5302074b3f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10709 f3b2605a-c512-4ea7-a41b-209d697bcdaa
111 lines
3.7 KiB
Plaintext
111 lines
3.7 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 spacing in x,y,z = 3.615 3.615 3.615
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region simRegion block -18 18 -3 3 -3 3
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region feRegion block -18 18 -3 3 -3 3
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boundary f p p
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create_box 1 simRegion
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Created orthogonal box = (-65.07 -10.845 -10.845) to (65.07 10.845 10.845)
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4 by 1 by 1 MPI processor grid
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# create atoms
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region mdRegion block -17 17 -3 3 -3 3
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create_atoms 1 region mdRegion
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Created 4896 atoms
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mass 1 63.550
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# specify interal atoms
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region mdInternal block -16 16 -3 3 -3 3
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group internal region mdInternal
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4608 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 hardy
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ATC: constructing kernel field estimate
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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 kernel step 9.0375
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# fix_modify AtC atom_element_map eulerian 1
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fix_modify AtC fields none
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fix_modify AtC fields add mass_density displacement stress internal_energy
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fix_modify AtC gradients add displacement
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# fix_modify AtC on_the_fly kernel on
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# fix_modify AtC on_the_fly bond on
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# ID part keywords nx ny nz region
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fix_modify AtC mesh create 9 1 1 feRegion f p p
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ATC: created uniform mesh with 40 nodes, 10 unique nodes, and 9 elements
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# equilibrate MD field
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timestep 0.001
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reset_timestep 0
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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 = 34.3603 Mbytes
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Step PotEng KinEng Press Lx Ly Lz
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0 -17256.022 0 -2117.8338 130.14 21.69 21.69
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1 -17256.022 0 -2117.8338 130.14 21.69 21.69
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Loop time of 0.00491542 on 4 procs for 1 steps with 4896 atoms
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Pair time (%) = 0.00442022 (89.9257)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000348747 (7.09496)
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Outpt time (%) = 6.56247e-05 (1.33508)
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Other time (%) = 8.08239e-05 (1.64429)
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Nlocal: 1224 ave 1296 max 1152 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 2259 ave 2592 max 1926 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 32508 ave 34992 max 29952 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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FullNghs: 65016 ave 69984 max 60048 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 260064
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Ave neighs/atom = 53.1176
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Neighbor list builds = 0
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Dangerous builds = 0
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displace_atoms all ramp x -0.6507 0.6507 x -65.07 65.07
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Displacing atoms ...
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fix_modify AtC output eam_unistrain_stepFE 1 text
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ATC: Warning : text output can create _LARGE_ files
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ATC: output custom names:
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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 = 34.3603 Mbytes
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Step PotEng KinEng Press Lx Ly Lz
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1 -17252.771 0 -14787.592 130.14 21.69 21.69
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2 -17252.771 0 -14787.592 130.14 21.69 21.69
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Loop time of 0.0609433 on 4 procs for 1 steps with 4896 atoms
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Pair time (%) = 0.00458765 (7.52773)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000336945 (0.552883)
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Outpt time (%) = 0.000727952 (1.19447)
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Other time (%) = 0.0552908 (90.7249)
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Nlocal: 1224 ave 1296 max 1152 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 2259 ave 2592 max 1926 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 32508 ave 34992 max 29952 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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FullNghs: 65016 ave 69984 max 60048 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 260064
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Ave neighs/atom = 53.1176
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Neighbor list builds = 0
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Dangerous builds = 0
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