LAMMPS (7 Aug 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93)
  using 1 OpenMP thread(s) per MPI task
# Steinhardt-Nelson bond orientational order parameters for FCC

variable  	rcut equal 3.0

boundary	p p p

atom_style	atomic
neighbor	0.3 bin
neigh_modify	delay 5

# create geometry

lattice		fcc 1.0
Lattice spacing in x,y,z = 1.5874 1.5874 1.5874
region		box block 0 3 0 3 0 3
create_box	1 box
Created orthogonal box = (0 0 0) to (4.7622 4.7622 4.7622)
  1 by 2 by 2 MPI processor grid
create_atoms	1 box
Created 108 atoms
  create_atoms CPU = 0.000549078 secs

mass		1 1.0

# LJ potentials

pair_style	lj/cut ${rcut}
pair_style	lj/cut 3
pair_coeff	* * 1.0 1.0 ${rcut}
pair_coeff	* * 1.0 1.0 3

# 12 neighbors, perfect crystal

compute 	qlwlhat all orientorder/atom wl/hat yes
compute 	avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5]
compute 	avwlhat all reduce ave c_qlwlhat[6] c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10]

thermo_style    custom step temp epair etotal c_avql[*] c_avwlhat[*]

run		0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:52)
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 3.3
  ghost atom cutoff = 3.3
  binsize = 1.65, bins = 3 3 3
  2 neighbor lists, perpetual/occasional/extra = 1 1 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) compute orientorder/atom, occasional
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.737 | 3.737 | 3.737 Mbytes
Step Temp E_pair TotEng c_avql[1] c_avql[2] c_avql[3] c_avql[4] c_avql[5] c_avwlhat[1] c_avwlhat[2] c_avwlhat[3] c_avwlhat[4] c_avwlhat[5] 
       0            0   -8.1295091   -8.1295091   0.19094065   0.57452426   0.40391456  0.012857043   0.60008302  -0.15931737 -0.013160601  0.058454791 -0.090130212  0.087390889 
Loop time of 3.09944e-06 on 4 procs for 0 steps with 108 atoms

88.7% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 3.099e-06  |            |       |100.00

Nlocal:    27 ave 27 max 27 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    1053 ave 1053 max 1053 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    1890 ave 1890 max 1890 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  3780 ave 3780 max 3780 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 15120
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0

# check Q_l values

print " "
 
print "*******************************************************************"
*******************************************************************
print " "
 
print "Comparison with reference values of Q_l "
Comparison with reference values of Q_l 
print "   [Table I in W. Mickel, S. C. Kapfer,"
   [Table I in W. Mickel, S. C. Kapfer,
print "   G. E. Schroeder-Turkand, K. Mecke, "
   G. E. Schroeder-Turkand, K. Mecke, 
print "   J. Chem. Phys. 138, 044501 (2013).]"
   J. Chem. Phys. 138, 044501 (2013).]
print " "
 

variable 	q4ref equal 0.190
variable 	q6ref equal 0.575
variable 	q8ref equal 0.404
variable 	q10ref equal 0.013
variable 	q12ref equal 0.600

variable 	q4 equal c_avql[1]
variable 	q6 equal c_avql[2]
variable 	q8 equal c_avql[3]
variable 	q10 equal c_avql[4]
variable 	q12 equal c_avql[5]

print "q4     = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)"
q4     =   0.190941 delta =     0.0009
print "q6     = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)"
q6     =   0.574524 delta =    -0.0005
print "q8     = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)"
q8     =   0.403915 delta =    -0.0001
print "q10    = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)"
q10    =   0.012857 delta =    -0.0001
print "q12    = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)"
q12    =   0.600083 delta =     0.0001

# check W_l_hat values

print " "
 
print "Comparison with reference values of W_l_hat"
Comparison with reference values of W_l_hat
print "   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, "
   [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, 
print "   Phys. Rev. B 28, 784 (1983).]"
   Phys. Rev. B 28, 784 (1983).]
print " "
 

variable 	w4hatref equal -0.159316
variable 	w6hatref equal -0.013161
variable 	w8hatref equal 0.058454
variable 	w10hatref equal -0.090128

variable 	w4hat equal c_avwlhat[1]
variable 	w6hat equal c_avwlhat[2]
variable 	w8hat equal c_avwlhat[3]
variable 	w10hat equal c_avwlhat[4]

print "w4hat  = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)"
w4hat  =  -0.159317 delta =  -0.000001
print "w6hat  = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)"
w6hat  =  -0.013161 delta =   0.000000
print "w8hat  = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)"
w8hat  =   0.058455 delta =   0.000001
print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)"
w10hat =  -0.090130 delta =  -0.000002
print " "
 
print "*******************************************************************"
*******************************************************************
print " "
 
Total wall time: 0:00:00
