5302074b3f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10709 f3b2605a-c512-4ea7-a41b-209d697bcdaa
115 lines
3.8 KiB
Plaintext
115 lines
3.8 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 -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 2 by 2 MPI 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 atoms
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group internal region mdInternal
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864 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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# 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 field
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ATC: constructing shape function 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 fields none
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fix_modify AtC fields add mass_density
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fix_modify AtC fields add internal_energy
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fix_modify AtC fields add stress
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# ID part keywords nx ny nz region
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fix_modify AtC mesh create 2 2 2 feRegion p p p
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ATC: created uniform mesh with 27 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 0.0 # 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 = 20.2625 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 0 -0.027860375 21.69 21.69 21.69
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Loop time of 0.00117427 on 4 procs for 1 steps with 864 atoms
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Pair time (%) = 0.000917137 (78.1026)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000172377 (14.6795)
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Outpt time (%) = 3.82662e-05 (3.25872)
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Other time (%) = 4.64916e-05 (3.95919)
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Nlocal: 216 ave 216 max 216 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 1080 ave 1080 max 1080 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 5832 ave 5832 max 5832 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 11664 ave 11664 max 11664 min
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Histogram: 4 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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change_box all x scale 1.001 y scale 1.001 z scale 1.001 remap
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Changing box ...
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orthogonal box = (-10.8558 -10.845 -10.845) to (10.8558 10.845 10.845)
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orthogonal box = (-10.8558 -10.8558 -10.845) to (10.8558 10.8558 10.845)
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orthogonal box = (-10.8558 -10.8558 -10.8558) to (10.8558 10.8558 10.8558)
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fix_modify AtC output eam_volume_stretchFE 1 text tensor_components
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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 = 20.2625 Mbytes
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Step PotEng KinEng Press Lx Ly Lz
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1 -3058.5204 0 -4126.8763 21.71169 21.71169 21.71169
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2 -3058.5204 0 -4126.8763 21.71169 21.71169 21.71169
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Loop time of 0.018849 on 4 procs for 1 steps with 864 atoms
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Pair time (%) = 0.000905097 (4.80184)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000151515 (0.803838)
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Outpt time (%) = 0.000442207 (2.34605)
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Other time (%) = 0.0173501 (92.0483)
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Nlocal: 216 ave 216 max 216 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 1080 ave 1080 max 1080 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 5832 ave 5832 max 5832 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 11664 ave 11664 max 11664 min
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Histogram: 4 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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