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lammps/examples/USER/atc/mesh/kernel2d_hex.screen
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LAMMPS (24 Aug 2013)
units real
atom_style atomic
# correct mass density = 1.0120
# NOTE the mesh is not currently periodic, so the density estimate is off by a factor of 2
variable L equal 6
variable w equal 2
lattice fcc 5.405 origin 0.25 0.25 0.25
Lattice spacing in x,y,z = 5.405 5.405 5.405
region BOX block -$L $L -$L $L -$w $w
region BOX block -6 $L -$L $L -$w $w
region BOX block -6 6 -$L $L -$w $w
region BOX block -6 6 -6 $L -$w $w
region BOX block -6 6 -6 6 -$w $w
region BOX block -6 6 -6 6 -2 $w
region BOX block -6 6 -6 6 -2 2
boundary f f p
create_box 1 BOX
Created orthogonal box = (-32.43 -32.43 -10.81) to (32.43 32.43 10.81)
2 by 2 by 1 MPI processor grid
create_atoms 1 region BOX
Created 2304 atoms
mass 1 39.95
pair_style lj/cut 13.5
pair_coeff 1 1 .238 3.405 13.5
group internal region BOX
2304 atoms in group internal
fix AtC internal atc hardy
ATC: constructing kernel field estimate
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify AtC kernel quartic_cylinder 5.0
fix_modify AtC mesh read gaussianIC2d_hex.mesh
ATC: read 388 nodes
ATC: read 173 HEX8 elements
ATC: created nodeset 11 with 22 nodes
ATC: created nodeset 12 with 22 nodes
ATC: WARNING: mesh is not aligned with the coordinate directions atom-to-element mapping will be expensive
fix_modify AtC fields add mass_density
fix_modify AtC output kernel2d_hexFE 1 full_text binary
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
#dump CONFIG all custom 1 kernel2d_hexMD.dmp id type x y z
thermo_style custom step cpu temp
timestep 0.0
thermo 1
run 2
Setting up run ...
Memory usage per processor = 490.313 Mbytes
Step CPU Temp
0 0 0
1 0.0049498081 0
2 0.013142824 0
Loop time of 0.0131559 on 4 procs for 2 steps with 2304 atoms
Pair time (%) = 0.00890332 (67.6753)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000479043 (3.64126)
Outpt time (%) = 0.00257176 (19.5483)
Other time (%) = 0.00120181 (9.1351)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2664 ave 2664 max 2664 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 91072 ave 92484 max 89660 min
Histogram: 1 1 0 0 0 0 0 0 1 1
FullNghs: 182144 ave 182144 max 182144 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 728576
Ave neighs/atom = 316.222
Neighbor list builds = 0
Dangerous builds = 0
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