 527 max 527 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 27193 ave 27193 max 27193 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 27193
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Ave neighs/atom = 10.8772
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Neighbor list builds = 3
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Dangerous builds = 0
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minimize 0.001 0.001 10 1000
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Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
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Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes
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Step Temp E_pair E_mol TotEng Press
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10 0 12.574353 0 12.574353 117.44227
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11 0 4.6635746 0 4.6635746 66.387659
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12 0 3.3518769 0 3.3518769 57.511348
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13 0 2.5374628 0 2.5374628 51.943915
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14 0 2.1657576 0 2.1657576 49.389606
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15 0 1.8754911 0 1.8754911 47.367037
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16 0 1.6471768 0 1.6471768 45.779737
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17 0 1.4049179 0 1.4049179 44.065957
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18 0 1.2400837 0 1.2400837 42.926475
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19 0 1.1632364 0 1.1632364 42.386897
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20 0 1.1003972 0 1.1003972 41.941409
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Loop time of 0.00432945 on 1 procs for 10 steps with 2500 atoms
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100.0% CPU use with 1 MPI tasks x no OpenMP threads
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Minimization stats:
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Stopping criterion = max iterations
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Energy initial, next-to-last, final =
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12.5743526722528 1.16323636707197 1.10039721739008
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Force two-norm initial, final = 22900.94 1156.7917
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Force max component initial, final = 1198.4264 411.5051
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Final line search alpha, max atom move = 0.00022229399 0.091475111
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Iterations, force evaluations = 10 11
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.0023727 | 0.0023727 | 0.0023727 | 0.0 | 54.80
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Neigh | 0.00071283 | 0.00071283 | 0.00071283 | 0.0 | 16.46
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Comm | 3.8575e-05 | 3.8575e-05 | 3.8575e-05 | 0.0 | 0.89
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Output | 0.00080629 | 0.00080629 | 0.00080629 | 0.0 | 18.62
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 0.000399 | | | 9.22
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Nlocal: 2500 ave 2500 max 2500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 528 ave 528 max 528 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 27202 ave 27202 max 27202 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 27202
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Ave neighs/atom = 10.8808
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Neighbor list builds = 2
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Dangerous builds = 0
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minimize 0.001 0.001 10 1000
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Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
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Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes
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Step Temp E_pair E_mol TotEng Press
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20 0 10.267994 0 10.267994 101.68414
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21 0 7.141608 0 7.141608 81.693775
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22 0 3.1687729 0 3.1687729 55.647427
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23 0 2.5395295 0 2.5395295 51.399883
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24 0 2.0407645 0 2.0407645 47.974373
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25 0 1.7102376 0 1.7102376 45.673929
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26 0 1.40203 0 1.40203 43.53372
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27 0 1.1995071 0 1.1995071 42.121312
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28 0 1.0250742 0 1.0250742 40.896969
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29 0 0.87080716 0 0.87080716 39.811628
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30 0 0.73493522 0 0.73493522 38.836829
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Loop time of 0.00452752 on 1 procs for 10 steps with 2500 atoms
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100.0% CPU use with 1 MPI tasks x no OpenMP threads
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Minimization stats:
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Stopping criterion = max iterations
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Energy initial, next-to-last, final =
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10.2679943886653 0.870807156367206 0.734935220433576
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Force two-norm initial, final = 21346.056 1830.9119
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Force max component initial, final = 4372.3603 1111.8642
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Final line search alpha, max atom move = 0.00047103381 0.52372563
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Iterations, force evaluations = 10 11
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.0023854 | 0.0023854 | 0.0023854 | 0.0 | 52.69
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Neigh | 0.00073761 | 0.00073761 | 0.00073761 | 0.0 | 16.29
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Comm | 3.787e-05 | 3.787e-05 | 3.787e-05 | 0.0 | 0.84
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Output | 0.00096923 | 0.00096923 | 0.00096923 | 0.0 | 21.41
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 0.0003974 | | | 8.78
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Nlocal: 2500 ave 2500 max 2500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 534 ave 534 max 534 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 27256 ave 27256 max 27256 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 27256
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Ave neighs/atom = 10.9024
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Neighbor list builds = 2
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Dangerous builds = 0
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minimize 0.001 0.001 10 1000
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Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
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Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes
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Step Temp E_pair E_mol TotEng Press
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30 0 8.9776839 0 8.9776839 92.610797
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31 0 3.7839786 0 3.7839786 59.08349
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32 0 2.420848 0 2.420848 49.960091
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33 0 1.8704022 0 1.8704022 46.192299
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34 0 1.337945 0 1.337945 42.522908
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35 0 1.0026604 0 1.0026604 40.18296
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36 0 0.81447265 0 0.81447265 38.868521
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37 0 0.65798729 0 0.65798729 37.768581
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38 0 0.48295795 0 0.48295795 36.53689
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39 0 0.34531462 0 0.34531462 35.565918
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40 0 0.18230086 0 0.18230086 34.421016
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Loop time of 0.00426655 on 1 procs for 10 steps with 2500 atoms
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100.0% CPU use with 1 MPI tasks x no OpenMP threads
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Minimization stats:
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Stopping criterion = max iterations
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Energy initial, next-to-last, final =
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8.97768390315273 0.345314622229256 0.182300863369603
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Force two-norm initial, final = 18742.682 714.18729
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Force max component initial, final = 1476.3747 174.66547
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Final line search alpha, max atom move = 0.00056888383 0.099364362
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Iterations, force evaluations = 10 10
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.00221 | 0.00221 | 0.00221 | 0.0 | 51.80
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Neigh | 0.00076478 | 0.00076478 | 0.00076478 | 0.0 | 17.92
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Comm | 3.6548e-05 | 3.6548e-05 | 3.6548e-05 | 0.0 | 0.86
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Output | 0.0008543 | 0.0008543 | 0.0008543 | 0.0 | 20.02
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 0.0004009 | | | 9.40
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Nlocal: 2500 ave 2500 max 2500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 533 ave 533 max 533 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 27305 ave 27305 max 27305 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 27305
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Ave neighs/atom = 10.922
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Neighbor list builds = 2
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Dangerous builds = 0
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minimize 0.001 0.001 10 1000
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Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
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Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes
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Step Temp E_pair E_mol TotEng Press
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40 0 7.0357245 0 7.0357245 79.46434
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41 0 3.4892714 0 3.4892714 56.591245
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42 0 1.5089506 0 1.5089506 43.358003
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43 0 0.96205307 0 0.96205307 39.561059
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44 0 0.63797061 0 0.63797061 37.307003
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45 0 0.4341665 0 0.4341665 35.870861
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46 0 0.26977814 0 0.26977814 34.710364
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47 0 0.099474092 0 0.099474092 33.500796
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48 0 -0.026871419 0 -0.026871419 32.604979
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49 0 -0.17189248 0 -0.17189248 31.56993
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50 0 -0.27726413 0 -0.27726413 30.828539
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Loop time of 0.00487818 on 1 procs for 10 steps with 2500 atoms
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100.0% CPU use with 1 MPI tasks x no OpenMP threads
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Minimization stats:
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Stopping criterion = max iterations
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Energy initial, next-to-last, final =
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7.03572445395377 -0.171892481572343 -0.277264128607208
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Force two-norm initial, final = 16751.245 589.85726
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Force max component initial, final = 2036.2452 164.18654
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Final line search alpha, max atom move = 0.00024210079 0.039749692
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Iterations, force evaluations = 10 10
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.0025296 | 0.0025296 | 0.0025296 | 0.0 | 51.86
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Neigh | 0.00089708 | 0.00089708 | 0.00089708 | 0.0 | 18.39
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Comm | 4.6402e-05 | 4.6402e-05 | 4.6402e-05 | 0.0 | 0.95
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Output | 0.00096553 | 0.00096553 | 0.00096553 | 0.0 | 19.79
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 0.0004395 | | | 9.01
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Nlocal: 2500 ave 2500 max 2500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 538 ave 538 max 538 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 27468 ave 27468 max 27468 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 27468
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Ave neighs/atom = 10.9872
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Neighbor list builds = 2
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Dangerous builds = 0
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minimize 0.001 0.001 10 1000
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Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
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Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes
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Step Temp E_pair E_mol TotEng Press
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50 0 5.916831 0 5.916831 72.116678
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51 0 2.0137481 0 2.0137481 46.727769
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52 0 0.96199431 0 0.96199431 39.589351
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53 0 0.52783775 0 0.52783775 36.538317
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54 0 0.16201739 0 0.16201739 34.002263
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55 0 0.0087035902 0 0.0087035902 32.914763
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56 0 -0.15528397 0 -0.15528397 31.741979
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57 0 -0.25402371 0 -0.25402371 31.046695
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58 0 -0.36053322 0 -0.36053322 30.290042
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59 0 -0.44343707 0 -0.44343707 29.700143
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60 0 -0.51873465 0 -0.51873465 29.168583
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Loop time of 0.00494444 on 1 procs for 10 steps with 2500 atoms
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|
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
5.91683104498027 -0.443437074115667 -0.518734653162984
|
|
Force two-norm initial, final = 14620.489 549.72702
|
|
Force max component initial, final = 1146.1583 216.44296
|
|
Final line search alpha, max atom move = 0.00041498164 0.089819854
|
|
Iterations, force evaluations = 10 10
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0023897 | 0.0023897 | 0.0023897 | 0.0 | 48.33
|
|
Neigh | 0.0012607 | 0.0012607 | 0.0012607 | 0.0 | 25.50
|
|
Comm | 7.3038e-05 | 7.3038e-05 | 7.3038e-05 | 0.0 | 1.48
|
|
Output | 0.00081206 | 0.00081206 | 0.00081206 | 0.0 | 16.42
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0004089 | | | 8.27
|
|
|
|
Nlocal: 2500 ave 2500 max 2500 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 547 ave 547 max 547 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 27842 ave 27842 max 27842 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 27842
|
|
Ave neighs/atom = 11.1368
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
60 0 5.1809465 0 5.1809465 67.126497
|
|
61 0 2.7273383 0 2.7273383 51.245256
|
|
62 0 0.78772012 0 0.78772012 38.290042
|
|
63 0 0.30952229 0 0.30952229 34.930784
|
|
64 0 0.056753285 0 0.056753285 33.16698
|
|
65 0 -0.15812758 0 -0.15812758 31.602558
|
|
66 0 -0.37977311 0 -0.37977311 30.016263
|
|
67 0 -0.51982644 0 -0.51982644 29.033624
|
|
68 0 -0.61943001 0 -0.61943001 28.321897
|
|
69 0 -0.73526606 0 -0.73526606 27.485358
|
|
70 0 -0.83438699 0 -0.83438699 26.788865
|
|
Loop time of 0.00490052 on 1 procs for 10 steps with 2500 atoms
|
|
|
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
5.18094651212335 -0.735266060521054 -0.834386994939379
|
|
Force two-norm initial, final = 14244.336 785.50471
|
|
Force max component initial, final = 2307.1193 207.5865
|
|
Final line search alpha, max atom move = 0.00058847258 0.12215896
|
|
Iterations, force evaluations = 10 11
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0024557 | 0.0024557 | 0.0024557 | 0.0 | 50.11
|
|
Neigh | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 24.52
|
|
Comm | 5.1285e-05 | 5.1285e-05 | 5.1285e-05 | 0.0 | 1.05
|
|
Output | 0.00080652 | 0.00080652 | 0.00080652 | 0.0 | 16.46
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0003854 | | | 7.87
|
|
|
|
Nlocal: 2500 ave 2500 max 2500 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 544 ave 544 max 544 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 28040 ave 28040 max 28040 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 28040
|
|
Ave neighs/atom = 11.216
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
70 0 4.8147525 0 4.8147525 64.853584
|
|
71 0 1.4384406 0 1.4384406 42.785233
|
|
72 0 0.43314797 0 0.43314797 35.906188
|
|
73 0 0.042464815 0 0.042464815 33.177512
|
|
74 0 -0.31000019 0 -0.31000019 30.664848
|
|
75 0 -0.47585962 0 -0.47585962 29.475818
|
|
76 0 -0.6029304 0 -0.6029304 28.558141
|
|
77 0 -0.69584626 0 -0.69584626 27.887344
|
|
78 0 -0.77101656 0 -0.77101656 27.342765
|
|
79 0 -0.8275803 0 -0.8275803 26.935641
|
|
80 0 -0.8999883 0 -0.8999883 26.415443
|
|
Loop time of 0.00534674 on 1 procs for 10 steps with 2500 atoms
|
|
|
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
4.8147525441709 -0.827580301405411 -0.89998830283219
|
|
Force two-norm initial, final = 13124.439 416.12502
|
|
Force max component initial, final = 1081.549 95.054375
|
|
Final line search alpha, max atom move = 0.00084537474 0.080356567
|
|
Iterations, force evaluations = 10 10
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0025905 | 0.0025905 | 0.0025905 | 0.0 | 48.45
|
|
Neigh | 0.0012342 | 0.0012342 | 0.0012342 | 0.0 | 23.08
|
|
Comm | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.89
|
|
Output | 0.0010449 | 0.0010449 | 0.0010449 | 0.0 | 19.54
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0004297 | | | 8.04
|
|
|
|
Nlocal: 2500 ave 2500 max 2500 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 546 ave 546 max 546 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 28191 ave 28191 max 28191 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 28191
|
|
Ave neighs/atom = 11.2764
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
80 0 4.6722982 0 4.6722982 63.626205
|
|
81 0 1.294517 0 1.294517 41.521659
|
|
82 0 0.60931751 0 0.60931751 36.875018
|
|
83 0 0.25679709 0 0.25679709 34.448781
|
|
84 0 -0.12780815 0 -0.12780815 31.731105
|
|
85 0 -0.34454051 0 -0.34454051 30.213891
|
|
86 0 -0.55903229 0 -0.55903229 28.649878
|
|
87 0 -0.71723433 0 -0.71723433 27.522236
|
|
88 0 -0.82241079 0 -0.82241079 26.761433
|
|
89 0 -0.93064206 0 -0.93064206 25.974967
|
|
90 0 -1.0238668 0 -1.0238668 25.302973
|
|
Loop time of 0.00489217 on 1 procs for 10 steps with 2500 atoms
|
|
|
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
4.67229823774999 -0.930642059233924 -1.02386675204246
|
|
Force two-norm initial, final = 12951.01 653.40279
|
|
Force max component initial, final = 1005.9636 185.80466
|
|
Final line search alpha, max atom move = 0.00088652681 0.16472082
|
|
Iterations, force evaluations = 10 10
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0023159 | 0.0023159 | 0.0023159 | 0.0 | 47.34
|
|
Neigh | 0.0013102 | 0.0013102 | 0.0013102 | 0.0 | 26.78
|
|
Comm | 5.0047e-05 | 5.0047e-05 | 5.0047e-05 | 0.0 | 1.02
|
|
Output | 0.00083506 | 0.00083506 | 0.00083506 | 0.0 | 17.07
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.000381 | | | 7.79
|
|
|
|
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: 28443 ave 28443 max 28443 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 28443
|
|
Ave neighs/atom = 11.3772
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
90 0 3.4949137 0 3.4949137 55.475582
|
|
91 0 1.1542138 0 1.1542138 40.193383
|
|
92 0 -0.12655605 0 -0.12655605 31.481108
|
|
93 0 -0.4489283 0 -0.4489283 29.207308
|
|
94 0 -0.63769799 0 -0.63769799 27.854284
|
|
95 0 -0.81453025 0 -0.81453025 26.571546
|
|
96 0 -0.95848757 0 -0.95848757 25.527602
|
|
97 0 -1.0635159 0 -1.0635159 24.755551
|
|
98 0 -1.1425823 0 -1.1425823 24.178893
|
|
99 0 -1.217662 0 -1.217662 23.611472
|
|
100 0 -1.264331 0 -1.264331 23.276685
|
|
Loop time of 0.00585358 on 1 procs for 10 steps with 2500 atoms
|
|
|
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
3.49491371280391 -1.21766200236835 -1.26433104650791
|
|
Force two-norm initial, final = 11960.603 698.32694
|
|
Force max component initial, final = 1549.8845 262.13147
|
|
Final line search alpha, max atom move = 0.00023506751 0.061618594
|
|
Iterations, force evaluations = 10 12
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0030967 | 0.0030967 | 0.0030967 | 0.0 | 52.90
|
|
Neigh | 0.0013746 | 0.0013746 | 0.0013746 | 0.0 | 23.48
|
|
Comm | 5.5706e-05 | 5.5706e-05 | 5.5706e-05 | 0.0 | 0.95
|
|
Output | 0.00091425 | 0.00091425 | 0.00091425 | 0.0 | 15.62
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0004123 | | | 7.04
|
|
|
|
Nlocal: 2500 ave 2500 max 2500 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 548 ave 548 max 548 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 28489 ave 28489 max 28489 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 28489
|
|
Ave neighs/atom = 11.3956
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
100 0 3.200895 0 3.200895 53.498244
|
|
101 0 0.89171064 0 0.89171064 38.412749
|
|
102 0 -0.19086938 0 -0.19086938 31.058757
|
|
103 0 -0.55341739 0 -0.55341739 28.462935
|
|
104 0 -0.80393751 0 -0.80393751 26.686688
|
|
105 0 -0.96864591 0 -0.96864591 25.471012
|
|
106 0 -1.100948 0 -1.100948 24.50479
|
|
107 0 -1.1867103 0 -1.1867103 23.879493
|
|
108 0 -1.249999 0 -1.249999 23.409889
|
|
109 0 -1.2880089 0 -1.2880089 23.133064
|
|
110 0 -1.3249953 0 -1.3249953 22.861773
|
|
Loop time of 0.0051052 on 1 procs for 10 steps with 2500 atoms
|
|
|
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
3.20089498711094 -1.28800885805973 -1.32499527549155
|
|
Force two-norm initial, final = 11418.454 515.1544
|
|
Force max component initial, final = 1371.8697 287.75673
|
|
Final line search alpha, max atom move = 0.00053414296 0.15370323
|
|
Iterations, force evaluations = 10 11
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0024918 | 0.0024918 | 0.0024918 | 0.0 | 48.81
|
|
Neigh | 0.001284 | 0.001284 | 0.001284 | 0.0 | 25.15
|
|
Comm | 4.6592e-05 | 4.6592e-05 | 4.6592e-05 | 0.0 | 0.91
|
|
Output | 0.00089159 | 0.00089159 | 0.00089159 | 0.0 | 17.46
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0003913 | | | 7.66
|
|
|
|
Nlocal: 2500 ave 2500 max 2500 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 556 ave 556 max 556 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 28646 ave 28646 max 28646 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 28646
|
|
Ave neighs/atom = 11.4584
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
110 0 2.7543408 0 2.7543408 50.447789
|
|
111 0 0.28753069 0 0.28753069 34.195052
|
|
112 0 -0.47606008 0 -0.47606008 28.912789
|
|
113 0 -0.72174379 0 -0.72174379 27.157252
|
|
114 0 -0.95278983 0 -0.95278983 25.499711
|
|
115 0 -1.1154475 0 -1.1154475 24.299293
|
|
116 0 -1.2292609 0 -1.2292609 23.469582
|
|
117 0 -1.3051195 0 -1.3051195 22.896915
|
|
118 0 -1.3728635 0 -1.3728635 22.39898
|
|
119 0 -1.4108462 0 -1.4108462 22.117776
|
|
120 0 -1.448731 0 -1.448731 21.836219
|
|
Loop time of 0.00591281 on 1 procs for 10 steps with 2500 atoms
|
|
|
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
2.75434078603699 -1.41084618706867 -1.44873099767977
|
|
Force two-norm initial, final = 10300.131 455.00377
|
|
Force max component initial, final = 947.2441 103.08988
|
|
Final line search alpha, max atom move = 0.0023888597 0.24626727
|
|
Iterations, force evaluations = 10 12
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.003142 | 0.003142 | 0.003142 | 0.0 | 53.14
|
|
Neigh | 0.0013564 | 0.0013564 | 0.0013564 | 0.0 | 22.94
|
|
Comm | 6.2644e-05 | 6.2644e-05 | 6.2644e-05 | 0.0 | 1.06
|
|
Output | 0.00085517 | 0.00085517 | 0.00085517 | 0.0 | 14.46
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0004966 | | | 8.40
|
|
|
|
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: 28700 ave 28700 max 28700 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 28700
|
|
Ave neighs/atom = 11.48
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
120 0 2.9544418 0 2.9544418 51.695315
|
|
121 0 0.26070798 0 0.26070798 33.959174
|
|
122 0 -0.50217769 0 -0.50217769 28.673336
|
|
123 0 -0.7499296 0 -0.7499296 26.91677
|
|
124 0 -0.9857001 0 -0.9857001 25.218134
|
|
125 0 -1.1193692 0 -1.1193692 24.250042
|
|
126 0 -1.2222867 0 -1.2222867 23.487624
|
|
127 0 -1.3113824 0 -1.3113824 22.827336
|
|
128 0 -1.3732495 0 -1.3732495 22.365843
|
|
129 0 -1.4203686 0 -1.4203686 22.016955
|
|
130 0 -1.4581335 0 -1.4581335 21.735153
|
|
Loop time of 0.00524344 on 1 procs for 10 steps with 2500 atoms
|
|
|
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
2.95444180061457 -1.42036858840334 -1.45813348918168
|
|
Force two-norm initial, final = 10816.788 447.65113
|
|
Force max component initial, final = 909.86 136.07104
|
|
Final line search alpha, max atom move = 0.00098805991 0.13444634
|
|
Iterations, force evaluations = 10 10
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0025064 | 0.0025064 | 0.0025064 | 0.0 | 47.80
|
|
Neigh | 0.0013179 | 0.0013179 | 0.0013179 | 0.0 | 25.13
|
|
Comm | 5.2924e-05 | 5.2924e-05 | 5.2924e-05 | 0.0 | 1.01
|
|
Output | 0.00088209 | 0.00088209 | 0.00088209 | 0.0 | 16.82
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0004841 | | | 9.23
|
|
|
|
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: 28645 ave 28645 max 28645 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 28645
|
|
Ave neighs/atom = 11.458
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
130 0 2.7667743 0 2.7667743 50.455841
|
|
131 0 0.32834047 0 0.32834047 34.393892
|
|
132 0 -0.37652754 0 -0.37652754 29.559932
|
|
133 0 -0.62335026 0 -0.62335026 27.814015
|
|
134 0 -0.85197925 0 -0.85197925 26.196409
|
|
135 0 -0.9785333 0 -0.9785333 25.271723
|
|
136 0 -1.1874202 0 -1.1874202 23.744042
|
|
137 0 -1.2666133 0 -1.2666133 23.162486
|
|
138 0 -1.3282495 0 -1.3282495 22.710455
|
|
139 0 -1.3801545 0 -1.3801545 22.333441
|
|
140 0 -1.422704 0 -1.422704 22.022565
|
|
Loop time of 0.0175588 on 1 procs for 10 steps with 2500 atoms
|
|
|
|
35.9% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
2.76677431617417 -1.38015452820366 -1.42270404573824
|
|
Force two-norm initial, final = 10034.183 520.28268
|
|
Force max component initial, final = 916.87571 194.73866
|
|
Final line search alpha, max atom move = 0.00076040359 0.14807997
|
|
Iterations, force evaluations = 10 14
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0034606 | 0.0034606 | 0.0034606 | 0.0 | 19.71
|
|
Neigh | 0.001419 | 0.001419 | 0.001419 | 0.0 | 8.08
|
|
Comm | 6.5195e-05 | 6.5195e-05 | 6.5195e-05 | 0.0 | 0.37
|
|
Output | 0.012114 | 0.012114 | 0.012114 | 0.0 | 68.99
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0004997 | | | 2.85
|
|
|
|
Nlocal: 2500 ave 2500 max 2500 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 556 ave 556 max 556 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 28744 ave 28744 max 28744 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 28744
|
|
Ave neighs/atom = 11.4976
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
140 0 2.7047375 0 2.7047375 50.043455
|
|
141 0 0.62086274 0 0.62086274 36.373605
|
|
142 0 -0.4627784 0 -0.4627784 28.991623
|
|
143 0 -0.74318603 0 -0.74318603 26.979534
|
|
144 0 -0.97877407 0 -0.97877407 25.285718
|
|
145 0 -1.1249661 0 -1.1249661 24.22472
|
|
146 0 -1.2335822 0 -1.2335822 23.428192
|
|
147 0 -1.3356154 0 -1.3356154 22.654425
|
|
148 0 -1.4261551 0 -1.4261551 21.982766
|
|
149 0 -1.4789791 0 -1.4789791 21.594312
|
|
150 0 -1.5180871 0 -1.5180871 21.30307
|
|
Loop time of 0.00572176 on 1 procs for 10 steps with 2500 atoms
|
|
|
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
2.70473754833445 -1.4789791288827 -1.51808707426424
|
|
Force two-norm initial, final = 10525.855 475.93527
|
|
Force max component initial, final = 1332.4424 192.10126
|
|
Final line search alpha, max atom move = 0.0009105614 0.17491999
|
|
Iterations, force evaluations = 10 11
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0026682 | 0.0026682 | 0.0026682 | 0.0 | 46.63
|
|
Neigh | 0.0017123 | 0.0017123 | 0.0017123 | 0.0 | 29.93
|
|
Comm | 6.5817e-05 | 6.5817e-05 | 6.5817e-05 | 0.0 | 1.15
|
|
Output | 0.00081235 | 0.00081235 | 0.00081235 | 0.0 | 14.20
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.000463 | | | 8.09
|
|
|
|
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: 28878 ave 28878 max 28878 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 28878
|
|
Ave neighs/atom = 11.5512
|
|
Neighbor list builds = 4
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
150 0 2.723559 0 2.723559 50.14279
|
|
151 0 1.2677407 0 1.2677407 40.638801
|
|
152 0 -0.10632674 0 -0.10632674 31.444965
|
|
153 0 -0.78195147 0 -0.78195147 26.699309
|
|
154 0 -0.91453354 0 -0.91453354 25.761269
|
|
155 0 -1.171054 0 -1.171054 23.832416
|
|
156 0 -1.3150308 0 -1.3150308 22.791035
|
|
157 0 -1.4002582 0 -1.4002582 22.170097
|
|
158 0 -1.4594723 0 -1.4594723 21.726688
|
|
159 0 -1.5135498 0 -1.5135498 21.326907
|
|
160 0 -1.5512284 0 -1.5512284 21.051116
|
|
Loop time of 0.00618772 on 1 procs for 10 steps with 2500 atoms
|
|
|
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
2.72355902537177 -1.51354980953951 -1.55122843663171
|
|
Force two-norm initial, final = 10779.585 422.50438
|
|
Force max component initial, final = 2327.6013 96.876898
|
|
Final line search alpha, max atom move = 0.0013650513 0.13224194
|
|
Iterations, force evaluations = 10 14
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0034424 | 0.0034424 | 0.0034424 | 0.0 | 55.63
|
|
Neigh | 0.0014007 | 0.0014007 | 0.0014007 | 0.0 | 22.64
|
|
Comm | 5.5046e-05 | 5.5046e-05 | 5.5046e-05 | 0.0 | 0.89
|
|
Output | 0.00081599 | 0.00081599 | 0.00081599 | 0.0 | 13.19
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0004736 | | | 7.65
|
|
|
|
Nlocal: 2500 ave 2500 max 2500 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 564 ave 564 max 564 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 28868 ave 28868 max 28868 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 28868
|
|
Ave neighs/atom = 11.5472
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
160 0 2.348998 0 2.348998 47.4366
|
|
161 0 0.07342693 0 0.07342693 32.399128
|
|
162 0 -0.47739559 0 -0.47739559 28.615682
|
|
163 0 -0.71839801 0 -0.71839801 26.932399
|
|
164 0 -0.93722823 0 -0.93722823 25.378497
|
|
165 0 -1.1488742 0 -1.1488742 23.82531
|
|
166 0 -1.2992178 0 -1.2992178 22.742656
|
|
167 0 -1.4023775 0 -1.4023775 21.966337
|
|
168 0 -1.4853132 0 -1.4853132 21.355218
|
|
169 0 -1.5376848 0 -1.5376848 20.97837
|
|
170 0 -1.5670632 0 -1.5670632 20.757869
|
|
Loop time of 0.00612983 on 1 procs for 10 steps with 2500 atoms
|
|
|
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
2.34899804124219 -1.53768481345295 -1.56706319255781
|
|
Force two-norm initial, final = 9701.1328 441.05912
|
|
Force max component initial, final = 940.77584 137.56732
|
|
Final line search alpha, max atom move = 0.00093803129 0.12904245
|
|
Iterations, force evaluations = 10 11
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0030396 | 0.0030396 | 0.0030396 | 0.0 | 49.59
|
|
Neigh | 0.0014468 | 0.0014468 | 0.0014468 | 0.0 | 23.60
|
|
Comm | 5.4107e-05 | 5.4107e-05 | 5.4107e-05 | 0.0 | 0.88
|
|
Output | 0.0010761 | 0.0010761 | 0.0010761 | 0.0 | 17.56
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0005131 | | | 8.37
|
|
|
|
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: 28865 ave 28865 max 28865 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 28865
|
|
Ave neighs/atom = 11.546
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
170 0 1.9704982 0 1.9704982 44.716185
|
|
171 0 0.58785545 0 0.58785545 35.661466
|
|
172 0 -0.70421244 0 -0.70421244 26.899195
|
|
173 0 -0.96018222 0 -0.96018222 25.10223
|
|
174 0 -1.1928711 0 -1.1928711 23.435675
|
|
175 0 -1.304557 0 -1.304557 22.631191
|
|
176 0 -1.3831101 0 -1.3831101 22.058262
|
|
177 0 -1.4770872 0 -1.4770872 21.365456
|
|
178 0 -1.5365295 0 -1.5365295 20.9206
|
|
179 0 -1.5945834 0 -1.5945834 20.485114
|
|
180 0 -1.6366255 0 -1.6366255 20.170305
|
|
Loop time of 0.00509646 on 1 procs for 10 steps with 2500 atoms
|
|
|
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
1.97049819672308 -1.59458342152715 -1.63662550111817
|
|
Force two-norm initial, final = 9617.6044 442.20511
|
|
Force max component initial, final = 1902.3671 219.90421
|
|
Final line search alpha, max atom move = 0.00049025189 0.10780846
|
|
Iterations, force evaluations = 10 10
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0024505 | 0.0024505 | 0.0024505 | 0.0 | 48.08
|
|
Neigh | 0.0012885 | 0.0012885 | 0.0012885 | 0.0 | 25.28
|
|
Comm | 8.6516e-05 | 8.6516e-05 | 8.6516e-05 | 0.0 | 1.70
|
|
Output | 0.00080684 | 0.00080684 | 0.00080684 | 0.0 | 15.83
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0004641 | | | 9.11
|
|
|
|
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: 28890 ave 28890 max 28890 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 28890
|
|
Ave neighs/atom = 11.556
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
180 0 1.8266563 0 1.8266563 43.725096
|
|
181 0 0.68769133 0 0.68769133 36.28677
|
|
182 0 -0.71972251 0 -0.71972251 26.809026
|
|
183 0 -1.0194357 0 -1.0194357 24.688292
|
|
184 0 -1.2657636 0 -1.2657636 22.899336
|
|
185 0 -1.3826904 0 -1.3826904 22.049392
|
|
186 0 -1.5052949 0 -1.5052949 21.130168
|
|
187 0 -1.5761581 0 -1.5761581 20.606301
|
|
188 0 -1.6305394 0 -1.6305394 20.206897
|
|
189 0 -1.6689452 0 -1.6689452 19.91803
|
|
190 0 -1.697768 0 -1.697768 19.701228
|
|
Loop time of 0.00693429 on 1 procs for 10 steps with 2500 atoms
|
|
|
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
1.82665630488564 -1.66894523679845 -1.69776800301597
|
|
Force two-norm initial, final = 9841.8117 403.13819
|
|
Force max component initial, final = 2523.044 110.81244
|
|
Final line search alpha, max atom move = 0.0014849417 0.16455002
|
|
Iterations, force evaluations = 10 15
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0039127 | 0.0039127 | 0.0039127 | 0.0 | 56.42
|
|
Neigh | 0.001507 | 0.001507 | 0.001507 | 0.0 | 21.73
|
|
Comm | 6.3539e-05 | 6.3539e-05 | 6.3539e-05 | 0.0 | 0.92
|
|
Output | 0.00094115 | 0.00094115 | 0.00094115 | 0.0 | 13.57
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.00051 | | | 7.35
|
|
|
|
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: 29004 ave 29004 max 29004 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 29004
|
|
Ave neighs/atom = 11.6016
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.171 | 6.171 | 6.171 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
190 0 1.7948786 0 1.7948786 43.566454
|
|
191 0 -0.17729151 0 -0.17729151 30.566433
|
|
192 0 -0.69623191 0 -0.69623191 27.008825
|
|
193 0 -0.94772567 0 -0.94772567 25.236015
|
|
194 0 -1.1131052 0 -1.1131052 24.057532
|
|
195 0 -1.3022084 0 -1.3022084 22.673729
|
|
196 0 -1.3915831 0 -1.3915831 22.028997
|
|
197 0 -1.5272073 0 -1.5272073 20.997792
|
|
198 0 -1.5730806 0 -1.5730806 20.665326
|
|
199 0 -1.6090719 0 -1.6090719 20.391943
|
|
200 0 -1.6406763 0 -1.6406763 20.15269
|
|
Loop time of 0.00542617 on 1 procs for 10 steps with 2500 atoms
|
|
|
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
1.79487861069883 -1.60907194938585 -1.64067630277421
|
|
Force two-norm initial, final = 9144.2048 423.77503
|
|
Force max component initial, final = 964.73319 116.50988
|
|
Final line search alpha, max atom move = 0.0017732072 0.20659616
|
|
Iterations, force evaluations = 10 12
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.003113 | 0.003113 | 0.003113 | 0.0 | 57.37
|
|
Neigh | 0.0010031 | 0.0010031 | 0.0010031 | 0.0 | 18.49
|
|
Comm | 4.5156e-05 | 4.5156e-05 | 4.5156e-05 | 0.0 | 0.83
|
|
Output | 0.00080245 | 0.00080245 | 0.00080245 | 0.0 | 14.79
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0004624 | | | 8.52
|
|
|
|
Nlocal: 2500 ave 2500 max 2500 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 571 ave 571 max 571 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 28964 ave 28964 max 28964 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 28964
|
|
Ave neighs/atom = 11.5856
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:00
|