886 lines
30 KiB
Plaintext
886 lines
30 KiB
Plaintext
LAMMPS (7 Jul 2009)
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log consistency.log
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units metal
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atom_style atomic
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variable L equal 16
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variable E equal 8
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# create domain
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lattice fcc 3.615 origin 0.25 0.25 0.25
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Lattice spacing in x,y,z = 3.615 3.615 3.615
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region mdRegion block 0 $L -3 3 -3 3
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region mdRegion block 0 16 -3 3 -3 3
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boundary p p p
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create_box 1 mdRegion
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Created orthogonal box = (0 -10.845 -10.845) to (57.84 10.845 10.845)
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1 by 1 by 1 processor grid
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# create atoms
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create_atoms 1 region mdRegion
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Created 2304 atoms
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mass 1 63.550
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group internal region mdRegion
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2304 atoms in group internal
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# specify inter-atomic potential
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pair_style eam
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pair_coeff * * ../../../../potentials/Cu_u3.eam
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# specify neighbor/re-neighboring parameters
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neighbor 0.3 bin
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#neigh_modify every 10 delay 0 check no
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neigh_modify delay 10000 check no
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min_modify line quadratic
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minimize 1.e-10 1.e-10 100000 1000000
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WARNING: Resetting reneighboring criteria during minimization
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Setting up minimization ...
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Memory usage per processor = 2.60694 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -8156.16 0 -8156.16 -0.027860375
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1 0 -8156.16 0 -8156.16 -0.027860375
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Loop time of 0.0242112 on 1 procs for 1 steps with 2304 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-8156.16000525 -8156.16000525 -8156.16000525
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Force two-norm initial, final = 8.49262e-13 8.39871e-13
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Force max component initial, final = 3.22242e-14 3.00038e-14
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Final line search alpha, max atom move = 1 3.00038e-14
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Iterations, force evaluations = 1 2
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Pair time (%) = 0.023643 (97.6533)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000159502 (0.658795)
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Outpt time (%) = 0 (0)
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Other time (%) = 0.000408649 (1.68786)
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Nlocal: 2304 ave 2304 max 2304 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 3852 ave 3852 max 3852 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 62208 ave 62208 max 62208 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 62208
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Ave neighs/atom = 27
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Neighbor list builds = 0
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Dangerous builds = 0
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# ID group atc PhysicsType ParameterFile
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fix AtC all 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 AtC transfer internal type internal
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fix_modify AtC fem create mesh $E 1 1 mdRegion f p p
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fix_modify AtC fem create mesh 8 1 1 mdRegion f p p
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ATC:: created FEM Mesh with 36 Global Nodes, 9 Unique Nodes, and 8 Elements
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fix_modify AtC transfer fields none
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fix_modify AtC transfer fields add density displacement stress energy eshelby_stress temperature
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fix_modify AtC transfer gradients add displacement
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fix_modify AtC transfer set reference_potential_energy
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#fix_modify AtC transfer hardy_reset 1
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# output
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thermo 10
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thermo_style custom step pe ke press lx ly lz
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fix_modify AtC transfer output consistencyFE 1 text tensor_components
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ATC:: Warning : text output can create _LARGE_ files
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fix_modify AtC transfer atomic_output consistencyMD 1
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# displace atoms
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# NOTE we need to figure out how to output post minimize w/o a "run"
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# or try to interface with "dump"
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# this is fine, no integrator is being used
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timestep 0.0
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# initial before minimization?
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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 4.95
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Memory usage per processor = 4.47614 Mbytes
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Step PotEng KinEng Press Lx Ly Lz
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1 -8156.16 0 -0.027860375 57.84 21.69 21.69
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2 -8156.16 0 -0.027860375 57.84 21.69 21.69
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Loop time of 0.226753 on 1 procs for 1 steps with 2304 atoms
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Pair time (%) = 0.00827098 (3.64757)
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Neigh time (%) = 0 (0)
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Comm time (%) = 9.60827e-05 (0.0423733)
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Outpt time (%) = 6.10352e-05 (0.026917)
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Other time (%) = 0.218325 (96.2831)
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Nlocal: 2304 ave 2304 max 2304 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 3852 ave 3852 max 3852 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 62208 ave 62208 max 62208 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 124416 ave 124416 max 124416 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 124416
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Ave neighs/atom = 54
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Neighbor list builds = 0
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Dangerous builds = 0
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# increment
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variable n equal 10
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variable i loop $n
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variable i loop 10
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# NOTE this does not generate KE
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label loop_i
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#variable s equal 0.02*$i/$n*$L
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#print ">>> step $i, displacement $s"
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#displace_box all x delta 0 $s units lattice
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displace_box all x scale 1.001
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System init for displace_box ...
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Displacing box ...
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minimize 1.e-10 1.e-10 100000 1000000
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WARNING: Resetting reneighboring criteria during minimization
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Setting up minimization ...
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Memory usage per processor = 5.46796 Mbytes
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Step PotEng KinEng Press Lx Ly Lz
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2 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
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3 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
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Loop time of 0.0246379 on 1 procs for 1 steps with 2304 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-8156.14582166 -8156.14582166 -8156.14582166
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Force two-norm initial, final = 1.20102e-12 8.09841e-13
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Force max component initial, final = 5.46594e-14 3.00922e-14
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Final line search alpha, max atom move = 1 3.00922e-14
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Iterations, force evaluations = 1 2
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Pair time (%) = 0.0240541 (97.6301)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000166893 (0.677382)
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Outpt time (%) = 0 (0)
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Other time (%) = 0.000416994 (1.69249)
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Nlocal: 2304 ave 2304 max 2304 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 3852 ave 3852 max 3852 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 62208 ave 62208 max 62208 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 124416 ave 124416 max 124416 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 124416
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Ave neighs/atom = 54
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Neighbor list builds = 0
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Dangerous builds = 0
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velocity all set 0 0 0
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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 4.95
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Memory usage per processor = 4.55243 Mbytes
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Step PotEng KinEng Press Lx Ly Lz
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3 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
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4 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
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Loop time of 0.119391 on 1 procs for 1 steps with 2304 atoms
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Pair time (%) = 0.00807405 (6.76269)
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Neigh time (%) = 0 (0)
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Comm time (%) = 5.38826e-05 (0.0451312)
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Outpt time (%) = 5.60284e-05 (0.0469285)
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Other time (%) = 0.111207 (93.1452)
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Nlocal: 2304 ave 2304 max 2304 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 3852 ave 3852 max 3852 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 62208 ave 62208 max 62208 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 124416 ave 124416 max 124416 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 124416
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Ave neighs/atom = 54
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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.consistency loop_i
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#variable s equal 0.02*$i/$n*$L
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#print ">>> step $i, displacement $s"
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#displace_box all x delta 0 $s units lattice
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displace_box all x scale 1.001
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System init for displace_box ...
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Displacing box ...
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minimize 1.e-10 1.e-10 100000 1000000
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WARNING: Resetting reneighboring criteria during minimization
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Setting up minimization ...
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Memory usage per processor = 5.46796 Mbytes
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Step PotEng KinEng Press Lx Ly Lz
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4 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
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5 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
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Loop time of 0.024636 on 1 procs for 1 steps with 2304 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-8156.10329877 -8156.10329877 -8156.10329877
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Force two-norm initial, final = 1.32585e-12 7.30748e-13
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Force max component initial, final = 8.13585e-14 2.95606e-14
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Final line search alpha, max atom move = 1 2.95606e-14
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Iterations, force evaluations = 1 2
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Pair time (%) = 0.024039 (97.5767)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00015974 (0.648402)
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Outpt time (%) = 0 (0)
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Other time (%) = 0.00043726 (1.77488)
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Nlocal: 2304 ave 2304 max 2304 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 3852 ave 3852 max 3852 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 62208 ave 62208 max 62208 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 124416 ave 124416 max 124416 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 124416
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Ave neighs/atom = 54
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Neighbor list builds = 0
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Dangerous builds = 0
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velocity all set 0 0 0
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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 4.95
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Memory usage per processor = 4.55243 Mbytes
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Step PotEng KinEng Press Lx Ly Lz
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5 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
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6 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
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Loop time of 0.120375 on 1 procs for 1 steps with 2304 atoms
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Pair time (%) = 0.00805187 (6.689)
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Neigh time (%) = 0 (0)
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Comm time (%) = 5.29289e-05 (0.0439701)
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Outpt time (%) = 6.10352e-05 (0.0507042)
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Other time (%) = 0.112209 (93.2163)
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Nlocal: 2304 ave 2304 max 2304 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 3852 ave 3852 max 3852 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 62208 ave 62208 max 62208 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 124416 ave 124416 max 124416 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 124416
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Ave neighs/atom = 54
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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.consistency loop_i
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#variable s equal 0.02*$i/$n*$L
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#print ">>> step $i, displacement $s"
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#displace_box all x delta 0 $s units lattice
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displace_box all x scale 1.001
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System init for displace_box ...
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Displacing box ...
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minimize 1.e-10 1.e-10 100000 1000000
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WARNING: Resetting reneighboring criteria during minimization
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Setting up minimization ...
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Memory usage per processor = 5.46796 Mbytes
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Step PotEng KinEng Press Lx Ly Lz
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6 -8156.0325 0 -4124.1199 58.013694 21.69 21.69
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7 -8156.0325 0 -4124.1199 58.013694 21.69 21.69
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Loop time of 0.0247059 on 1 procs for 1 steps with 2304 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-8156.03247786 -8156.03247786 -8156.03247786
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Force two-norm initial, final = 1.94102e-12 7.61581e-13
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Force max component initial, final = 1.05763e-13 5.39187e-14
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Final line search alpha, max atom move = 1 5.39187e-14
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Iterations, force evaluations = 1 2
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Pair time (%) = 0.024051 (97.3491)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000176191 (0.713155)
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Outpt time (%) = 0 (0)
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Other time (%) = 0.000478745 (1.93778)
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Nlocal: 2304 ave 2304 max 2304 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 3852 ave 3852 max 3852 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 62208 ave 62208 max 62208 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 124416 ave 124416 max 124416 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 124416
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Ave neighs/atom = 54
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Neighbor list builds = 0
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Dangerous builds = 0
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velocity all set 0 0 0
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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 4.95
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Memory usage per processor = 4.55243 Mbytes
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Step PotEng KinEng Press Lx Ly Lz
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7 -8156.0325 0 -4124.1199 58.013694 21.69 21.69
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8 -8156.0325 0 -4124.1199 58.013694 21.69 21.69
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Loop time of 0.120042 on 1 procs for 1 steps with 2304 atoms
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Pair time (%) = 0.0080452 (6.70198)
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Neigh time (%) = 0 (0)
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Comm time (%) = 5.36442e-05 (0.0446878)
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Outpt time (%) = 7.9155e-05 (0.0659393)
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Other time (%) = 0.111864 (93.1874)
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Nlocal: 2304 ave 2304 max 2304 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 3852 ave 3852 max 3852 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 62208 ave 62208 max 62208 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 124416 ave 124416 max 124416 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 124416
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Ave neighs/atom = 54
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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.consistency loop_i
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#variable s equal 0.02*$i/$n*$L
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#print ">>> step $i, displacement $s"
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#displace_box all x delta 0 $s units lattice
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displace_box all x scale 1.001
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System init for displace_box ...
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Displacing box ...
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minimize 1.e-10 1.e-10 100000 1000000
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WARNING: Resetting reneighboring criteria during minimization
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Setting up minimization ...
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Memory usage per processor = 5.46796 Mbytes
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Step PotEng KinEng Press Lx Ly Lz
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8 -8155.9334 0 -5485.7179 58.071707 21.69 21.69
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9 -8155.9334 0 -5485.7179 58.071707 21.69 21.69
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Loop time of 0.0245981 on 1 procs for 1 steps with 2304 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-8155.93340043 -8155.93340043 -8155.93340043
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Force two-norm initial, final = 1.08269e-12 5.81022e-13
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Force max component initial, final = 8.02492e-14 2.99639e-14
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Final line search alpha, max atom move = 1 2.99639e-14
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Iterations, force evaluations = 1 2
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Pair time (%) = 0.0240219 (97.6573)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000160217 (0.65134)
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Outpt time (%) = 0 (0)
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Other time (%) = 0.00041604 (1.69135)
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Nlocal: 2304 ave 2304 max 2304 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 3852 ave 3852 max 3852 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 62208 ave 62208 max 62208 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 124416 ave 124416 max 124416 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 124416
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Ave neighs/atom = 54
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Neighbor list builds = 0
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Dangerous builds = 0
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velocity all set 0 0 0
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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 4.95
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Memory usage per processor = 4.55243 Mbytes
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Step PotEng KinEng Press Lx Ly Lz
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9 -8155.9334 0 -5485.7179 58.071707 21.69 21.69
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10 -8155.9334 0 -5485.7179 58.071707 21.69 21.69
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Loop time of 0.120122 on 1 procs for 1 steps with 2304 atoms
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Pair time (%) = 0.00808311 (6.72908)
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Neigh time (%) = 0 (0)
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Comm time (%) = 5.50747e-05 (0.045849)
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Outpt time (%) = 5.79357e-05 (0.0482307)
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Other time (%) = 0.111926 (93.1768)
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Nlocal: 2304 ave 2304 max 2304 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 3852 ave 3852 max 3852 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 62208 ave 62208 max 62208 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 124416 ave 124416 max 124416 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 124416
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Ave neighs/atom = 54
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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.consistency loop_i
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#variable s equal 0.02*$i/$n*$L
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#print ">>> step $i, displacement $s"
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#displace_box all x delta 0 $s units lattice
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displace_box all x scale 1.001
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System init for displace_box ...
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Displacing box ...
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minimize 1.e-10 1.e-10 100000 1000000
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WARNING: Resetting reneighboring criteria during minimization
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Setting up minimization ...
|
|
Memory usage per processor = 5.46796 Mbytes
|
|
Step PotEng KinEng Press Lx Ly Lz
|
|
10 -8155.8061 0 -6840.8461 58.129779 21.69 21.69
|
|
11 -8155.8061 0 -6840.8461 58.129779 21.69 21.69
|
|
Loop time of 0.024632 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-8155.80610649 -8155.80610649 -8155.80610649
|
|
Force two-norm initial, final = 1.1313e-12 7.82853e-13
|
|
Force max component initial, final = 8.02778e-14 5.43714e-14
|
|
Final line search alpha, max atom move = 1 5.43714e-14
|
|
Iterations, force evaluations = 1 2
|
|
|
|
Pair time (%) = 0.0240543 (97.6547)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000161648 (0.656252)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00041604 (1.68903)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 124416
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
velocity all set 0 0 0
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 4.95
|
|
Memory usage per processor = 4.55243 Mbytes
|
|
Step PotEng KinEng Press Lx Ly Lz
|
|
11 -8155.8061 0 -6840.8461 58.129779 21.69 21.69
|
|
12 -8155.8061 0 -6840.8461 58.129779 21.69 21.69
|
|
Loop time of 0.120206 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Pair time (%) = 0.00806189 (6.70672)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 5.4121e-05 (0.0450235)
|
|
Outpt time (%) = 5.6982e-05 (0.0474036)
|
|
Other time (%) = 0.112033 (93.2009)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 124416
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
next i
|
|
jump in.consistency loop_i
|
|
#variable s equal 0.02*$i/$n*$L
|
|
#print ">>> step $i, displacement $s"
|
|
#displace_box all x delta 0 $s units lattice
|
|
displace_box all x scale 1.001
|
|
System init for displace_box ...
|
|
Displacing box ...
|
|
minimize 1.e-10 1.e-10 100000 1000000
|
|
WARNING: Resetting reneighboring criteria during minimization
|
|
Setting up minimization ...
|
|
Memory usage per processor = 5.46796 Mbytes
|
|
Step PotEng KinEng Press Lx Ly Lz
|
|
12 -8155.6506 0 -8189.4905 58.187909 21.69 21.69
|
|
13 -8155.6506 0 -8189.4905 58.187909 21.69 21.69
|
|
Loop time of 0.024919 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-8155.65063643 -8155.65063643 -8155.65063643
|
|
Force two-norm initial, final = 1.14021e-12 6.70937e-13
|
|
Force max component initial, final = 8.01356e-14 2.94677e-14
|
|
Final line search alpha, max atom move = 1 2.94677e-14
|
|
Iterations, force evaluations = 1 2
|
|
|
|
Pair time (%) = 0.024272 (97.4033)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000189066 (0.758721)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000458002 (1.83796)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 124416
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
velocity all set 0 0 0
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 4.95
|
|
Memory usage per processor = 4.55243 Mbytes
|
|
Step PotEng KinEng Press Lx Ly Lz
|
|
13 -8155.6506 0 -8189.4905 58.187909 21.69 21.69
|
|
14 -8155.6506 0 -8189.4905 58.187909 21.69 21.69
|
|
Loop time of 0.121576 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Pair time (%) = 0.00806904 (6.63703)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 5.38826e-05 (0.0443201)
|
|
Outpt time (%) = 6.41346e-05 (0.0527526)
|
|
Other time (%) = 0.113389 (93.2659)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 124416
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
next i
|
|
jump in.consistency loop_i
|
|
#variable s equal 0.02*$i/$n*$L
|
|
#print ">>> step $i, displacement $s"
|
|
#displace_box all x delta 0 $s units lattice
|
|
displace_box all x scale 1.001
|
|
System init for displace_box ...
|
|
Displacing box ...
|
|
minimize 1.e-10 1.e-10 100000 1000000
|
|
WARNING: Resetting reneighboring criteria during minimization
|
|
Setting up minimization ...
|
|
Memory usage per processor = 5.46796 Mbytes
|
|
Step PotEng KinEng Press Lx Ly Lz
|
|
14 -8155.467 0 -9531.6689 58.246097 21.69 21.69
|
|
15 -8155.467 0 -9531.6689 58.246097 21.69 21.69
|
|
Loop time of 0.0250602 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-8155.46703122 -8155.46703122 -8155.46703122
|
|
Force two-norm initial, final = 1.08631e-12 6.99247e-13
|
|
Force max component initial, final = 5.57783e-14 3.60094e-14
|
|
Final line search alpha, max atom move = 1 3.60094e-14
|
|
Iterations, force evaluations = 1 2
|
|
|
|
Pair time (%) = 0.0243783 (97.279)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000192642 (0.768718)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000489235 (1.95224)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 124416
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
velocity all set 0 0 0
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 4.95
|
|
Memory usage per processor = 4.55243 Mbytes
|
|
Step PotEng KinEng Press Lx Ly Lz
|
|
15 -8155.467 0 -9531.6689 58.246097 21.69 21.69
|
|
16 -8155.467 0 -9531.6689 58.246097 21.69 21.69
|
|
Loop time of 0.120006 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Pair time (%) = 0.00805497 (6.71215)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 5.4121e-05 (0.0450987)
|
|
Outpt time (%) = 6.19888e-05 (0.0516548)
|
|
Other time (%) = 0.111835 (93.1911)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 124416
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
next i
|
|
jump in.consistency loop_i
|
|
#variable s equal 0.02*$i/$n*$L
|
|
#print ">>> step $i, displacement $s"
|
|
#displace_box all x delta 0 $s units lattice
|
|
displace_box all x scale 1.001
|
|
System init for displace_box ...
|
|
Displacing box ...
|
|
minimize 1.e-10 1.e-10 100000 1000000
|
|
WARNING: Resetting reneighboring criteria during minimization
|
|
Setting up minimization ...
|
|
Memory usage per processor = 5.46796 Mbytes
|
|
Step PotEng KinEng Press Lx Ly Lz
|
|
16 -8155.2553 0 -10867.404 58.304343 21.69 21.69
|
|
17 -8155.2553 0 -10867.404 58.304343 21.69 21.69
|
|
Loop time of 0.0249629 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-8155.25533188 -8155.25533188 -8155.25533188
|
|
Force two-norm initial, final = 2.06136e-12 1.22509e-12
|
|
Force max component initial, final = 1.0524e-13 5.42014e-14
|
|
Final line search alpha, max atom move = 1 5.42014e-14
|
|
Iterations, force evaluations = 1 2
|
|
|
|
Pair time (%) = 0.0242603 (97.1853)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000189781 (0.760253)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000512838 (2.0544)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 124416
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
velocity all set 0 0 0
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 4.95
|
|
Memory usage per processor = 4.55243 Mbytes
|
|
Step PotEng KinEng Press Lx Ly Lz
|
|
17 -8155.2553 0 -10867.404 58.304343 21.69 21.69
|
|
18 -8155.2553 0 -10867.404 58.304343 21.69 21.69
|
|
Loop time of 0.119222 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Pair time (%) = 0.00806999 (6.76888)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 5.4121e-05 (0.0453952)
|
|
Outpt time (%) = 5.4121e-05 (0.0453952)
|
|
Other time (%) = 0.111044 (93.1403)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 124416
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
next i
|
|
jump in.consistency loop_i
|
|
#variable s equal 0.02*$i/$n*$L
|
|
#print ">>> step $i, displacement $s"
|
|
#displace_box all x delta 0 $s units lattice
|
|
displace_box all x scale 1.001
|
|
System init for displace_box ...
|
|
Displacing box ...
|
|
minimize 1.e-10 1.e-10 100000 1000000
|
|
WARNING: Resetting reneighboring criteria during minimization
|
|
Setting up minimization ...
|
|
Memory usage per processor = 5.46796 Mbytes
|
|
Step PotEng KinEng Press Lx Ly Lz
|
|
18 -8155.0156 0 -12196.682 58.362647 21.69 21.69
|
|
19 -8155.0156 0 -12196.682 58.362647 21.69 21.69
|
|
Loop time of 0.024843 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-8155.01558008 -8155.01558008 -8155.01558008
|
|
Force two-norm initial, final = 1.42303e-12 6.1217e-13
|
|
Force max component initial, final = 1.02033e-13 3.68872e-14
|
|
Final line search alpha, max atom move = 1 3.68872e-14
|
|
Iterations, force evaluations = 1 2
|
|
|
|
Pair time (%) = 0.02426 (97.6535)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000159025 (0.640121)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000423908 (1.70635)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 124416
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
velocity all set 0 0 0
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 4.95
|
|
Memory usage per processor = 4.55243 Mbytes
|
|
Step PotEng KinEng Press Lx Ly Lz
|
|
19 -8155.0156 0 -12196.682 58.362647 21.69 21.69
|
|
20 -8155.0156 0 -12196.682 58.362647 21.69 21.69
|
|
Loop time of 0.120457 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Pair time (%) = 0.008075 (6.70363)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 5.36442e-05 (0.0445338)
|
|
Outpt time (%) = 6.07967e-05 (0.0504717)
|
|
Other time (%) = 0.112268 (93.2014)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 124416
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
next i
|
|
jump in.consistency loop_i
|
|
#variable s equal 0.02*$i/$n*$L
|
|
#print ">>> step $i, displacement $s"
|
|
#displace_box all x delta 0 $s units lattice
|
|
displace_box all x scale 1.001
|
|
System init for displace_box ...
|
|
Displacing box ...
|
|
minimize 1.e-10 1.e-10 100000 1000000
|
|
WARNING: Resetting reneighboring criteria during minimization
|
|
Setting up minimization ...
|
|
Memory usage per processor = 5.46796 Mbytes
|
|
Step PotEng KinEng Press Lx Ly Lz
|
|
20 -8154.7478 0 -13519.498 58.42101 21.69 21.69
|
|
21 -8154.7478 0 -13519.498 58.42101 21.69 21.69
|
|
Loop time of 0.024864 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-8154.7478183 -8154.7478183 -8154.7478183
|
|
Force two-norm initial, final = 1.51105e-12 7.3975e-13
|
|
Force max component initial, final = 1.02474e-13 5.17997e-14
|
|
Final line search alpha, max atom move = 1 5.17997e-14
|
|
Iterations, force evaluations = 1 2
|
|
|
|
Pair time (%) = 0.0242813 (97.6565)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00016427 (0.660677)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000418425 (1.68286)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 124416
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
velocity all set 0 0 0
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 4.95
|
|
Memory usage per processor = 4.55243 Mbytes
|
|
Step PotEng KinEng Press Lx Ly Lz
|
|
21 -8154.7478 0 -13519.498 58.42101 21.69 21.69
|
|
22 -8154.7478 0 -13519.498 58.42101 21.69 21.69
|
|
Loop time of 0.120968 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Pair time (%) = 0.00806904 (6.67039)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 5.31673e-05 (0.0439515)
|
|
Outpt time (%) = 5.6982e-05 (0.047105)
|
|
Other time (%) = 0.112789 (93.2386)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 124416 ave 124416 max 124416 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 124416
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Ave neighs/atom = 54
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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.consistency loop_i
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