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lammps/examples/USER/atc/cauchy_born/read_xref.screen
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LAMMPS (24 Aug 2013)
units real
atom_style atomic
variable lattice_constant equal 5.256227487
variable c equal 4
variable L equal (${lattice_constant}*$c)
variable L equal (5.2562274870000003091*$c)
variable L equal (5.2562274870000003091*4)
# create system
lattice fcc ${lattice_constant}
lattice fcc 5.2562274870000003091
Lattice spacing in x,y,z = 5.25623 5.25623 5.25623
region box block 0 $c 0 $c 0 $c
region box block 0 4 0 $c 0 $c
region box block 0 4 0 4 0 $c
region box block 0 4 0 4 0 4
boundary p p p
# the stretched configuration of the atoms
read_data read_xref_1.init
Reading data file ...
orthogonal box = (-1.05125 -1.05125 -1.05125) to (22.0762 22.0762 22.0762)
1 by 2 by 2 MPI processor grid
256 atoms
256 velocities
mass 1 39.95
pair_style lj/cut 13.5
pair_coeff 1 1 0.238 3.405
# define region
neighbor 1.0 bin
neigh_modify delay 1000000
thermo 1
thermo_style custom step vol etotal
timestep 0
fix ATC all atc field Ar_CauchyBorn.mat
ATC: constructing shape function field estimate with parameter file Ar_CauchyBorn.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
# the original configuration of the atoms
fix_modify ATC reset_atomic_reference_positions read_xref_0.data
# "box" is the original box
fix_modify ATC mesh create 1 1 1 box f f f
ATC: created uniform mesh with 8 nodes, 8 unique nodes, and 1 elements
fix_modify ATC fields none
fix_modify ATC fields add mass_density
fix_modify ATC output read_xrefFE 1 text
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
fix_modify ATC output index step
variable u1 atom x-f_ATC[1]
variable u2 atom y-f_ATC[2]
variable u3 atom z-f_ATC[3]
variable rho atom mass*f_ATC[4]
dump CONFIG all custom 1 read_xref.dmp id type x y z v_u1 v_u2 v_u3 v_rho
run 1
Setting up run ...
ATC: P0, found 256 atoms in reference file
ATC: P0, read 256 reference positions
ATC: CB stiffness: 7.56717 Einstein freq: 0.355649
Memory usage per processor = 16.0674 Mbytes
Step Volume TotEng
0 12370.307 -416.09102
1 12370.307 -416.09102
Loop time of 0.00239301 on 4 procs for 1 steps with 256 atoms
Pair time (%) = 0.000487268 (20.3622)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000294685 (12.3144)
Outpt time (%) = 0.00147468 (61.6245)
Other time (%) = 0.000136375 (5.69891)
Nlocal: 64 ave 64 max 64 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1700 ave 1700 max 1700 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 7936 ave 7936 max 7936 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 15872 ave 15872 max 15872 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 63488
Ave neighs/atom = 248
Neighbor list builds = 0
Dangerous builds = 0
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