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lammps/examples/USER/atc/hardy/eam_volume_stretch.screen
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LAMMPS (12 Jan 2013)
units metal
atom_style atomic
atom_modify sort 0 1
# 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 -3 3 -3 3 -3 3
region feRegion block -3 3 -3 3 -3 3
region mdRegion block -3 3 -3 3 -3 3
region mdInternal block -3 3 -3 3 -3 3
boundary p p p
create_box 1 simRegion
Created orthogonal box = (-10.845 -10.845 -10.845) to (10.845 10.845 10.845)
1 by 1 by 1 MPI processor grid
# create atoms
create_atoms 1 region mdRegion
Created 864 atoms
mass 1 63.550
# specify interal/ghost atoms
group internal region mdInternal
864 atoms in group internal
#group ghost subtract all 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
# time integrator
fix NVE all nve
# ID group atc PhysicsType ParameterFile
fix AtC internal atc hardy
Constructing ATC transfer (hardy)
atomPE compute created with ID: 3
fix_modify AtC transfer fields none
fix_modify AtC transfer fields add density
fix_modify AtC transfer fields add energy
fix_modify AtC transfer fields add stress
fix_modify AtC neighbor_reset_frequency 100000
# ID part keywords nx ny nz region
fix_modify AtC fem create mesh 2 2 2 feRegion p p p
ATC:: created FEM Mesh with 27 Global Nodes, 8 Unique Nodes, and 8 Elements
log eam_volume_stretch.log
# equilibrate MD field
timestep 0.001
reset_timestep 0
run 1
Setting up run ...
ATC:: computing bond matrix ...........done
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
ATC:: cutoff radius 4.95
Memory usage per processor = 4.34254 Mbytes
Step PotEng KinEng Press Lx Ly Lz
0 -3058.56 0 -0.027860375 21.69 21.69 21.69
1 -3058.56 1.8391755e-30 -0.027860375 21.69 21.69 21.69
Loop time of 0.0108039 on 1 procs for 1 steps with 864 atoms
Pair time (%) = 0.00339484 (31.4223)
Neigh time (%) = 0 (0)
Comm time (%) = 5.6982e-05 (0.527419)
Outpt time (%) = 2.88486e-05 (0.26702)
Other time (%) = 0.00732327 (67.7833)
Nlocal: 864 ave 864 max 864 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2052 ave 2052 max 2052 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 23328 ave 23328 max 23328 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 46656 ave 46656 max 46656 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 46656
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
# stretch system
change_box all x scale 1.001 y scale 1.001 z scale 1.001 remap
Changing box ...
orthogonal box = (-10.8558 -10.845 -10.845) to (10.8558 10.845 10.845)
orthogonal box = (-10.8558 -10.8558 -10.845) to (10.8558 10.8558 10.845)
orthogonal box = (-10.8558 -10.8558 -10.8558) to (10.8558 10.8558 10.8558)
fix_modify AtC transfer output eam_volume_stretchFE 1 text tensor_components
ATC:: Warning : text output can create _LARGE_ files
# fix_modify AtC transfer atomic_output eam_volume_stretchMD 1 text
run 1
Setting up run ...
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
ATC:: cutoff radius 4.95
Memory usage per processor = 4.34254 Mbytes
Step PotEng KinEng Press Lx Ly Lz
1 -3058.5204 1.8391755e-30 -4126.8763 21.71169 21.71169 21.71169
2 -3058.5204 2.3402676e-29 -4126.8763 21.71169 21.71169 21.71169
Loop time of 0.0757251 on 1 procs for 1 steps with 864 atoms
Pair time (%) = 0.00336003 (4.43715)
Neigh time (%) = 0 (0)
Comm time (%) = 4.91142e-05 (0.0648586)
Outpt time (%) = 2.88486e-05 (0.0380966)
Other time (%) = 0.0722871 (95.4599)
Nlocal: 864 ave 864 max 864 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2052 ave 2052 max 2052 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 23328 ave 23328 max 23328 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 46656 ave 46656 max 46656 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 46656
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
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