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lammps/examples/USER/atc/cauchy_born/cb_unistrain_linear.screen
rjones 5302074b3f ATC version 2.0, date: Sep1 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10709 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-09-01 08:07:54 +00:00

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LAMMPS (30 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
#pair_style lj/cut/smooth 5.456108274435118
pair_style lj/smooth/linear 5.456108274435118
pair_coeff * * 0.7242785984051078 2.598146797350056
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_CauchyBorn_linear.mat
ATC: constructing shape function field estimate with parameter file Au_CauchyBorn_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_CauchyBorn.mat
ATC: constructing shape function field estimate with parameter file Au_CauchyBorn.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_linearFE 1 text tensor_components binary
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
fix_modify PP2 output cb_unistrain_refFE 1 text tensor_components
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
log cb_unistrain_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=3.10501 0.00129914
c12=1.75749 0.000735332
c44=1.75749 0.000735332
ATC: CB stiffness: 28.7742 Einstein freq: 1.53992
ATC: computing bond matrix ...........done
ATC: CB stiffness: 28.7742 Einstein freq: 1.53992
Memory usage per processor = 43.9024 Mbytes
Step step PotEng KinEng Press Lx Ly Lz
0 0 -3435.8868 0 50.003991 65.28 16.32 16.32
1 0 -3435.8868 0 50.003991 65.28 16.32 16.32
Loop time of 0.00921357 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.000425279 (4.61579)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000171542 (1.86184)
Outpt time (%) = 0.000129223 (1.40253)
Other time (%) = 0.00848752 (92.1198)
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: 4528 ave 5376 max 3648 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs: 9056 ave 10752 max 7360 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 36224
Ave neighs/atom = 40.4286
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 = 43.9024 Mbytes
Step step PotEng KinEng Press Lx Ly Lz
1 1 -3435.904 0 -77.521908 65.28 16.32 16.32
2 1 -3435.904 0 -77.521908 65.28 16.32 16.32
Loop time of 0.0131642 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.000412822 (3.13595)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000241101 (1.83149)
Outpt time (%) = 0.000350773 (2.66461)
Other time (%) = 0.0121595 (92.3679)
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: 4528 ave 5376 max 3648 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs: 9056 ave 10752 max 7360 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 36224
Ave neighs/atom = 40.4286
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 = 43.9024 Mbytes
Step step PotEng KinEng Press Lx Ly Lz
2 2 -3435.8757 0 -203.99195 65.28 16.32 16.32
3 2 -3435.8757 0 -203.99195 65.28 16.32 16.32
Loop time of 0.0132811 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.000422537 (3.18149)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000141799 (1.06768)
Outpt time (%) = 0.000341833 (2.57383)
Other time (%) = 0.0123749 (93.177)
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: 4528 ave 5376 max 3648 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs: 9056 ave 10752 max 7360 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 36224
Ave neighs/atom = 40.4286
Neighbor list builds = 0
Dangerous builds = 0
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