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lammps/examples/USER/atc/cauchy_born/cb_unistrain_eam_linear.screen
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LAMMPS (24 Aug 2013)
units real
atom_style atomic
# create domain
lattice fcc 4.08 origin 0.25 0.25 0.25
Lattice spacing in x,y,z = 4.08 4.08 4.08
region BOX block -8 8 -2 2 -2 2
boundary f p p
create_box 1 BOX
Created orthogonal box = (-32.64 -8.16 -8.16) to (32.64 8.16 8.16)
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
pair_style eam
pair_coeff * * Au_u3.eam
mass * 196.97
# 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
# 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 PP1 internal atc field Au_eam_linear.mat
ATC: constructing shape function field estimate with parameter file Au_eam_linear.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify PP1 mesh create 8 1 1 BOX f p p
ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements
fix_modify PP1 fields add displacement
fix_modify PP1 fields add internal_energy stress cauchy_born_energy cauchy_born_stress
fix_modify PP1 gradients add displacement
fix_modify PP1 set reference_potential_energy 0 # correct cb and messes pe
# ID group atc PhysicsType ParameterFile
fix PP2 internal atc field Au_eam.mat
ATC: constructing shape function field estimate with parameter file Au_eam.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify PP2 mesh create 8 1 1 BOX f p p
ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements
fix_modify PP2 fields add cauchy_born_energy cauchy_born_stress internal_energy
fix_modify PP2 set reference_potential_energy
timestep 0.0
fix_modify PP1 output cb_unistrain_eam_linearFE 1 text tensor_components binary
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
fix_modify PP2 output cb_unistrain_eam_refFE 1 text tensor_components
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
log cb_unistrain_eam_linear.log
variable step equal 0
thermo_style custom step v_step pe ke press lx ly lz
run 1
Setting up run ...
ATC: created cubic stress function:
lammps ATC units
c11=1.14323 0.000478328
c12=0.990885 0.000414586
c44=0.279154 0.000116798
ATC: CB stiffness: 11.5362 Einstein freq: 0.975052
ATC: computing bond matrix ...........done
ATC: CB stiffness: 11.5362 Einstein freq: 0.975052
Memory usage per processor = 44.055 Mbytes
Step step PotEng KinEng Press Lx Ly Lz
0 0 -3488.8211 0 -387.61198 65.28 16.32 16.32
1 0 -3488.8211 0 -387.61198 65.28 16.32 16.32
Loop time of 0.0118712 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.000949979 (8.00241)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000117362 (0.988628)
Outpt time (%) = 9.75132e-05 (0.821429)
Other time (%) = 0.0107063 (90.1875)
Nlocal: 224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 903 ave 1116 max 690 min
Histogram: 2 0 0 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 = 44.055 Mbytes
Step step PotEng KinEng Press Lx Ly Lz
1 1 -3488.7472 0 -447.10849 65.28 16.32 16.32
2 1 -3488.7472 0 -447.10849 65.28 16.32 16.32
Loop time of 0.0162004 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.00097096 (5.99342)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000199258 (1.22996)
Outpt time (%) = 0.00033772 (2.08464)
Other time (%) = 0.0146925 (90.692)
Nlocal: 224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 903 ave 1116 max 690 min
Histogram: 2 0 0 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 = 44.055 Mbytes
Step step PotEng KinEng Press Lx Ly Lz
2 2 -3488.6569 0 -506.40727 65.28 16.32 16.32
3 2 -3488.6569 0 -506.40727 65.28 16.32 16.32
Loop time of 0.016175 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.000927985 (5.73716)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000153363 (0.948148)
Outpt time (%) = 0.000373006 (2.30607)
Other time (%) = 0.0147206 (91.0086)
Nlocal: 224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 903 ave 1116 max 690 min
Histogram: 2 0 0 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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