LAMMPS (30 Aug 2013)
units     	real
atom_style full
########### BEGIN PARAMETERS ####################################
variable 	T equal 115.607
print 	"reference temperature $T [K]"
reference temperature 115.60699999999999932 [K]
variable  a equal 5.719025032
variable  i equal 1
variable  s equal 100
variable dt equal 4.0
##############  END PARAMETERS #################################
dimension 	3
boundary  	f p p
pair_style  	lj/cut 13.0
lattice   	sc  $a
lattice   	sc  5.7190250320000002304
Lattice spacing in x,y,z = 5.71903 5.71903 5.71903
region    	BOX     block  0 12 0 4 0 4
read_data	velocities.init
Scanning data file ...
Reading data file ...
  orthogonal box = (0 0 0) to (68.6283 22.8761 22.8761)
  4 by 1 by 1 MPI processor grid
  192 atoms
  192 velocities
Finding 1-2 1-3 1-4 neighbors ...
  0 = max # of 1-2 neighbors
  0 = max # of 1-3 neighbors
  0 = max # of 1-4 neighbors
  1 = max # of special neighbors
mass    	* 39.948
pair_coeff * * 0.2381 3.405
set group all charge 0.1
Setting atom values ...
  192 settings made for charge
dielectric 80.0
timestep  	${dt}
timestep  	4
neigh_modify every $i check no
neigh_modify every 1 check no
thermo    	$s
thermo    	100
# ------------- Equilibration and thermalisation ----------------
fix WALL all wall/reflect xlo EDGE xhi EDGE
fix 		NVT all nvt temp $T $T 10 drag 0.2
fix 		NVT all nvt temp 115.60699999999999932 $T 10 drag 0.2
fix 		NVT all nvt temp 115.60699999999999932 115.60699999999999932 10 drag 0.2
thermo_style 	custom step temp press etotal pe
#run 		400
unfix 		NVT
# ------------- Post processing ---------------------------------
fix        PP  all atc field
ATC: constructing shape function field estimate
 ATC: version 2.0
 ATC: peratom PE compute created with ID: 3
fix_modify PP  fields add mass_density charge_density electric_potential velocity
#fix_modify PP  mesh create 50 1 1 BOX f p p
fix_modify PP  mesh create 25 1 1 BOX f p p
 ATC: created uniform mesh with 104 nodes, 26 unique nodes, and 25 elements
#fix_modify PP  mesh create 6 1 1 BOX f p p
fix_modify PP  atom_element_map eulerian $i
fix_modify PP  atom_element_map eulerian 1
# ------------- Coupling ----------------------------------------
fix        AtC all atc species_electrostatic     Ar_species.mat
ATC: constructing electrostatic species coupling with parameter file Ar_species.mat
 ATC: version 2.0
 ATC: peratom PE compute created with ID: 3
 ATC: 1 materials defined from Ar_species.mat
 ATC: creating fem_efield extrinsic model
 ATC: 1 materials defined from Ar_species.mat
fix_modify AtC add_species ALL group all
fix_modify AtC internal_quadrature off
fix_modify AtC mesh create 6 1 1 BOX f p p
 ATC: created uniform mesh with 28 nodes, 7 unique nodes, and 6 elements
fix_modify AtC atom_element_map eulerian $i
fix_modify AtC atom_element_map eulerian 1
fix_modify AtC extrinsic short_range off
fix_modify AtC mesh create_nodeset rbc 12. 12. -INF INF -INF INF
 ATC: created nodeset rbc with 1 nodes
fix_modify AtC mesh create_nodeset lbc  0.  0. -INF INF -INF INF
 ATC: created nodeset lbc with 1 nodes
# ------------- run ---------------------------------------------
thermo_style    custom step cpu etotal ke
fix_modify AtC output liquid_electrostaticFE $s full_text # binary
fix_modify AtC output liquid_electrostaticFE 100 full_text 
 ATC: Warning : text output can create _LARGE_ files
 ATC: output custom names:
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationALL
species_concentration : species_concentrationALL

fix_modify PP  output liquid_electrostaticPP $s full_text
fix_modify PP  output liquid_electrostaticPP 100 full_text
 ATC: Warning : text output can create _LARGE_ files
 ATC: output custom names:

log liquid_electrostatic.log
fix_modify AtC  fix electric_potential lbc linear 0 0 0 0 0 0 0
 ATC: created function : 0 + 0(x-0)+0(y-0)+0(z-0)
run 800
Setting up run ...
 ATC: WARNING: material: [ar] cannot find mass_density
 ATC: WARNING: physics model: [species], material: [ar] does not provide all interfaces for <mass_density> physics and will be treated as null 
 ATC: WARNING: all initial conditions for mass_density have not been defined and the undefined are assumed zero
 ATC: WARNING: all initial conditions for charge_density have not been defined and the undefined are assumed zero
 ATC: WARNING: all initial conditions for species_concentration have not been defined and the undefined are assumed zero
 ATC: WARNING: all initial conditions for electric_potential have not been defined and the undefined are assumed zero
 ATC: WARNING: material: [ar] cannot find mass_density
 ATC: WARNING: physics model: [species electrostatic], material: [ar] does not provide all interfaces for <mass_density> physics and will be treated as null 
Memory usage per processor = 63.7188 Mbytes
Step CPU TotEng KinEng 
       0            0    35.202587    65.819079 
     100   0.13389993    35.132776    72.573174 
     200   0.25630498    37.926061    85.105883 
     300   0.37974381    43.306749     97.61592 
     400   0.50396085    50.460579    107.44276 
     500   0.62712884    58.987352    111.76417 
     600   0.75213289    68.996097    125.58655 
     700   0.87788391    79.481129    137.54934 
     800     1.009974    89.704034    154.18784 
Loop time of 1.01001 on 4 procs for 800 steps with 192 atoms

Pair  time (%) = 0.0733553 (7.26285)
Bond  time (%) = 0.000121653 (0.0120448)
Neigh time (%) = 0.0668846 (6.62219)
Comm  time (%) = 0.0512613 (5.07534)
Outpt time (%) = 0.00374603 (0.370892)
Other time (%) = 0.814638 (80.6567)

Nlocal:    48 ave 73 max 35 min
Histogram: 1 1 1 0 0 0 0 0 0 1
Nghost:    505 ave 641 max 343 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Neighs:    1650.75 ave 2905 max 855 min
Histogram: 1 0 2 0 0 0 0 0 0 1
FullNghs:  3301.5 ave 5798 max 1724 min
Histogram: 1 0 2 0 0 0 0 0 0 1

Total # of neighbors = 13206
Ave neighs/atom = 68.7812
Ave special neighs/atom = 0
Neighbor list builds = 80
Dangerous builds = 0
