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lammps/examples/USER/atc/cauchy_born/cb_unistrain_eam.screen
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LAMMPS (24 Aug 2013)
units metal
atom_style atomic
# create domain
#lattice fcc 3.615 origin 0.25 0.25 0.25
lattice fcc 3.615 origin 0.01 0.01 0.01
Lattice spacing in x,y,z = 3.615 3.615 3.615
region BOX block -8 8 -2 2 -2 2
boundary f p p
create_box 1 BOX
Created orthogonal box = (-28.92 -7.23 -7.23) to (28.92 7.23 7.23)
4 by 1 by 1 MPI processor grid
# create atoms
region MD block -7 7 -2 2 -2 2
create_atoms 1 region MD
Created 896 atoms
mass 1 63.55
# specify interal/ghost atoms
region FREE block -6 6 -2 2 -2 2
group internal region FREE
768 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 field Cu_CauchyBorn.mat
ATC: constructing shape function field estimate with parameter file Cu_CauchyBorn.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify AtC mesh create 8 1 1 BOX f p p
ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements
#fix_modify AtC kernel quartic_cylinder 10.0
fix_modify AtC fields none
fix_modify AtC fields add displacement
fix_modify AtC fields add internal_energy stress
fix_modify AtC fields add cauchy_born_energy
fix_modify AtC fields add cauchy_born_stress
fix_modify AtC gradients add displacement
#fix_modify AtC fields add elastic_deformation_gradient
timestep 0.0
fix_modify AtC output cb_unistrain_eamFE 1 text tensor_components binary
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
log cb_unistrain_eam.log
variable step equal 0
thermo_style custom step v_step pe ke press lx ly lz
run 1
Setting up run ...
ATC: CB stiffness: 12.0537 Einstein freq: 2718.63
ATC: computing bond matrix ...........done
Memory usage per processor = 22.7644 Mbytes
Step step PotEng KinEng Press Lx Ly Lz
0 0 -3138.143 0 -4765.0913 57.84 14.46 14.46
1 0 -3138.143 0 -4765.0913 57.84 14.46 14.46
Loop time of 0.0118909 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.000975728 (8.20564)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000169992 (1.4296)
Outpt time (%) = 0.000121474 (1.02157)
Other time (%) = 0.0106238 (89.3432)
Nlocal: 224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 684.75 ave 843 max 484 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Neighs: 5808 ave 6912 max 4672 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs: 11616 ave 13824 max 9408 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 46464
Ave neighs/atom = 51.8571
Neighbor list builds = 0
Dangerous builds = 0
variable step equal ${step}+1
variable step equal 0+1
displace_atoms all ramp x -0.1 0.1 x -100 100
Displacing atoms ...
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 22.7644 Mbytes
Step step PotEng KinEng Press Lx Ly Lz
1 1 -3138.1235 0 -5936.0512 57.84 14.46 14.46
2 1 -3138.1235 0 -5936.0512 57.84 14.46 14.46
Loop time of 0.0149563 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.000985682 (6.59042)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000138521 (0.926173)
Outpt time (%) = 0.00134301 (8.97958)
Other time (%) = 0.0124891 (83.5038)
Nlocal: 224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 684.75 ave 843 max 484 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Neighs: 5808 ave 6912 max 4672 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs: 11616 ave 13824 max 9408 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 46464
Ave neighs/atom = 51.8571
Neighbor list builds = 0
Dangerous builds = 0
variable step equal ${step}+1
variable step equal 1+1
displace_atoms all ramp x -0.1 0.1 x -100 100
Displacing atoms ...
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 22.7644 Mbytes
Step step PotEng KinEng Press Lx Ly Lz
2 2 -3138.0934 0 -7103.7691 57.84 14.46 14.46
3 2 -3138.0934 0 -7103.7691 57.84 14.46 14.46
Loop time of 0.014312 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.000921488 (6.43858)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000142694 (0.997022)
Outpt time (%) = 0.00125045 (8.73706)
Other time (%) = 0.0119973 (83.8273)
Nlocal: 224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 684.75 ave 843 max 484 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Neighs: 5808 ave 6912 max 4672 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs: 11616 ave 13824 max 9408 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 46464
Ave neighs/atom = 51.8571
Neighbor list builds = 0
Dangerous builds = 0
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