5302074b3f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10709 f3b2605a-c512-4ea7-a41b-209d697bcdaa
85 lines
2.7 KiB
Plaintext
85 lines
2.7 KiB
Plaintext
LAMMPS (30 Aug 2013)
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units real
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atom_style atomic
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variable lattice_constant equal 5.256227487
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variable c equal 4
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variable L equal (${lattice_constant}*$c)
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variable L equal (5.2562274870000003091*$c)
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variable L equal (5.2562274870000003091*4)
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# create system
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lattice fcc ${lattice_constant}
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lattice fcc 5.2562274870000003091
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Lattice spacing in x,y,z = 5.25623 5.25623 5.25623
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region box block 0 $c 0 $c 0 $c
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region box block 0 4 0 $c 0 $c
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region box block 0 4 0 4 0 $c
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region box block 0 4 0 4 0 4
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boundary p p p
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# the stretched configuration of the atoms
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read_data read_xref_1.init
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Reading data file ...
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orthogonal box = (-1.05125 -1.05125 -1.05125) to (22.0762 22.0762 22.0762)
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1 by 2 by 2 MPI processor grid
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256 atoms
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256 velocities
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mass 1 39.95
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pair_style lj/cut 13.5
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pair_coeff 1 1 0.238 3.405
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# define region
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neighbor 1.0 bin
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neigh_modify delay 1000000
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thermo 1
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thermo_style custom step vol etotal
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timestep 0
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fix ATC all atc field Ar_CauchyBorn.mat
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ATC: constructing shape function field estimate with parameter file Ar_CauchyBorn.mat
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ATC: version 2.0
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ATC: peratom PE compute created with ID: 3
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# the original configuration of the atoms
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fix_modify ATC reset_atomic_reference_positions read_xref_0.data
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# "box" is the original box
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fix_modify ATC mesh create 1 1 1 box f f f
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ATC: created uniform mesh with 8 nodes, 8 unique nodes, and 1 elements
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fix_modify ATC fields none
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fix_modify ATC fields add mass_density
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fix_modify ATC output read_xrefFE 1 text
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ATC: Warning : text output can create _LARGE_ files
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ATC: output custom names:
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fix_modify ATC output index step
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variable u1 atom x-f_ATC[1]
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variable u2 atom y-f_ATC[2]
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variable u3 atom z-f_ATC[3]
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variable rho atom mass*f_ATC[4]
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dump CONFIG all custom 1 read_xref.dmp id type x y z v_u1 v_u2 v_u3 v_rho
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run 1
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Setting up run ...
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ATC: P0, found 256 atoms in reference file
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ATC: P0, read 256 reference positions
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ATC: CB stiffness: 7.56717 Einstein freq: 0.355649
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Memory usage per processor = 16.0674 Mbytes
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Step Volume TotEng
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0 12370.307 -416.09102
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1 12370.307 -416.09102
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Loop time of 0.00302124 on 4 procs for 1 steps with 256 atoms
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Pair time (%) = 0.000536978 (17.7734)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000412047 (13.6383)
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Outpt time (%) = 0.0019865 (65.7513)
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Other time (%) = 8.57115e-05 (2.83696)
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Nlocal: 64 ave 64 max 64 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 1700 ave 1700 max 1700 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 7936 ave 7936 max 7936 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 15872 ave 15872 max 15872 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 63488
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Ave neighs/atom = 248
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Neighbor list builds = 0
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Dangerous builds = 0
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