1278 lines
48 KiB
Plaintext
1278 lines
48 KiB
Plaintext
LAMMPS (12 Jan 2013)
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log eshelby_static.log
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units metal
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atom_style atomic
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dimension 3
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boundary p p p
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atom_modify sort 0 1
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# create domain
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lattice fcc 4.08 origin 0.25 0.25 0.25
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Lattice spacing in x,y,z = 4.08 4.08 4.08
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region SYSTEM block -10 10 -10 10 0 3
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region UPPER block -10 10 0 10 0 3
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region LOWER block -10 0 -10 10 0 3
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create_box 1 SYSTEM
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Created orthogonal box = (-40.8 -40.8 0) to (40.8 40.8 12.24)
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1 by 1 by 1 MPI processor grid
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# create atoms
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create_atoms 1 region SYSTEM
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Created 4800 atoms
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mass 1 63.55
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# group atoms by region
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group internal region SYSTEM
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4800 atoms in group internal
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group upper region UPPER
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2400 atoms in group upper
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group lower region LOWER
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2400 atoms in group lower
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# specify inter-atomic potential
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pair_style lj/smooth/linear 5.456108274435118
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pair_coeff * * 0.7242785984051078 2.598146797350056
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# define region above/below crack
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region abovecrack block -2.01 2.01 0 8 INF INF units lattice
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group abovecrack region abovecrack
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384 atoms in group abovecrack
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region belowcrack block -2.01 2.01 -8 0 INF INF units lattice
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group belowcrack region belowcrack
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384 atoms in group belowcrack
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# specify neighbor/re-neighboring parameters
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neighbor 1.0 bin
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neigh_modify delay 1000000
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neigh_modify exclude group abovecrack belowcrack
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# setup thermal output
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thermo 10
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compute_modify thermo_temp extra 0
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thermo_style custom step ke pe press
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timestep 0.0
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# (1) minimize the system to get a relaxed configuration
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min_modify line quadratic
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variable tol equal 1.e-11
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minimize 0.0 ${tol} 100000 1000000
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minimize 0.0 9.999999999999999395e-12 100000 1000000
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WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
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Setting up minimization ...
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Memory usage per processor = 5.32453 Mbytes
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Step KinEng PotEng Press
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0 0 -18803.885 157.04581
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10 0 -18804.051 -167.23257
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20 0 -18804.054 -154.10675
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30 0 -18804.055 -133.48818
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40 0 -18804.055 -129.97657
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50 0 -18804.055 -130.96286
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60 0 -18804.055 -130.04134
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70 0 -18804.055 -129.72642
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80 0 -18804.055 -129.64952
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90 0 -18804.055 -129.62765
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100 0 -18804.055 -129.61925
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110 0 -18804.055 -129.61875
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120 0 -18804.055 -129.61941
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130 0 -18804.055 -129.61928
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140 0 -18804.055 -129.61924
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150 0 -18804.055 -129.61922
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160 0 -18804.055 -129.61922
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170 0 -18804.055 -129.61922
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180 0 -18804.055 -129.61922
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190 0 -18804.055 -129.61922
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200 0 -18804.055 -129.61922
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210 0 -18804.055 -129.61922
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218 0 -18804.055 -129.61922
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Loop time of 5.53898 on 1 procs for 218 steps with 4800 atoms
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Minimization stats:
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Stopping criterion = force tolerance
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Energy initial, next-to-last, final =
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-18803.8853151 -18804.055113 -18804.055113
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Force two-norm initial, final = 2.91621 9.56326e-12
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Force max component initial, final = 0.331329 5.12474e-13
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Final line search alpha, max atom move = 1 5.12474e-13
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Iterations, force evaluations = 218 436
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Pair time (%) = 5.22886 (94.4012)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.0854142 (1.54206)
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Outpt time (%) = 0.00108838 (0.0196495)
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Other time (%) = 0.223614 (4.03711)
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Nlocal: 4800 ave 4800 max 4800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 7896 ave 7896 max 7896 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 186222 ave 186222 max 186222 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 186222
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Ave neighs/atom = 38.7963
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Neighbor list builds = 0
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Dangerous builds = 0
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write_restart eshelby.restart
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System init for write_restart ...
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# setup ATC fix
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reset_timestep 0
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fix PK1 internal atc hardy
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Constructing ATC transfer (hardy)
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atomPE compute created with ID: 3
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fix_modify PK1 fem create mesh 10 10 1 SYSTEM p f p
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ATC:: created FEM Mesh with 242 Global Nodes, 110 Unique Nodes, and 100 Elements
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fix_modify PK1 transfer fields none
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fix_modify PK1 transfer fields add density energy temperature stress displacement
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fix_modify PK1 transfer fields add eshelby_stress transformed_stress
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fix_modify PK1 transfer gradients add displacement
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fix_modify PK1 transfer set reference_potential_energy
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fix_modify PK1 transfer output eshelby_staticFE 1 text tensor_components
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ATC:: Warning : text output can create _LARGE_ files
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fix_modify PK1 transfer atomic_output eshelby_staticMD 1
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#-- make concentric loops around one/both of the crack tips
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#-- & another around undefected material (loop0)
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fix_modify PK1 mesh create_faceset loop0 box -6 0 6 10 -INF INF outward
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ATC:: created faceset loop0 with 10 faces
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fix_modify PK1 transfer boundary_integral eshelby_stress faceset loop0
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fix_modify PK1 transfer boundary_integral stress faceset loop0
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fix_modify PK1 transfer boundary_integral energy faceset loop0
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#fix_modify PK1 transfer boundary_integral displacement_gradient faceset loop0
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fix_modify PK1 mesh create_faceset loop1 box -6 0 -2 2 -INF INF outward
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ATC:: created faceset loop1 with 10 faces
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fix_modify PK1 transfer boundary_integral eshelby_stress faceset loop1
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fix_modify PK1 transfer boundary_integral stress faceset loop1
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fix_modify PK1 transfer boundary_integral energy faceset loop1
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#fix_modify PK1 transfer boundary_integral displacement_gradient faceset loop1
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fix_modify PK1 mesh create_faceset loop2 box -8 0 -4 4 -INF INF outward
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ATC:: created faceset loop2 with 16 faces
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fix_modify PK1 transfer boundary_integral eshelby_stress faceset loop2
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fix_modify PK1 transfer boundary_integral stress faceset loop2
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fix_modify PK1 transfer boundary_integral energy faceset loop2
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#fix_modify PK1 transfer boundary_integral displacement_gradient faceset loop2
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fix_modify PK1 mesh create_faceset loop3 box -10 0 -6 6 -INF INF outward
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ATC:: created faceset loop3 with 22 faces
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fix_modify PK1 transfer boundary_integral eshelby_stress faceset loop3
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fix_modify PK1 transfer boundary_integral stress faceset loop3
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fix_modify PK1 transfer boundary_integral energy faceset loop3
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#fix_modify PK1 transfer boundary_integral displacement_gradient faceset loop3
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fix_modify PK1 mesh create_faceset loop4 box 0 8 -6 6 -INF INF outward
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ATC:: created faceset loop4 with 20 faces
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fix_modify PK1 transfer boundary_integral eshelby_stress faceset loop4
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fix_modify PK1 transfer boundary_integral stress faceset loop4
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fix_modify PK1 transfer boundary_integral energy faceset loop4
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#fix_modify PK1 transfer boundary_integral displacement_gradient faceset loop4
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# initial ATC step to designate reference state
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run 1
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Setting up run ...
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ATC:: computing bond matrix ...........done
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ATC:: conversion factor for energy/vol -> stress 1.60218e+06
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ATC:: cutoff radius 5.45611
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Memory usage per processor = 9.74961 Mbytes
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Step KinEng PotEng Press
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0 0 -18804.055 -129.61922
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1 0 -18804.055 -129.61922
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Loop time of 0.913711 on 1 procs for 1 steps with 4800 atoms
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Pair time (%) = 0.012948 (1.41708)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000232935 (0.0254933)
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Outpt time (%) = 5.79357e-05 (0.0063407)
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Other time (%) = 0.900472 (98.5511)
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Nlocal: 4800 ave 4800 max 4800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 7896 ave 7896 max 7896 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 185718 ave 185718 max 185718 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 371436 ave 371436 max 371436 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 371436
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Ave neighs/atom = 77.3825
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Neighbor list builds = 0
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Dangerous builds = 0
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# pull crack apart
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variable L equal 20
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variable n equal 10
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variable i loop $n
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variable i loop 10
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# NOTE this does not generate KE
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# NOTE crack is complete at i =8 / 10
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variable s equal 0.08*$L/$n
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variable s equal 0.08*20/$n
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variable s equal 0.08*20/10
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label loop_i
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variable strain equal $i*$s
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variable strain equal 1*$s
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variable strain equal 1*0.16000000000000000333
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print ">>> step $i, total strain ${strain}"
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>>> step 1, total strain 0.16000000000000000333
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change_box all y delta 0 $s remap units lattice
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change_box all y delta 0 0.16000000000000000333 remap units lattice
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Changing box ...
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orthogonal box = (-40.8 -40.8 0) to (40.8 41.4528 12.24)
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minimize 0.0 ${tol} 100000 1000000
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minimize 0.0 9.999999999999999395e-12 100000 1000000
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WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
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Setting up minimization ...
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Memory usage per processor = 11.2755 Mbytes
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Step KinEng PotEng Press
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1 0 -18796.247 -27029.118
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10 0 -18796.593 -25837.901
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20 0 -18796.667 -25563.184
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30 0 -18796.681 -25530.748
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40 0 -18796.684 -25532.787
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50 0 -18796.685 -25530.1
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60 0 -18796.685 -25529.455
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70 0 -18796.685 -25529.029
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80 0 -18796.685 -25528.794
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90 0 -18796.685 -25528.665
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100 0 -18796.685 -25528.714
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110 0 -18796.685 -25528.743
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120 0 -18796.685 -25528.748
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130 0 -18796.685 -25528.748
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140 0 -18796.685 -25528.747
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150 0 -18796.685 -25528.746
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160 0 -18796.685 -25528.746
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170 0 -18796.685 -25528.746
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180 0 -18796.685 -25528.746
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190 0 -18796.685 -25528.746
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200 0 -18796.685 -25528.746
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210 0 -18796.685 -25528.746
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220 0 -18796.685 -25528.746
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230 0 -18796.685 -25528.746
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240 0 -18796.685 -25528.746
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249 0 -18796.685 -25528.746
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Loop time of 6.04356 on 1 procs for 248 steps with 4800 atoms
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Minimization stats:
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Stopping criterion = force tolerance
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Energy initial, next-to-last, final =
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-18796.2469949 -18796.684906 -18796.684906
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Force two-norm initial, final = 1.3176 9.96134e-12
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Force max component initial, final = 0.199684 3.64944e-13
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Final line search alpha, max atom move = 1 3.64944e-13
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Iterations, force evaluations = 248 496
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Pair time (%) = 5.69356 (94.2086)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.0970294 (1.6055)
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Outpt time (%) = 0.0012455 (0.0206087)
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Other time (%) = 0.25173 (4.16526)
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Nlocal: 4800 ave 4800 max 4800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 7896 ave 7896 max 7896 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 154452 ave 154452 max 154452 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 308904 ave 308904 max 308904 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 308904
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Ave neighs/atom = 64.355
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Neighbor list builds = 0
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Dangerous builds = 0
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# reset_timestep $i
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run 1
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Setting up run ...
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ATC:: conversion factor for energy/vol -> stress 1.60218e+06
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ATC:: cutoff radius 5.45611
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Memory usage per processor = 9.90219 Mbytes
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Step KinEng PotEng Press
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249 0 -18796.685 -25528.746
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ATC::check_pair_map has found that pair map and bond table need to be recomputed
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ATC:: computing bond matrix ...........done
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250 0 -18796.685 -25528.746
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Loop time of 12.3214 on 1 procs for 1 steps with 4800 atoms
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Pair time (%) = 0.0122342 (0.0992921)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000203848 (0.00165442)
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Outpt time (%) = 5.79357e-05 (0.000470203)
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Other time (%) = 12.3089 (99.8986)
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Nlocal: 4800 ave 4800 max 4800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 7896 ave 7896 max 7896 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 156936 ave 156936 max 156936 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 313872 ave 313872 max 313872 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 313872
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Ave neighs/atom = 65.39
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Neighbor list builds = 0
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Dangerous builds = 0
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next i
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jump in.eshelby_static loop_i
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variable strain equal $i*$s
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variable strain equal 2*$s
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variable strain equal 2*0.16000000000000000333
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print ">>> step $i, total strain ${strain}"
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>>> step 2, total strain 0.32000000000000000666
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change_box all y delta 0 $s remap units lattice
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change_box all y delta 0 0.16000000000000000333 remap units lattice
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Changing box ...
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orthogonal box = (-40.8 -40.8 0) to (40.8 42.1056 12.24)
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minimize 0.0 ${tol} 100000 1000000
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minimize 0.0 9.999999999999999395e-12 100000 1000000
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WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
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Setting up minimization ...
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Memory usage per processor = 11.2755 Mbytes
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Step KinEng PotEng Press
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250 0 -18774.761 -50163.01
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260 0 -18775.118 -48920.946
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270 0 -18775.183 -48678.889
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280 0 -18775.195 -48656.554
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290 0 -18775.197 -48656.927
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300 0 -18775.197 -48656.203
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310 0 -18775.198 -48655.78
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320 0 -18775.198 -48655.465
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330 0 -18775.198 -48655.282
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340 0 -18775.198 -48655.198
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350 0 -18775.198 -48655.259
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360 0 -18775.198 -48655.294
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370 0 -18775.198 -48655.307
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380 0 -18775.198 -48655.306
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390 0 -18775.198 -48655.305
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400 0 -18775.198 -48655.305
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410 0 -18775.198 -48655.305
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420 0 -18775.198 -48655.305
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430 0 -18775.198 -48655.305
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440 0 -18775.198 -48655.305
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450 0 -18775.198 -48655.305
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460 0 -18775.198 -48655.305
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470 0 -18775.198 -48655.305
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480 0 -18775.198 -48655.305
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490 0 -18775.198 -48655.305
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500 0 -18775.198 -48655.305
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502 0 -18775.198 -48655.305
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Loop time of 6.1296 on 1 procs for 252 steps with 4800 atoms
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Minimization stats:
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Stopping criterion = force tolerance
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Energy initial, next-to-last, final =
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-18774.7608426 -18775.1975326 -18775.1975326
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Force two-norm initial, final = 1.30136 8.58975e-12
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Force max component initial, final = 0.197635 3.80418e-13
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Final line search alpha, max atom move = 1 3.80418e-13
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Iterations, force evaluations = 252 504
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Pair time (%) = 5.77374 (94.1945)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.0985744 (1.60817)
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Outpt time (%) = 0.00129032 (0.0210507)
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Other time (%) = 0.255989 (4.17628)
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Nlocal: 4800 ave 4800 max 4800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 7896 ave 7896 max 7896 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 147846 ave 147846 max 147846 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 295692 ave 295692 max 295692 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 295692
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Ave neighs/atom = 61.6025
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Neighbor list builds = 0
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Dangerous builds = 0
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# reset_timestep $i
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run 1
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Setting up run ...
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ATC:: conversion factor for energy/vol -> stress 1.60218e+06
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ATC:: cutoff radius 5.45611
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Memory usage per processor = 9.90219 Mbytes
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Step KinEng PotEng Press
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502 0 -18775.198 -48655.305
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503 0 -18775.198 -48655.305
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Loop time of 0.417698 on 1 procs for 1 steps with 4800 atoms
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Pair time (%) = 0.0120342 (2.88107)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000202894 (0.0485744)
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Outpt time (%) = 5.81741e-05 (0.0139273)
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Other time (%) = 0.405403 (97.0564)
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Nlocal: 4800 ave 4800 max 4800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 7896 ave 7896 max 7896 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 148392 ave 148392 max 148392 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 296784 ave 296784 max 296784 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 296784
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Ave neighs/atom = 61.83
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Neighbor list builds = 0
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Dangerous builds = 0
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next i
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jump in.eshelby_static loop_i
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variable strain equal $i*$s
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variable strain equal 3*$s
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variable strain equal 3*0.16000000000000000333
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print ">>> step $i, total strain ${strain}"
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>>> step 3, total strain 0.47999999999999998224
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change_box all y delta 0 $s remap units lattice
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change_box all y delta 0 0.16000000000000000333 remap units lattice
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Changing box ...
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orthogonal box = (-40.8 -40.8 0) to (40.8 42.7584 12.24)
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minimize 0.0 ${tol} 100000 1000000
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minimize 0.0 9.999999999999999395e-12 100000 1000000
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WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
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Setting up minimization ...
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Memory usage per processor = 10.894 Mbytes
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Step KinEng PotEng Press
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503 0 -18740.221 -71179.578
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510 0 -18740.526 -70113.846
|
|
520 0 -18740.639 -69700.828
|
|
530 0 -18740.663 -69635.147
|
|
540 0 -18740.666 -69628.118
|
|
550 0 -18740.667 -69631.698
|
|
560 0 -18740.667 -69632.27
|
|
570 0 -18740.667 -69632.317
|
|
580 0 -18740.667 -69632.193
|
|
590 0 -18740.667 -69632.144
|
|
600 0 -18740.667 -69632.2
|
|
610 0 -18740.667 -69632.272
|
|
620 0 -18740.667 -69632.291
|
|
630 0 -18740.667 -69632.299
|
|
640 0 -18740.667 -69632.297
|
|
650 0 -18740.667 -69632.296
|
|
660 0 -18740.667 -69632.296
|
|
670 0 -18740.667 -69632.296
|
|
680 0 -18740.667 -69632.296
|
|
690 0 -18740.667 -69632.296
|
|
700 0 -18740.667 -69632.296
|
|
710 0 -18740.667 -69632.296
|
|
720 0 -18740.667 -69632.296
|
|
730 0 -18740.667 -69632.296
|
|
740 0 -18740.667 -69632.296
|
|
750 0 -18740.667 -69632.296
|
|
760 0 -18740.667 -69632.296
|
|
770 0 -18740.667 -69632.296
|
|
772 0 -18740.667 -69632.296
|
|
Loop time of 6.41119 on 1 procs for 269 steps with 4800 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-18740.2209454 -18740.6669687 -18740.6669687
|
|
Force two-norm initial, final = 1.28947 9.87336e-12
|
|
Force max component initial, final = 0.19586 4.55941e-13
|
|
Final line search alpha, max atom move = 1 4.55941e-13
|
|
Iterations, force evaluations = 269 538
|
|
|
|
Pair time (%) = 6.03183 (94.0829)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.105233 (1.6414)
|
|
Outpt time (%) = 0.00138688 (0.0216322)
|
|
Other time (%) = 0.272739 (4.2541)
|
|
|
|
Nlocal: 4800 ave 4800 max 4800 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 7896 ave 7896 max 7896 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 146190 ave 146190 max 146190 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 292380 ave 292380 max 292380 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 292380
|
|
Ave neighs/atom = 60.9125
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# reset_timestep $i
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.45611
|
|
Memory usage per processor = 9.52072 Mbytes
|
|
Step KinEng PotEng Press
|
|
772 0 -18740.667 -69632.296
|
|
773 0 -18740.667 -69632.296
|
|
Loop time of 0.417181 on 1 procs for 1 steps with 4800 atoms
|
|
|
|
Pair time (%) = 0.0119832 (2.87241)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000199795 (0.0478916)
|
|
Outpt time (%) = 5.79357e-05 (0.0138874)
|
|
Other time (%) = 0.40494 (97.0658)
|
|
|
|
Nlocal: 4800 ave 4800 max 4800 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 7896 ave 7896 max 7896 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 146616 ave 146616 max 146616 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 293232 ave 293232 max 293232 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 293232
|
|
Ave neighs/atom = 61.09
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
next i
|
|
jump in.eshelby_static loop_i
|
|
variable strain equal $i*$s
|
|
variable strain equal 4*$s
|
|
variable strain equal 4*0.16000000000000000333
|
|
print ">>> step $i, total strain ${strain}"
|
|
>>> step 4, total strain 0.64000000000000001332
|
|
change_box all y delta 0 $s remap units lattice
|
|
change_box all y delta 0 0.16000000000000000333 remap units lattice
|
|
Changing box ...
|
|
orthogonal box = (-40.8 -40.8 0) to (40.8 43.4112 12.24)
|
|
minimize 0.0 ${tol} 100000 1000000
|
|
minimize 0.0 9.999999999999999395e-12 100000 1000000
|
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
|
Setting up minimization ...
|
|
Memory usage per processor = 10.8951 Mbytes
|
|
Step KinEng PotEng Press
|
|
773 0 -18693.666 -90194.671
|
|
780 0 -18693.977 -89108.484
|
|
790 0 -18694.102 -88649.429
|
|
800 0 -18694.13 -88567.278
|
|
810 0 -18694.134 -88559.997
|
|
820 0 -18694.135 -88563.347
|
|
830 0 -18694.135 -88564.139
|
|
840 0 -18694.135 -88564.237
|
|
850 0 -18694.135 -88564.177
|
|
860 0 -18694.135 -88564.103
|
|
870 0 -18694.135 -88564.126
|
|
880 0 -18694.135 -88564.176
|
|
890 0 -18694.135 -88564.19
|
|
900 0 -18694.135 -88564.203
|
|
910 0 -18694.135 -88564.204
|
|
920 0 -18694.135 -88564.203
|
|
930 0 -18694.135 -88564.203
|
|
940 0 -18694.135 -88564.203
|
|
950 0 -18694.135 -88564.203
|
|
960 0 -18694.135 -88564.203
|
|
970 0 -18694.135 -88564.203
|
|
980 0 -18694.135 -88564.203
|
|
990 0 -18694.135 -88564.203
|
|
1000 0 -18694.135 -88564.203
|
|
1010 0 -18694.135 -88564.203
|
|
1020 0 -18694.135 -88564.203
|
|
1030 0 -18694.135 -88564.203
|
|
1032 0 -18694.135 -88564.203
|
|
Loop time of 6.16549 on 1 procs for 259 steps with 4800 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-18693.6658795 -18694.1350004 -18694.1350004
|
|
Force two-norm initial, final = 1.28204 9.40092e-12
|
|
Force max component initial, final = 0.194164 3.81528e-13
|
|
Final line search alpha, max atom move = 1 3.81528e-13
|
|
Iterations, force evaluations = 259 518
|
|
|
|
Pair time (%) = 5.79697 (94.0228)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.101371 (1.64417)
|
|
Outpt time (%) = 0.00133944 (0.0217247)
|
|
Other time (%) = 0.26581 (4.31126)
|
|
|
|
Nlocal: 4800 ave 4800 max 4800 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 7896 ave 7896 max 7896 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 145314 ave 145314 max 145314 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 290628 ave 290628 max 290628 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 290628
|
|
Ave neighs/atom = 60.5475
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# reset_timestep $i
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.45611
|
|
Memory usage per processor = 9.52178 Mbytes
|
|
Step KinEng PotEng Press
|
|
1032 0 -18694.135 -88564.203
|
|
1033 0 -18694.135 -88564.203
|
|
Loop time of 0.417548 on 1 procs for 1 steps with 4800 atoms
|
|
|
|
Pair time (%) = 0.011971 (2.86697)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000208855 (0.0500193)
|
|
Outpt time (%) = 5.88894e-05 (0.0141036)
|
|
Other time (%) = 0.405309 (97.0689)
|
|
|
|
Nlocal: 4800 ave 4800 max 4800 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 7896 ave 7896 max 7896 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 145476 ave 145476 max 145476 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 290952 ave 290952 max 290952 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 290952
|
|
Ave neighs/atom = 60.615
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
next i
|
|
jump in.eshelby_static loop_i
|
|
variable strain equal $i*$s
|
|
variable strain equal 5*$s
|
|
variable strain equal 5*0.16000000000000000333
|
|
print ">>> step $i, total strain ${strain}"
|
|
>>> step 5, total strain 0.80000000000000004441
|
|
change_box all y delta 0 $s remap units lattice
|
|
change_box all y delta 0 0.16000000000000000333 remap units lattice
|
|
Changing box ...
|
|
orthogonal box = (-40.8 -40.8 0) to (40.8 44.064 12.24)
|
|
minimize 0.0 ${tol} 100000 1000000
|
|
minimize 0.0 9.999999999999999395e-12 100000 1000000
|
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
|
Setting up minimization ...
|
|
Memory usage per processor = 10.8951 Mbytes
|
|
Step KinEng PotEng Press
|
|
1033 0 -18636.11 -107306.84
|
|
1040 0 -18636.431 -106192.36
|
|
1050 0 -18636.573 -105676.48
|
|
1060 0 -18636.608 -105569.62
|
|
1070 0 -18636.612 -105559.38
|
|
1080 0 -18636.613 -105561.67
|
|
1090 0 -18636.613 -105564.55
|
|
1100 0 -18636.613 -105565.01
|
|
1110 0 -18636.613 -105565.22
|
|
1120 0 -18636.613 -105565.3
|
|
1130 0 -18636.613 -105565.4
|
|
1140 0 -18636.613 -105565.47
|
|
1150 0 -18636.613 -105565.48
|
|
1160 0 -18636.613 -105565.49
|
|
1170 0 -18636.613 -105565.49
|
|
1180 0 -18636.613 -105565.49
|
|
1190 0 -18636.613 -105565.49
|
|
1200 0 -18636.613 -105565.49
|
|
1210 0 -18636.613 -105565.49
|
|
1220 0 -18636.613 -105565.49
|
|
1230 0 -18636.613 -105565.49
|
|
1240 0 -18636.613 -105565.49
|
|
1250 0 -18636.613 -105565.49
|
|
1260 0 -18636.613 -105565.49
|
|
1270 0 -18636.613 -105565.49
|
|
1280 0 -18636.613 -105565.49
|
|
1290 0 -18636.613 -105565.49
|
|
1300 0 -18636.613 -105565.49
|
|
1305 0 -18636.613 -105565.49
|
|
Loop time of 6.52942 on 1 procs for 272 steps with 4800 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-18636.1101303 -18636.6133812 -18636.6133812
|
|
Force two-norm initial, final = 1.27885 8.63114e-12
|
|
Force max component initial, final = 0.192559 5.33628e-13
|
|
Final line search alpha, max atom move = 1 5.33628e-13
|
|
Iterations, force evaluations = 272 544
|
|
|
|
Pair time (%) = 6.14393 (94.0961)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.106229 (1.62693)
|
|
Outpt time (%) = 0.00140095 (0.0214559)
|
|
Other time (%) = 0.277863 (4.25556)
|
|
|
|
Nlocal: 4800 ave 4800 max 4800 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 7896 ave 7896 max 7896 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 144822 ave 144822 max 144822 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 289644 ave 289644 max 289644 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 289644
|
|
Ave neighs/atom = 60.3425
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# reset_timestep $i
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.45611
|
|
Memory usage per processor = 9.52178 Mbytes
|
|
Step KinEng PotEng Press
|
|
1305 0 -18636.613 -105565.49
|
|
ATC::check_pair_map has found that pair map and bond table need to be recomputed
|
|
ATC:: computing bond matrix ..........done
|
|
1306 0 -18636.613 -105565.49
|
|
Loop time of 11.3451 on 1 procs for 1 steps with 4800 atoms
|
|
|
|
Pair time (%) = 0.012018 (0.105931)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000200987 (0.00177157)
|
|
Outpt time (%) = 5.81741e-05 (0.000512768)
|
|
Other time (%) = 11.3328 (99.8918)
|
|
|
|
Nlocal: 4800 ave 4800 max 4800 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 7896 ave 7896 max 7896 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 145110 ave 145110 max 145110 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 290220 ave 290220 max 290220 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 290220
|
|
Ave neighs/atom = 60.4625
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
next i
|
|
jump in.eshelby_static loop_i
|
|
variable strain equal $i*$s
|
|
variable strain equal 6*$s
|
|
variable strain equal 6*0.16000000000000000333
|
|
print ">>> step $i, total strain ${strain}"
|
|
>>> step 6, total strain 0.95999999999999996447
|
|
change_box all y delta 0 $s remap units lattice
|
|
change_box all y delta 0 0.16000000000000000333 remap units lattice
|
|
Changing box ...
|
|
orthogonal box = (-40.8 -40.8 0) to (40.8 44.7168 12.24)
|
|
minimize 0.0 ${tol} 100000 1000000
|
|
minimize 0.0 9.999999999999999395e-12 100000 1000000
|
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
|
Setting up minimization ...
|
|
Memory usage per processor = 10.8951 Mbytes
|
|
Step KinEng PotEng Press
|
|
1306 0 -18568.529 -122625.13
|
|
1310 0 -18568.749 -121901.81
|
|
1320 0 -18569.005 -120950.18
|
|
1330 0 -18569.073 -120727.11
|
|
1340 0 -18569.086 -120691.34
|
|
1350 0 -18569.087 -120692.66
|
|
1360 0 -18569.088 -120694.96
|
|
1370 0 -18569.088 -120695.45
|
|
1380 0 -18569.088 -120695.76
|
|
1390 0 -18569.088 -120695.97
|
|
1400 0 -18569.088 -120696.04
|
|
1410 0 -18569.088 -120696.15
|
|
1420 0 -18569.088 -120696.18
|
|
1430 0 -18569.088 -120696.19
|
|
1440 0 -18569.088 -120696.2
|
|
1450 0 -18569.088 -120696.2
|
|
1460 0 -18569.088 -120696.2
|
|
1470 0 -18569.088 -120696.2
|
|
1480 0 -18569.088 -120696.2
|
|
1490 0 -18569.088 -120696.2
|
|
1500 0 -18569.088 -120696.2
|
|
1510 0 -18569.088 -120696.2
|
|
1520 0 -18569.088 -120696.2
|
|
1530 0 -18569.088 -120696.2
|
|
1540 0 -18569.088 -120696.2
|
|
1550 0 -18569.088 -120696.2
|
|
1560 0 -18569.088 -120696.2
|
|
1570 0 -18569.088 -120696.2
|
|
1575 0 -18569.088 -120696.2
|
|
Loop time of 6.3752 on 1 procs for 269 steps with 4800 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-18568.5287678 -18569.0879055 -18569.0879055
|
|
Force two-norm initial, final = 1.27524 9.18981e-12
|
|
Force max component initial, final = 0.191046 4.0907e-13
|
|
Final line search alpha, max atom move = 1 4.0907e-13
|
|
Iterations, force evaluations = 269 538
|
|
|
|
Pair time (%) = 5.99356 (94.0136)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.105349 (1.65248)
|
|
Outpt time (%) = 0.00140333 (0.0220123)
|
|
Other time (%) = 0.274894 (4.31192)
|
|
|
|
Nlocal: 4800 ave 4800 max 4800 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 7896 ave 7896 max 7896 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 144642 ave 144642 max 144642 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 289284 ave 289284 max 289284 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 289284
|
|
Ave neighs/atom = 60.2675
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# reset_timestep $i
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.45611
|
|
Memory usage per processor = 9.52178 Mbytes
|
|
Step KinEng PotEng Press
|
|
1575 0 -18569.088 -120696.2
|
|
ATC::check_pair_map has found that pair map and bond table need to be recomputed
|
|
ATC:: computing bond matrix ...........done
|
|
1576 0 -18569.088 -120696.2
|
|
Loop time of 11.3507 on 1 procs for 1 steps with 4800 atoms
|
|
|
|
Pair time (%) = 0.011955 (0.105324)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000200987 (0.0017707)
|
|
Outpt time (%) = 5.91278e-05 (0.000520918)
|
|
Other time (%) = 11.3385 (99.8924)
|
|
|
|
Nlocal: 4800 ave 4800 max 4800 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 7896 ave 7896 max 7896 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 144702 ave 144702 max 144702 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 289404 ave 289404 max 289404 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 289404
|
|
Ave neighs/atom = 60.2925
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
next i
|
|
jump in.eshelby_static loop_i
|
|
variable strain equal $i*$s
|
|
variable strain equal 7*$s
|
|
variable strain equal 7*0.16000000000000000333
|
|
print ">>> step $i, total strain ${strain}"
|
|
>>> step 7, total strain 1.1200000000000001066
|
|
change_box all y delta 0 $s remap units lattice
|
|
change_box all y delta 0 0.16000000000000000333 remap units lattice
|
|
Changing box ...
|
|
orthogonal box = (-40.8 -40.8 0) to (40.8 45.3696 12.24)
|
|
minimize 0.0 ${tol} 100000 1000000
|
|
minimize 0.0 9.999999999999999395e-12 100000 1000000
|
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
|
Setting up minimization ...
|
|
Memory usage per processor = 10.8951 Mbytes
|
|
Step KinEng PotEng Press
|
|
1576 0 -18491.902 -136205.45
|
|
1580 0 -18492.131 -135456.73
|
|
1590 0 -18492.431 -134349.55
|
|
1600 0 -18492.527 -134029.75
|
|
1610 0 -18492.545 -133963.95
|
|
1620 0 -18492.547 -133959.78
|
|
1630 0 -18492.548 -133962.99
|
|
1640 0 -18492.548 -133964.99
|
|
1650 0 -18492.548 -133965.77
|
|
1660 0 -18492.548 -133966.51
|
|
1670 0 -18492.548 -133966.85
|
|
1680 0 -18492.548 -133967.17
|
|
1690 0 -18492.548 -133967.22
|
|
1700 0 -18492.548 -133967.22
|
|
1710 0 -18492.548 -133967.22
|
|
1720 0 -18492.548 -133967.22
|
|
1730 0 -18492.548 -133967.22
|
|
1740 0 -18492.548 -133967.22
|
|
1750 0 -18492.548 -133967.22
|
|
1760 0 -18492.548 -133967.22
|
|
1770 0 -18492.548 -133967.22
|
|
1780 0 -18492.548 -133967.22
|
|
1790 0 -18492.548 -133967.22
|
|
1800 0 -18492.548 -133967.22
|
|
1810 0 -18492.548 -133967.22
|
|
1820 0 -18492.548 -133967.22
|
|
1830 0 -18492.548 -133967.22
|
|
1840 0 -18492.548 -133967.22
|
|
1850 0 -18492.548 -133967.22
|
|
1860 0 -18492.548 -133967.22
|
|
1867 0 -18492.548 -133967.22
|
|
Loop time of 6.90634 on 1 procs for 291 steps with 4800 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-18491.9016992 -18492.5479141 -18492.5479141
|
|
Force two-norm initial, final = 1.27584 9.84184e-12
|
|
Force max component initial, final = 0.189643 4.49668e-13
|
|
Final line search alpha, max atom move = 1 4.49668e-13
|
|
Iterations, force evaluations = 291 582
|
|
|
|
Pair time (%) = 6.49384 (94.0273)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.11403 (1.65109)
|
|
Outpt time (%) = 0.00149918 (0.0217072)
|
|
Other time (%) = 0.296967 (4.29992)
|
|
|
|
Nlocal: 4800 ave 4800 max 4800 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 7896 ave 7896 max 7896 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 144318 ave 144318 max 144318 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 288636 ave 288636 max 288636 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 288636
|
|
Ave neighs/atom = 60.1325
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# reset_timestep $i
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.45611
|
|
Memory usage per processor = 9.52178 Mbytes
|
|
Step KinEng PotEng Press
|
|
1867 0 -18492.548 -133967.22
|
|
ATC::check_pair_map has found that pair map and bond table need to be recomputed
|
|
ATC:: computing bond matrix ...........done
|
|
1868 0 -18492.548 -133967.22
|
|
Loop time of 11.3592 on 1 procs for 1 steps with 4800 atoms
|
|
|
|
Pair time (%) = 0.01196 (0.10529)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000200987 (0.00176938)
|
|
Outpt time (%) = 5.79357e-05 (0.000510035)
|
|
Other time (%) = 11.3469 (99.8924)
|
|
|
|
Nlocal: 4800 ave 4800 max 4800 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 7896 ave 7896 max 7896 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 144378 ave 144378 max 144378 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 288756 ave 288756 max 288756 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 288756
|
|
Ave neighs/atom = 60.1575
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
next i
|
|
jump in.eshelby_static loop_i
|
|
variable strain equal $i*$s
|
|
variable strain equal 8*$s
|
|
variable strain equal 8*0.16000000000000000333
|
|
print ">>> step $i, total strain ${strain}"
|
|
>>> step 8, total strain 1.2800000000000000266
|
|
change_box all y delta 0 $s remap units lattice
|
|
change_box all y delta 0 0.16000000000000000333 remap units lattice
|
|
Changing box ...
|
|
orthogonal box = (-40.8 -40.8 0) to (40.8 46.0224 12.24)
|
|
minimize 0.0 ${tol} 100000 1000000
|
|
minimize 0.0 9.999999999999999395e-12 100000 1000000
|
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
|
Setting up minimization ...
|
|
Memory usage per processor = 10.8951 Mbytes
|
|
Step KinEng PotEng Press
|
|
1868 0 -18407.238 -148059.35
|
|
1870 0 -18407.358 -147753.08
|
|
1880 0 -18407.836 -145851.12
|
|
1890 0 -18408.202 -144020.77
|
|
1900 0 -18408.593 -141218.96
|
|
1910 0 -18409.477 -134179.79
|
|
1920 0 -18413.661 -125476.69
|
|
1930 0 -18416.454 -120852.21
|
|
1940 0 -18421.54 -112486.78
|
|
1950 0 -18427.383 -104240.11
|
|
1960 0 -18435.072 -93444.302
|
|
1970 0 -18441.731 -83874.071
|
|
1980 0 -18449.283 -71174.26
|
|
1990 0 -18456.102 -63370.417
|
|
2000 0 -18464.965 -54276.273
|
|
2010 0 -18480.843 -45585.245
|
|
2020 0 -18499.97 -40168.543
|
|
2030 0 -18524.078 -27767.284
|
|
2040 0 -18537.082 -17260.136
|
|
2050 0 -18543.454 -8525.7544
|
|
2060 0 -18544.263 -4763.9914
|
|
2070 0 -18544.518 -2931.8791
|
|
2080 0 -18544.564 -2064.91
|
|
2090 0 -18544.581 -1446.8095
|
|
2100 0 -18544.584 -1255.1845
|
|
2110 0 -18544.585 -1134.1523
|
|
2120 0 -18544.585 -1063.9481
|
|
2130 0 -18544.585 -1036.832
|
|
2140 0 -18544.585 -1027.9973
|
|
2150 0 -18544.585 -1020.1185
|
|
2160 0 -18544.585 -1018.1787
|
|
2170 0 -18544.585 -1016.96
|
|
2180 0 -18544.585 -1016.5672
|
|
2190 0 -18544.585 -1016.2308
|
|
2200 0 -18544.585 -1016.1502
|
|
2210 0 -18544.585 -1016.092
|
|
2220 0 -18544.585 -1016.0547
|
|
2230 0 -18544.585 -1016.0418
|
|
2240 0 -18544.585 -1016.0334
|
|
2250 0 -18544.585 -1016.0286
|
|
2260 0 -18544.585 -1016.0263
|
|
2270 0 -18544.585 -1016.0256
|
|
2280 0 -18544.585 -1016.025
|
|
2290 0 -18544.585 -1016.0248
|
|
2300 0 -18544.585 -1016.0247
|
|
2310 0 -18544.585 -1016.0246
|
|
2320 0 -18544.585 -1016.0246
|
|
2330 0 -18544.585 -1016.0246
|
|
2340 0 -18544.585 -1016.0246
|
|
2350 0 -18544.585 -1016.0246
|
|
2360 0 -18544.585 -1016.0246
|
|
2370 0 -18544.585 -1016.0246
|
|
2380 0 -18544.585 -1016.0246
|
|
2390 0 -18544.585 -1016.0246
|
|
2400 0 -18544.585 -1016.0246
|
|
2410 0 -18544.585 -1016.0246
|
|
2413 0 -18544.585 -1016.0246
|
|
Loop time of 13.5093 on 1 procs for 545 steps with 4800 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-18407.2383646 -18544.5850211 -18544.5850211
|
|
Force two-norm initial, final = 1.27905 9.903e-12
|
|
Force max component initial, final = 0.188373 5.21611e-13
|
|
Final line search alpha, max atom move = 1 5.21611e-13
|
|
Iterations, force evaluations = 545 1041
|
|
|
|
Pair time (%) = 11.7872 (87.2523)
|
|
Neigh time (%) = 0.958884 (7.09795)
|
|
Comm time (%) = 0.210124 (1.5554)
|
|
Outpt time (%) = 0.00291777 (0.0215982)
|
|
Other time (%) = 0.550201 (4.07275)
|
|
|
|
Nlocal: 4800 ave 4800 max 4800 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 7896 ave 7896 max 7896 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 155220 ave 155220 max 155220 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 310440 ave 310440 max 310440 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 310440
|
|
Ave neighs/atom = 64.675
|
|
Neighbor list builds = 19
|
|
Dangerous builds = 0
|
|
# reset_timestep $i
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.45611
|
|
Memory usage per processor = 9.90326 Mbytes
|
|
Step KinEng PotEng Press
|
|
2413 0 -18544.585 -1016.0246
|
|
ATC:: computing bond matrix ..........done
|
|
2414 0 -18544.585 -1016.0246
|
|
Loop time of 14.2344 on 1 procs for 1 steps with 4800 atoms
|
|
|
|
Pair time (%) = 0.012403 (0.087134)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000200033 (0.00140528)
|
|
Outpt time (%) = 5.60284e-05 (0.000393612)
|
|
Other time (%) = 14.2217 (99.9111)
|
|
|
|
Nlocal: 4800 ave 4800 max 4800 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 7896 ave 7896 max 7896 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 179760 ave 179760 max 179760 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 359520 ave 359520 max 359520 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 359520
|
|
Ave neighs/atom = 74.9
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
next i
|
|
jump in.eshelby_static loop_i
|
|
variable strain equal $i*$s
|
|
variable strain equal 9*$s
|
|
variable strain equal 9*0.16000000000000000333
|
|
print ">>> step $i, total strain ${strain}"
|
|
>>> step 9, total strain 1.4399999999999999467
|
|
change_box all y delta 0 $s remap units lattice
|
|
change_box all y delta 0 0.16000000000000000333 remap units lattice
|
|
Changing box ...
|
|
orthogonal box = (-40.8 -40.8 0) to (40.8 46.6752 12.24)
|
|
minimize 0.0 ${tol} 100000 1000000
|
|
minimize 0.0 9.999999999999999395e-12 100000 1000000
|
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
|
Setting up minimization ...
|
|
Memory usage per processor = 11.2776 Mbytes
|
|
Step KinEng PotEng Press
|
|
2414 0 -18537.769 -24298.948
|
|
2420 0 -18539.681 -17588.839
|
|
2430 0 -18542.788 -6765.5295
|
|
2440 0 -18544.584 -979.67322
|
|
2450 0 -18544.585 -939.15405
|
|
2460 0 -18544.585 -995.52306
|
|
2470 0 -18544.585 -1008.3857
|
|
2480 0 -18544.585 -1008.5135
|
|
2490 0 -18544.585 -1008.4454
|
|
2500 0 -18544.585 -1008.4422
|
|
2510 0 -18544.585 -1008.4422
|
|
2520 0 -18544.585 -1008.4423
|
|
2530 0 -18544.585 -1008.4423
|
|
2540 0 -18544.585 -1008.4423
|
|
2550 0 -18544.585 -1008.4423
|
|
2556 0 -18544.585 -1008.4423
|
|
Loop time of 3.4201 on 1 procs for 142 steps with 4800 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-18537.7690142 -18544.5850211 -18544.5850211
|
|
Force two-norm initial, final = 2.90351 8.54501e-12
|
|
Force max component initial, final = 0.18742 4.67085e-13
|
|
Final line search alpha, max atom move = 1 4.67085e-13
|
|
Iterations, force evaluations = 142 284
|
|
|
|
Pair time (%) = 3.2194 (94.1317)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0554338 (1.62082)
|
|
Outpt time (%) = 0.000701666 (0.0205159)
|
|
Other time (%) = 0.144568 (4.227)
|
|
|
|
Nlocal: 4800 ave 4800 max 4800 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 7896 ave 7896 max 7896 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 162000 ave 162000 max 162000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 324000 ave 324000 max 324000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 324000
|
|
Ave neighs/atom = 67.5
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# reset_timestep $i
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.45611
|
|
Memory usage per processor = 9.90432 Mbytes
|
|
Step KinEng PotEng Press
|
|
2556 0 -18544.585 -1008.4423
|
|
ATC:: computing bond matrix ..........done
|
|
2557 0 -18544.585 -1008.4423
|
|
Loop time of 14.152 on 1 procs for 1 steps with 4800 atoms
|
|
|
|
Pair time (%) = 0.0124421 (0.087918)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000203848 (0.00144042)
|
|
Outpt time (%) = 5.6982e-05 (0.000402644)
|
|
Other time (%) = 14.1393 (99.9102)
|
|
|
|
Nlocal: 4800 ave 4800 max 4800 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 7896 ave 7896 max 7896 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 179760 ave 179760 max 179760 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 359520 ave 359520 max 359520 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 359520
|
|
Ave neighs/atom = 74.9
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
next i
|
|
jump in.eshelby_static loop_i
|
|
variable strain equal $i*$s
|
|
variable strain equal 10*$s
|
|
variable strain equal 10*0.16000000000000000333
|
|
print ">>> step $i, total strain ${strain}"
|
|
>>> step 10, total strain 1.6000000000000000888
|
|
change_box all y delta 0 $s remap units lattice
|
|
change_box all y delta 0 0.16000000000000000333 remap units lattice
|
|
Changing box ...
|
|
orthogonal box = (-40.8 -40.8 0) to (40.8 47.328 12.24)
|
|
minimize 0.0 ${tol} 100000 1000000
|
|
minimize 0.0 9.999999999999999395e-12 100000 1000000
|
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
|
Setting up minimization ...
|
|
Memory usage per processor = 11.2776 Mbytes
|
|
Step KinEng PotEng Press
|
|
2557 0 -18537.869 -23952.428
|
|
2560 0 -18538.805 -21218.074
|
|
2570 0 -18541.911 -9564.4516
|
|
2580 0 -18544.567 -914.96139
|
|
2590 0 -18544.585 -942.89805
|
|
2600 0 -18544.585 -940.14174
|
|
2610 0 -18544.585 -1000.7428
|
|
2620 0 -18544.585 -1001.0309
|
|
2630 0 -18544.585 -1000.9981
|
|
2640 0 -18544.585 -1000.9727
|
|
2650 0 -18544.585 -1000.9723
|
|
2660 0 -18544.585 -1000.9723
|
|
2670 0 -18544.585 -1000.9724
|
|
2680 0 -18544.585 -1000.9724
|
|
2681 0 -18544.585 -1000.9724
|
|
Loop time of 2.99289 on 1 procs for 124 steps with 4800 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-18537.8691951 -18544.5850211 -18544.5850211
|
|
Force two-norm initial, final = 2.8826 9.40264e-12
|
|
Force max component initial, final = 0.18607 3.77032e-13
|
|
Final line search alpha, max atom move = 1 3.77032e-13
|
|
Iterations, force evaluations = 124 248
|
|
|
|
Pair time (%) = 2.81757 (94.142)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0484951 (1.62034)
|
|
Outpt time (%) = 0.000660896 (0.0220822)
|
|
Other time (%) = 0.126166 (4.21554)
|
|
|
|
Nlocal: 4800 ave 4800 max 4800 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 7896 ave 7896 max 7896 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 162000 ave 162000 max 162000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 324000 ave 324000 max 324000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 324000
|
|
Ave neighs/atom = 67.5
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# reset_timestep $i
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.45611
|
|
Memory usage per processor = 9.90432 Mbytes
|
|
Step KinEng PotEng Press
|
|
2681 0 -18544.585 -1000.9724
|
|
ATC:: computing bond matrix ..........done
|
|
2682 0 -18544.585 -1000.9724
|
|
Loop time of 14.1548 on 1 procs for 1 steps with 4800 atoms
|
|
|
|
Pair time (%) = 0.012419 (0.0877368)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000208139 (0.00147045)
|
|
Outpt time (%) = 5.72205e-05 (0.000404247)
|
|
Other time (%) = 14.1421 (99.9104)
|
|
|
|
Nlocal: 4800 ave 4800 max 4800 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 7896 ave 7896 max 7896 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 179760 ave 179760 max 179760 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 359520 ave 359520 max 359520 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 359520
|
|
Ave neighs/atom = 74.9
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
next i
|
|
jump in.eshelby_static loop_i
|