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lammps/examples/USER/atc/hardy/eam_unistrain_step.screen
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LAMMPS (14 Aug 2013)
units metal
atom_style atomic
# create domain
lattice fcc 3.615 origin 0.25 0.25 0.25
Lattice spacing in x,y,z = 3.615 3.615 3.615
region simRegion block -18 18 -3 3 -3 3
region feRegion block -18 18 -3 3 -3 3
boundary f p p
create_box 1 simRegion
Created orthogonal box = (-65.07 -10.845 -10.845) to (65.07 10.845 10.845)
4 by 1 by 1 MPI processor grid
# create atoms
region mdRegion block -17 17 -3 3 -3 3
create_atoms 1 region mdRegion
Created 4896 atoms
mass 1 63.550
# specify interal atoms
region mdInternal block -16 16 -3 3 -3 3
group internal region mdInternal
4608 atoms in group internal
# specify inter-atomic potential
pair_style eam
pair_coeff * * ../../../../potentials/Cu_u3.eam
# specify neighbor/re-neighboring parameters
neighbor 0.3 bin
neigh_modify every 10 delay 0 check no
# setup thermal output
thermo 10
thermo_style custom step pe ke press lx ly lz
# ID group atc PhysicsType ParameterFile
fix AtC internal atc hardy
ATC: constructing kernel field estimate
ATC: peratom PE compute created with ID: 3
fix_modify AtC kernel step 9.0375
# fix_modify AtC atom_element_map eulerian 1
fix_modify AtC fields none
fix_modify AtC fields add mass_density displacement stress internal_energy
fix_modify AtC gradients add displacement
# fix_modify AtC on_the_fly kernel on
# fix_modify AtC on_the_fly bond on
# ID part keywords nx ny nz region
fix_modify AtC mesh create 9 1 1 feRegion f p p
ATC: created uniform mesh with 40 nodes, 10 unique nodes, and 9 elements
# equilibrate MD field
timestep 0.001
reset_timestep 0
run 1
Setting up run ...
ATC: computing bond matrix ..........done
Memory usage per processor = 34.3603 Mbytes
Step PotEng KinEng Press Lx Ly Lz
0 -17256.022 0 -2117.8338 130.14 21.69 21.69
1 -17256.022 0 -2117.8338 130.14 21.69 21.69
Loop time of 0.172684 on 4 procs for 1 steps with 4896 atoms
Pair time (%) = 0.026729 (15.4786)
Neigh time (%) = 0 (0)
Comm time (%) = 0.082336 (47.6802)
Outpt time (%) = 0.045118 (26.1275)
Other time (%) = 0.018501 (10.7138)
Nlocal: 1224 ave 1296 max 1152 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 2259 ave 2592 max 1926 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 32508 ave 34992 max 29952 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs: 65016 ave 69984 max 60048 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 260064
Ave neighs/atom = 53.1176
Neighbor list builds = 0
Dangerous builds = 0
displace_atoms all ramp x -0.6507 0.6507 x -65.07 65.07
Displacing atoms ...
fix_modify AtC output eam_unistrain_stepFE 1 text
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
run 1
Setting up run ...
ATC: kernel matrix bandwidth 1005
ATC: computing bond matrix ..........done
Memory usage per processor = 34.3603 Mbytes
Step PotEng KinEng Press Lx Ly Lz
1 -17252.771 0 -14787.592 130.14 21.69 21.69
ATC: kernel matrix bandwidth 1005
2 -17252.771 0 -14787.592 130.14 21.69 21.69
Loop time of 0.30425 on 4 procs for 1 steps with 4896 atoms
Pair time (%) = 0.0258307 (8.48995)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0273772 (8.99826)
Outpt time (%) = 0.000741243 (0.243629)
Other time (%) = 0.250301 (82.2682)
Nlocal: 1224 ave 1296 max 1152 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 2259 ave 2592 max 1926 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 32508 ave 34992 max 29952 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs: 65016 ave 69984 max 60048 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 260064
Ave neighs/atom = 53.1176
Neighbor list builds = 0
Dangerous builds = 0
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