134 lines
3.9 KiB
Plaintext
134 lines
3.9 KiB
Plaintext
LAMMPS (7 Jul 2009)
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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 -3 3 -3 3 -3 3
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region feRegion block -3 3 -3 3 -3 3
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region mdRegion block -3 3 -3 3 -3 3
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region mdInternal block -3 3 -3 3 -3 3
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boundary p p p
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create_box 1 simRegion
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Created orthogonal box = (-10.845 -10.845 -10.845) to (10.845 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 864 atoms
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mass 1 63.550
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# specify interal/ghost atoms
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group internal region mdInternal
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864 atoms in group internal
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#group ghost subtract all 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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# time integrator
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fix NVE all nve
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# ID group atc PhysicsType ParameterFile
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fix AtC 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 AtC transfer fields none
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fix_modify AtC transfer fields add density
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fix_modify AtC transfer fields add energy
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fix_modify AtC transfer fields add stress
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fix_modify AtC neighbor_reset_frequency 100000
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# ID part keywords nx ny nz region
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fix_modify AtC fem create mesh 2 2 2 feRegion p p p
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ATC:: created FEM Mesh with 27 Global Nodes, 8 Unique Nodes, and 8 Elements
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log eam_volume_stretch.log
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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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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 = 4.02971 Mbytes
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Step PotEng KinEng Press Lx Ly Lz
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0 -3058.56 0 -0.027860375 21.69 21.69 21.69
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1 -3058.56 1.8391755e-30 -0.027860375 21.69 21.69 21.69
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Loop time of 0.00839496 on 1 procs for 1 steps with 864 atoms
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Pair time (%) = 0.00306296 (36.4858)
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Neigh time (%) = 0 (0)
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Comm time (%) = 3.79086e-05 (0.451563)
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Outpt time (%) = 3.09944e-05 (0.369203)
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Other time (%) = 0.00526309 (62.6935)
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Nlocal: 864 ave 864 max 864 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 2052 ave 2052 max 2052 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 23328 ave 23328 max 23328 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 46656 ave 46656 max 46656 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 46656
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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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# stretch system
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displace_box all x scale 1.001 y scale 1.001 z scale 1.001
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System init for displace_box ...
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Displacing box ...
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fix_modify AtC transfer output eam_volume_stretchFE 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 eam_volume_stretchMD 1 text
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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 = 4.02971 Mbytes
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Step PotEng KinEng Press Lx Ly Lz
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1 -3058.5204 1.8391755e-30 -4126.8763 21.71169 21.71169 21.71169
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2 -3058.5204 2.3402676e-29 -4126.8763 21.71169 21.71169 21.71169
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Loop time of 0.0824161 on 1 procs for 1 steps with 864 atoms
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Pair time (%) = 0.00323987 (3.93112)
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Neigh time (%) = 0 (0)
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Comm time (%) = 5.57899e-05 (0.0676931)
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Outpt time (%) = 2.69413e-05 (0.0326894)
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Other time (%) = 0.0790935 (95.9685)
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Nlocal: 864 ave 864 max 864 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 2052 ave 2052 max 2052 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 23328 ave 23328 max 23328 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 46656 ave 46656 max 46656 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 46656
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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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