LAMMPS (30 Aug 2013)
units       real
atom_style  atomic
variable lattice_constant equal 5.256227487
variable c equal 6
variable L equal $c*${lattice_constant}
variable L equal 6*${lattice_constant}
variable L equal 6*5.2562274870000003091
#variable d equal 0.01
variable d equal 0.005
variable s equal 1.005
variable V0 equal ($c*${lattice_constant})^3
variable V0 equal (6*${lattice_constant})^3
variable V0 equal (6*5.2562274870000003091)^3
# create system
lattice        fcc ${lattice_constant} origin 0.25 0.25 0.25
lattice        fcc 5.2562274870000003091 origin 0.25 0.25 0.25
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 6 0 $c 0 $c
region          box block 0 6 0 6 0 $c
region          box block 0 6 0 6 0 6
boundary        p p p
create_box      1 box
Created orthogonal box = (0 0 0) to (31.5374 31.5374 31.5374)
  1 by 2 by 2 MPI processor grid
create_atoms    1 box
Created 864 atoms
mass            1 39.95
group           all region box
864 atoms in group all
pair_style lj/cut 13.5
pair_coeff 1 1 0.238 3.405
#           ID  group atc PhysicsType ParameterFile
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
fix_modify  AtC mesh create $c $c $c box p p p
fix_modify  AtC mesh create 6 $c $c box p p p
fix_modify  AtC mesh create 6 6 $c box p p p
fix_modify  AtC mesh create 6 6 6 box p p p
 ATC: created uniform mesh with 343 nodes, 216 unique nodes, and 216 elements
fix_modify  AtC  fields none
fix_modify  AtC  fields add displacement
fix_modify  AtC  fields add internal_energy stress cauchy_born_energy cauchy_born_stress
fix_modify  AtC  gradients add displacement
fix_modify  AtC set reference_potential_energy 0.
fix_modify  AtC  output cb_volumetricFE 1 full_text tensor_components
 ATC: Warning : text output can create _LARGE_ files
 ATC: output custom names:

log  cb_volumetric.log
thermo 100
variable gamma equal 0.0
variable step  equal 0
thermo_style  custom step v_step pxx pyy pzz pxy pxz pyz v_gamma pe
timestep 0.0
min_modify      line quadratic
timestep 0.0
variable i loop 4
label loop_i
  print ">>> step $i"
>>> step 1
  minimize 1.e-20 1.e-20 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
 ATC: CB stiffness: 7.56717 Einstein freq: 0.355649
 ATC: computing bond matrix ...........done
Memory usage per processor = 23.7542 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 
       0            0 -4.8909542e-07 -4.8909515e-07 -4.8909708e-07 3.5104429e-13 -1.4141608e-12 -8.6196267e-13            0   -1743.9897 
       1            0 -4.8909445e-07 -4.8909445e-07 -4.8909627e-07 2.4570879e-13 -1.3724298e-12 -8.8539776e-13            0   -1743.9897 
Loop time of 0.0100521 on 4 procs for 1 steps with 864 atoms

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
         -1743.9896675      -1743.9896675      -1743.9896675
  Force two-norm initial, final = 4.7305e-13 3.32302e-13
  Force max component initial, final = 1.93665e-14 1.80689e-14
  Final line search alpha, max atom move = 1 1.80689e-14
  Iterations, force evaluations = 1 2

Pair  time (%) = 0.00801903 (79.7743)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.00164658 (16.3804)
Outpt time (%) = 0 (0)
Other time (%) = 0.000386536 (3.84531)

Nlocal:    216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    3672 ave 3672 max 3672 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    46224 ave 46224 max 46224 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  92448 ave 92448 max 92448 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 369792
Ave neighs/atom = 428
Neighbor list builds = 0
Dangerous builds = 0
  run  1
Setting up run ...
 ATC: computing bond matrix ...........done
Memory usage per processor = 23.0675 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 
       1            0 -4.8909426e-07 -4.890941e-07 -4.8909627e-07 1.0203176e-13 -1.3879622e-12 -8.8539776e-13            0   -1743.9897 
       2            0 -4.8909426e-07 -4.890941e-07 -4.8909627e-07 1.0203176e-13 -1.3879622e-12 -8.8539776e-13            0   -1743.9897 
Loop time of 0.520708 on 4 procs for 1 steps with 864 atoms

Pair  time (%) = 0.00271469 (0.521346)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.000540257 (0.103754)
Outpt time (%) = 0.00621074 (1.19275)
Other time (%) = 0.511243 (98.1822)

Nlocal:    216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    3672 ave 3672 max 3672 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    46224 ave 46289 max 46159 min
Histogram: 1 0 0 0 0 2 0 0 0 1
FullNghs:  92448 ave 92448 max 92448 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 369792
Ave neighs/atom = 428
Neighbor list builds = 0
Dangerous builds = 0
  variable step equal ${step}+1
  variable step equal 0+1
  change_box all x scale $s y scale $s z scale $s remap
  change_box all x scale 1.0049999999999998934 y scale $s z scale $s remap
  change_box all x scale 1.0049999999999998934 y scale 1.0049999999999998934 z scale $s remap
  change_box all x scale 1.0049999999999998934 y scale 1.0049999999999998934 z scale 1.0049999999999998934 remap
Changing box ...
  orthogonal box = (-0.0788434 0 0) to (31.6162 31.5374 31.5374)
  orthogonal box = (-0.0788434 -0.0788434 0) to (31.6162 31.6162 31.5374)
  orthogonal box = (-0.0788434 -0.0788434 -0.0788434) to (31.6162 31.6162 31.6162)
  variable gamma equal lx/$L-1.0
  variable gamma equal lx/31.537364922000001854-1.0
next i
jump in.cb_volumetric loop_i
  print ">>> step $i"
>>> step 2
  minimize 1.e-20 1.e-20 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
 ATC: computing bond matrix ...........done
Memory usage per processor = 23.7542 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 
       2            1   -429.84615   -429.84615   -429.84615 1.6244616e-13 -2.4910642e-13 -7.3535979e-13        0.005   -1742.4738 
       4            1   -429.84615   -429.84615   -429.84615 -1.2399576e-13 -9.5902644e-13 -1.3896357e-12        0.005   -1742.4738 
Loop time of 0.0167022 on 4 procs for 2 steps with 864 atoms

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
        -1742.47382006     -1742.47382006     -1742.47382006
  Force two-norm initial, final = 5.8003e-13 4.02116e-13
  Force max component initial, final = 2.59532e-14 1.42178e-14
  Final line search alpha, max atom move = 1 1.42178e-14
  Iterations, force evaluations = 2 4

Pair  time (%) = 0.0132995 (79.6271)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.00293624 (17.58)
Outpt time (%) = 0 (0)
Other time (%) = 0.000466466 (2.79285)

Nlocal:    216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    3672 ave 3672 max 3672 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    46224 ave 46281 max 46167 min
Histogram: 1 0 0 0 0 2 0 0 0 1
FullNghs:  92448 ave 92448 max 92448 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 369792
Ave neighs/atom = 428
Neighbor list builds = 0
Dangerous builds = 0
  run  1
Setting up run ...
 ATC: computing bond matrix ...........done
Memory usage per processor = 23.0675 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 
       4            1   -429.84615   -429.84615   -429.84615 -9.7213572e-14 -9.5902644e-13 -1.3896357e-12        0.005   -1742.4738 
       5            1   -429.84615   -429.84615   -429.84615 -9.7213572e-14 -9.5902644e-13 -1.3896357e-12        0.005   -1742.4738 
Loop time of 0.573199 on 4 procs for 1 steps with 864 atoms

Pair  time (%) = 0.00276071 (0.481632)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.00054127 (0.0944296)
Outpt time (%) = 0.010821 (1.88783)
Other time (%) = 0.559076 (97.5361)

Nlocal:    216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    3672 ave 3672 max 3672 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    46224 ave 46339 max 46109 min
Histogram: 1 0 0 0 0 2 0 0 0 1
FullNghs:  92448 ave 92448 max 92448 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 369792
Ave neighs/atom = 428
Neighbor list builds = 0
Dangerous builds = 0
  variable step equal ${step}+1
  variable step equal 1+1
  change_box all x scale $s y scale $s z scale $s remap
  change_box all x scale 1.0049999999999998934 y scale $s z scale $s remap
  change_box all x scale 1.0049999999999998934 y scale 1.0049999999999998934 z scale $s remap
  change_box all x scale 1.0049999999999998934 y scale 1.0049999999999998934 z scale 1.0049999999999998934 remap
Changing box ...
  orthogonal box = (-0.158081 -0.0788434 -0.0788434) to (31.6954 31.6162 31.6162)
  orthogonal box = (-0.158081 -0.158081 -0.0788434) to (31.6954 31.6954 31.6162)
  orthogonal box = (-0.158081 -0.158081 -0.158081) to (31.6954 31.6954 31.6954)
  variable gamma equal lx/$L-1.0
  variable gamma equal lx/31.537364922000001854-1.0
next i
jump in.cb_volumetric loop_i
  print ">>> step $i"
>>> step 3
  minimize 1.e-20 1.e-20 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
 ATC: computing bond matrix ...........done
Memory usage per processor = 23.7542 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 
       5            2    -778.0092    -778.0092    -778.0092 7.4220526e-13 1.122178e-12 -9.6027588e-13     0.010025   -1730.6001 
       6            2    -778.0092    -778.0092    -778.0092 2.027045e-13 5.1825031e-13 -9.2993731e-13     0.010025   -1730.6001 
Loop time of 0.00808871 on 4 procs for 1 steps with 864 atoms

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
        -1730.60014837     -1730.60014837     -1730.60014837
  Force two-norm initial, final = 8.6018e-13 3.15291e-13
  Force max component initial, final = 4.77673e-14 1.4759e-14
  Final line search alpha, max atom move = 1 1.4759e-14
  Iterations, force evaluations = 1 2

Pair  time (%) = 0.00653529 (80.7952)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.00122219 (15.1099)
Outpt time (%) = 0 (0)
Other time (%) = 0.000331223 (4.09488)

Nlocal:    216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    3672 ave 3672 max 3672 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    46224 ave 46339 max 46109 min
Histogram: 1 0 0 0 0 2 0 0 0 1
FullNghs:  92448 ave 92448 max 92448 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 369792
Ave neighs/atom = 428
Neighbor list builds = 0
Dangerous builds = 0
  run  1
Setting up run ...
 ATC: computing bond matrix ...........done
Memory usage per processor = 23.0675 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 
       6            2    -778.0092    -778.0092    -778.0092 2.7752314e-13 5.1825031e-13 -9.2993731e-13     0.010025   -1730.6001 
       7            2    -778.0092    -778.0092    -778.0092 2.7752314e-13 5.1825031e-13 -9.2993731e-13     0.010025   -1730.6001 
Loop time of 0.585298 on 4 procs for 1 steps with 864 atoms

Pair  time (%) = 0.00227147 (0.388089)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.000468075 (0.0799722)
Outpt time (%) = 0.013064 (2.23203)
Other time (%) = 0.569494 (97.2999)

Nlocal:    216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    3672 ave 3672 max 3672 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    46224 ave 46348 max 46100 min
Histogram: 1 0 0 0 0 2 0 0 0 1
FullNghs:  92448 ave 92448 max 92448 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 369792
Ave neighs/atom = 428
Neighbor list builds = 0
Dangerous builds = 0
  variable step equal ${step}+1
  variable step equal 2+1
  change_box all x scale $s y scale $s z scale $s remap
  change_box all x scale 1.0049999999999998934 y scale $s z scale $s remap
  change_box all x scale 1.0049999999999998934 y scale 1.0049999999999998934 z scale $s remap
  change_box all x scale 1.0049999999999998934 y scale 1.0049999999999998934 z scale 1.0049999999999998934 remap
Changing box ...
  orthogonal box = (-0.237715 -0.158081 -0.158081) to (31.7751 31.6954 31.6954)
  orthogonal box = (-0.237715 -0.237715 -0.158081) to (31.7751 31.7751 31.6954)
  orthogonal box = (-0.237715 -0.237715 -0.237715) to (31.7751 31.7751 31.7751)
  variable gamma equal lx/$L-1.0
  variable gamma equal lx/31.537364922000001854-1.0
next i
jump in.cb_volumetric loop_i
  print ">>> step $i"
>>> step 4
  minimize 1.e-20 1.e-20 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
 ATC: computing bond matrix ..........done
Memory usage per processor = 23.7542 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 
       7            3   -1113.9681   -1113.9681   -1113.9681 -7.697124e-13 -4.3806097e-13 1.4128091e-12  0.015075125   -1723.8495 
       8            3   -1113.9681   -1113.9681   -1113.9681 6.6266201e-13 4.7186976e-13 2.719048e-12  0.015075125   -1723.8495 
Loop time of 0.00838876 on 4 procs for 1 steps with 864 atoms

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
        -1723.84952404     -1723.84952404     -1723.84952404
  Force two-norm initial, final = 8.94607e-13 5.41927e-13
  Force max component initial, final = 4.1616e-14 2.31482e-14
  Final line search alpha, max atom move = 1 2.31482e-14
  Iterations, force evaluations = 1 2

Pair  time (%) = 0.00647986 (77.2446)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.00152111 (18.1327)
Outpt time (%) = 0 (0)
Other time (%) = 0.000387788 (4.62271)

Nlocal:    216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    3672 ave 3672 max 3672 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    41040 ave 41099 max 40981 min
Histogram: 1 0 0 0 0 2 0 0 0 1
FullNghs:  82080 ave 82080 max 82080 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328320
Ave neighs/atom = 380
Neighbor list builds = 0
Dangerous builds = 0
  run  1
Setting up run ...
 ATC: computing bond matrix ..........done
Memory usage per processor = 23.0675 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 
       8            3   -1113.9681   -1113.9681   -1113.9681 6.4417311e-13 5.3127209e-13 2.719048e-12  0.015075125   -1723.8495 
       9            3   -1113.9681   -1113.9681   -1113.9681 6.4417311e-13 5.3127209e-13 2.719048e-12  0.015075125   -1723.8495 
Loop time of 0.51158 on 4 procs for 1 steps with 864 atoms

Pair  time (%) = 0.00222653 (0.435227)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.00049293 (0.0963546)
Outpt time (%) = 0.0116853 (2.28416)
Other time (%) = 0.497175 (97.1843)

Nlocal:    216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    3672 ave 3672 max 3672 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    41040 ave 41313 max 40767 min
Histogram: 1 0 0 0 0 2 0 0 0 1
FullNghs:  82080 ave 82080 max 82080 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328320
Ave neighs/atom = 380
Neighbor list builds = 0
Dangerous builds = 0
  variable step equal ${step}+1
  variable step equal 3+1
  change_box all x scale $s y scale $s z scale $s remap
  change_box all x scale 1.0049999999999998934 y scale $s z scale $s remap
  change_box all x scale 1.0049999999999998934 y scale 1.0049999999999998934 z scale $s remap
  change_box all x scale 1.0049999999999998934 y scale 1.0049999999999998934 z scale 1.0049999999999998934 remap
Changing box ...
  orthogonal box = (-0.317747 -0.237715 -0.237715) to (31.8551 31.7751 31.7751)
  orthogonal box = (-0.317747 -0.317747 -0.237715) to (31.8551 31.8551 31.7751)
  orthogonal box = (-0.317747 -0.317747 -0.317747) to (31.8551 31.8551 31.8551)
  variable gamma equal lx/$L-1.0
  variable gamma equal lx/31.537364922000001854-1.0
next i
jump in.cb_volumetric loop_i
