5302074b3f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10709 f3b2605a-c512-4ea7-a41b-209d697bcdaa
147 lines
5.0 KiB
Plaintext
147 lines
5.0 KiB
Plaintext
LAMMPS (30 Aug 2013)
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units metal
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atom_style atomic
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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 fcc 3.615 origin 0.01 0.01 0.01
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Lattice spacing in x,y,z = 3.615 3.615 3.615
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region BOX block -8 8 -2 2 -2 2
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boundary f p p
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create_box 1 BOX
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Created orthogonal box = (-28.92 -7.23 -7.23) to (28.92 7.23 7.23)
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4 by 1 by 1 MPI processor grid
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# create atoms
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region MD block -7 7 -2 2 -2 2
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create_atoms 1 region MD
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Created 896 atoms
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mass 1 63.55
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# specify interal/ghost atoms
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region FREE block -6 6 -2 2 -2 2
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group internal region FREE
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768 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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# setup thermal 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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# ID group atc PhysicsType ParameterFile
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fix AtC internal atc field Cu_CauchyBorn.mat
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ATC: constructing shape function field estimate with parameter file Cu_CauchyBorn.mat
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ATC: version 2.0
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ATC: peratom PE compute created with ID: 3
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fix_modify AtC mesh create 8 1 1 BOX f p p
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ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements
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#fix_modify AtC kernel quartic_cylinder 10.0
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fix_modify AtC fields none
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fix_modify AtC fields add displacement
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fix_modify AtC fields add internal_energy stress
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fix_modify AtC fields add cauchy_born_energy
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fix_modify AtC fields add cauchy_born_stress
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fix_modify AtC gradients add displacement
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#fix_modify AtC fields add elastic_deformation_gradient
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timestep 0.0
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fix_modify AtC output cb_unistrain_eamFE 1 text tensor_components binary
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ATC: Warning : text output can create _LARGE_ files
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ATC: output custom names:
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log cb_unistrain_eam.log
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variable step equal 0
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thermo_style custom step v_step pe ke press lx ly lz
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run 1
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Setting up run ...
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ATC: CB stiffness: 12.0537 Einstein freq: 2718.63
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ATC: computing bond matrix ...........done
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Memory usage per processor = 22.7644 Mbytes
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Step step PotEng KinEng Press Lx Ly Lz
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0 0 -3138.143 0 -4765.0913 57.84 14.46 14.46
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1 0 -3138.143 0 -4765.0913 57.84 14.46 14.46
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Loop time of 0.0115637 on 4 procs for 1 steps with 896 atoms
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Pair time (%) = 0.00100994 (8.73371)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000119567 (1.03398)
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Outpt time (%) = 0.000117242 (1.01388)
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Other time (%) = 0.010317 (89.2184)
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Nlocal: 224 ave 256 max 192 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 684.75 ave 843 max 484 min
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Histogram: 1 0 1 0 0 0 0 0 0 2
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Neighs: 5808 ave 6912 max 4672 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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FullNghs: 11616 ave 13824 max 9408 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 46464
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Ave neighs/atom = 51.8571
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Neighbor list builds = 0
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Dangerous builds = 0
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variable step equal ${step}+1
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variable step equal 0+1
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displace_atoms all ramp x -0.1 0.1 x -100 100
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Displacing atoms ...
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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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Memory usage per processor = 22.7644 Mbytes
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Step step PotEng KinEng Press Lx Ly Lz
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1 1 -3138.1235 0 -5936.0512 57.84 14.46 14.46
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2 1 -3138.1235 0 -5936.0512 57.84 14.46 14.46
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Loop time of 0.0144299 on 4 procs for 1 steps with 896 atoms
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Pair time (%) = 0.000923634 (6.40082)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000142097 (0.984741)
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Outpt time (%) = 0.00132281 (9.1671)
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Other time (%) = 0.0120414 (83.4473)
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Nlocal: 224 ave 256 max 192 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 684.75 ave 843 max 484 min
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Histogram: 1 0 1 0 0 0 0 0 0 2
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Neighs: 5808 ave 6912 max 4672 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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FullNghs: 11616 ave 13824 max 9408 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 46464
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Ave neighs/atom = 51.8571
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Neighbor list builds = 0
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Dangerous builds = 0
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variable step equal ${step}+1
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variable step equal 1+1
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displace_atoms all ramp x -0.1 0.1 x -100 100
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Displacing atoms ...
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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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Memory usage per processor = 22.7644 Mbytes
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Step step PotEng KinEng Press Lx Ly Lz
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2 2 -3138.0934 0 -7103.7691 57.84 14.46 14.46
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3 2 -3138.0934 0 -7103.7691 57.84 14.46 14.46
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Loop time of 0.0138727 on 4 procs for 1 steps with 896 atoms
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Pair time (%) = 0.000919759 (6.62997)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000141084 (1.01699)
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Outpt time (%) = 0.00130945 (9.43905)
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Other time (%) = 0.0115024 (82.914)
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Nlocal: 224 ave 256 max 192 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 684.75 ave 843 max 484 min
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Histogram: 1 0 1 0 0 0 0 0 0 2
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Neighs: 5808 ave 6912 max 4672 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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FullNghs: 11616 ave 13824 max 9408 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 46464
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Ave neighs/atom = 51.8571
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Neighbor list builds = 0
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Dangerous builds = 0
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