Starting serial execution
parse_MGupta_params> Gupta system with   3 species.
parse_MGupta_params> Atom count for each species:
     8     4     7 
parse_MGupta_params> SPEC_I, SPEC_J, A, P, Q, XI, R0:
   1   1  8.550000E-2  1.096000E+1  2.278000E+0  1.224000E+0  2.556200E+0
   1   2  9.800000E-2  1.070000E+1  2.805000E+0  1.227400E+0  2.722400E+0
   1   3  1.539000E-1  1.105000E+1  3.047500E+0  1.560500E+0  2.556200E+0
   2   2  1.028000E-1  1.092800E+1  3.139000E+0  1.178000E+0  2.888500E+0
   2   3  1.490000E-1  1.049400E+1  3.607000E+0  1.487400E+0  2.886400E+0
   3   3  2.061000E-1  1.022900E+1  4.036000E+0  1.790000E+0  2.884300E+0
io1> Initial coordinates:
 LA        1.5298761614       -0.1063839667        0.4042227295
 LA        0.8611668134       -1.3338924837       -0.8180240795
 LA       -0.9706275251       -0.8823088762       -0.7932907831
 LA       -0.1014536375       -0.5695554688       -1.3196167937
 LA       -1.1657678461        0.3747758140       -1.2060010819
 LA        1.1203687961       -0.1482252613        0.6681481551
 LA        0.9346791212        1.6281947324        1.4883186398
 LA       -0.5188955787        0.3461873682        0.5221095394
 LA        0.6381697964       -0.5488346779        0.9610920188
 LA       -0.1201723398        1.4577291701        0.4475493341
 LA       -0.3544867204       -0.3744824447        0.7211567740
 LA       -1.5365620107       -1.3726899172       -0.0322714655
 LA        0.9463111565        0.9575642751       -1.2074949994
 LA        0.5256368943       -0.2971686424       -1.0513926829
 LA        0.8537325915       -0.8016336615        0.5178062455
 LA        0.1265698204        0.7062906901        1.6445454165
 LA       -0.1652741088       -0.4333330577        1.3970517994
 LA       -0.8486057482        1.5738861259       -0.8104609452
 LA       -0.5980070851       -1.4781685738        0.4886066662
  19 LJ atoms
io1> Container radius=        5.0000000000
In run   1 BH perturbation step range and angular threshold fixed at       1.4500      0.0000
Temperature will be adjusted for acceptance ratio       0.5000 initial value=      0.1000
Configuration will be reset to quench geometry
Sampling using Boltzmann weights
Nocedal LBFGS minimisation
Number of updates before reset in LBFGS=     4
Maximum LBFGS step size=        0.4000000000
Guess for initial diagonal elements in LBFGS=  0.1000    
Sloppy quench tolerance for RMS gradient     0.2000000000E-02
Final  quench tolerance for RMS gradient     0.1000000000E-04
Energy difference criterion for minima=        0.0000100000
Maximum number of iterations: sloppy quenches  1000 final quenches  1000
Run   1:    100000 steps with temperature scaled by  0.10000000E+01
Maximum allowed energy rise during a minimisation=    0.1000000000E-09
Target energies:       -56.4624400000 
io1> GMIN will stop on finding a minimum within     0.1000000000E-04 of a target
mc> Calculating initial energy
mc calling initial quench
 Qu          0 E=    -54.7079694733045     steps=   46 RMS= 0.19976E-02 Markov E=    -54.7079694733045     t=        0.0
 mc> Starting run of     100000 BH steps
 mc> Temperature will be multiplied by      1.00000000 at every step
 Qu          1 E=    -55.6744265071376     steps=   83 RMS= 0.12815E-02 Markov E=    -54.7079694733045     t=        0.0
QALCS> Initial E=       -55.6744265071 t=         0.0
scan_nbrhd> Try    1 :   10 <->   13 => dE=   -0.3070721940
scan_nbrhd> Try    1 :    3 <->   16 => dE=   -0.0026688406
scan_nbrhd> Try    1 :    5 <->   19 => dE=   -0.0556704592
scan_nbrhd> Try   22 :   11 <->   17 => dE=   -0.0251367968
scan_nbrhd> Try    1 :    8 <->    3 => dE=   -0.0008730351
scan_nbrhd> Try    1 :   19 <->   11 => dE=   -0.0197622632
scan_nbrhd> Try   20 :   17 <->    8 => dE=   -0.0234889601
scan_nbrhd> Try    1 :   11 <->   19 => dE=   -0.0177714764
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.1268705325 after        88 quenches t=         0.0
QALCS> Swap-sequence length:     8 Hamming distance:     7
QALCS_surf> Initial E=       -56.1268705325 t=         0.0
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.37858  2.60807  2.94814
gen_sites> Generated   7 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   7 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.1268705325 after         0 quenches, t=         0.0
QALCS> Final E=       -56.1268705325 t=         0.0
 Qu         90 E=    -55.4203271380203     steps=  106 RMS= 0.17733E-02 Markov E=    -56.1268705325265     t=        0.0
QALCS> Initial E=       -55.4203271380 t=         0.0
scan_nbrhd> Try    1 :   19 <->   17 => dE=   -0.0722332220
scan_nbrhd> Try    1 :    1 <->   14 => dE=   -0.0959272890
scan_nbrhd> Try    1 :    6 <->   19 => dE=   -0.0144911931
scan_nbrhd> Try    1 :    7 <->   10 => dE=   -0.0272102218
scan_nbrhd> Try    7 :   19 <->   15 => dE=   -0.0636462038
scan_nbrhd> Try    1 :   14 <->    1 => dE=   -0.0570941867
scan_nbrhd> Try    1 :    3 <->    5 => dE=   -0.0115335285
scan_nbrhd> Try    1 :    2 <->   19 => dE=   -0.0173824529
scan_nbrhd> Try    1 :   15 <->    6 => dE=   -0.0472488434
scan_nbrhd> Try    1 :   17 <->   11 => dE=   -0.0076499273
scan_nbrhd> Try   14 :   10 <->   14 => dE=   -0.2496847008
scan_nbrhd> Try    1 :   14 <->   10 => dE=   -0.0548910192
scan_nbrhd> Try    1 :    5 <->    3 => dE=   -0.0074603992
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.1467803258 after        72 quenches t=         0.0
QALCS> Swap-sequence length:    13 Hamming distance:     4
QALCS_surf> Initial E=       -56.1467803258 t=         0.0
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.38020  2.61911  2.89276
gen_sites> Generated   1 v-site(s) of weight  5
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.3841684556 for A,V=   19   1
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.34183  2.62071  2.84032
gen_sites> Generated   6 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   6 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.3841684556 after         1 quenches, t=         0.0
scan_nbrhd> Try    1 :    3 <->    5 => dE=   -0.0001921792
scan_nbrhd> Try    2 :   19 <->    7 => dE=   -0.0209355916
scan_nbrhd> Try    1 :    1 <->   15 => dE=   -0.0245744803
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4298707066 after        44 quenches t=         0.0
QALCS> Swap-sequence length:     3 Hamming distance:     6
QALCS_surf> Initial E=       -56.4298707066 t=         0.0
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35697  2.61163  2.84158
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4298707066 after         0 quenches, t=         0.0
QALCS> Final E=       -56.4298707066 t=         0.0
 Qu        208 E=    -55.1532992252229     steps=   74 RMS= 0.18219E-02 Markov E=    -56.4298707066368     t=        0.0
QALCS> Initial E=       -55.1532992252 t=         0.0
scan_nbrhd> Try    1 :   15 <->    1 => dE=   -0.0148732565
scan_nbrhd> Try    2 :    1 <->   14 => dE=   -0.0785399306
scan_nbrhd> Try    1 :    7 <->   18 => dE=   -0.1107730790
scan_nbrhd> Try    2 :    6 <->    2 => dE=   -0.0274701595
scan_nbrhd> Try    1 :    2 <->   19 => dE=   -0.0063455306
scan_nbrhd> Try    1 :   11 <->    2 => dE=   -0.0558686392
scan_nbrhd> Try    2 :   13 <->    1 => dE=   -0.0929178362
scan_nbrhd> Try    1 :   10 <->   13 => dE=   -0.0040299664
scan_nbrhd> Try   12 :    9 <->   10 => dE=   -0.0025896198
scan_nbrhd> Try    5 :   13 <->   17 => dE=   -0.2271130774
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.7738203203 after        68 quenches t=         0.1
QALCS> Swap-sequence length:    10 Hamming distance:    13
QALCS_surf> Initial E=       -55.7738203203 t=         0.1
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.44193  2.60052  2.92474
gen_sites> Generated   2 v-site(s) of weight  4
QALCS_surf>   3 atom(s) and   2 v-site(s) => NAVPAIRS=      6
QALCS_surf> New E_BEST=       -55.7928225253 for A,V=    2   1
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.45710  2.59791  2.90143
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   3 atom(s) and   1 v-site(s) => NAVPAIRS=      3
QALCS_surf> Refined E=       -55.7928225253 after         9 quenches, t=         0.1
scan_nbrhd> Try   19 :    8 <->    6 => dE=   -0.0028486682
scan_nbrhd> Try   37 :    2 <->   12 => dE=   -0.0728303343
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8685015279 after        96 quenches t=         0.1
QALCS> Swap-sequence length:     2 Hamming distance:     4
QALCS_surf> Initial E=       -55.8685015279 t=         0.1
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.45101  2.59759  2.91578
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   3 atom(s) and   1 v-site(s) => NAVPAIRS=      3
QALCS_surf> Refined E=       -55.8685015279 after         3 quenches, t=         0.1
QALCS> Final E=       -55.8685015279 t=         0.1
 Qu        385 E=    -54.3816210235932     steps=  131 RMS= 0.15473E-02 Markov E=    -56.4298707066368     t=        0.1
QALCS> Initial E=       -54.3816210236 t=         0.1
scan_nbrhd> Try    1 :    2 <->    9 => dE=   -0.7151894422
scan_nbrhd> Try    1 :   17 <->   11 => dE=   -0.0726480420
scan_nbrhd> Try    1 :   19 <->    3 => dE=   -0.0601162762
scan_nbrhd> Try    1 :    4 <->   17 => dE=   -0.0168413214
scan_nbrhd> Try    3 :    3 <->    8 => dE=   -0.0089893370
scan_nbrhd> Try    4 :   17 <->    7 => dE=   -0.0287934882
scan_nbrhd> Try    1 :    8 <->    3 => dE=   -0.0037136722
scan_nbrhd> Try    2 :    7 <->    8 => dE=   -0.0056200278
scan_nbrhd> Try    3 :   18 <->   13 => dE=   -0.0057717639
scan_nbrhd> Try    7 :   12 <->    7 => dE=   -0.0263907717
scan_nbrhd> Try    2 :   13 <->    2 => dE=   -0.0361403962
scan_nbrhd> Try    1 :   16 <->   17 => dE=   -0.0672040277
scan_nbrhd> Try    1 :   11 <->   12 => dE=   -0.0695123663
scan_nbrhd> Try    1 :    7 <->   18 => dE=   -0.0416792916
scan_nbrhd> Try    1 :    3 <->   19 => dE=   -0.0322542157
scan_nbrhd> Try   24 :   14 <->    4 => dE=   -0.0736566104
scan_nbrhd> Try    1 :   17 <->   15 => dE=   -0.0423497618
scan_nbrhd> Try    1 :    5 <->   13 => dE=   -0.0613173559
scan_nbrhd> Try    1 :   19 <->   11 => dE=   -0.0271344772
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.7769436689 after        97 quenches t=         0.1
QALCS> Swap-sequence length:    19 Hamming distance:    11
QALCS_surf> Initial E=       -55.7769436689 t=         0.1
build_nnlists> MIN and AVE NN-counts:  4  6.316
build_nnlists> MIN, AVE, MAX NN-distances:   2.45296  2.58699  2.84371
gen_sites> Generated   4 v-site(s) of weight  4
QALCS_surf>   5 atom(s) and   4 v-site(s) => NAVPAIRS=     20
QALCS_surf> New E_BEST=       -55.8042316594 for A,V=    9   3
build_nnlists> MIN and AVE NN-counts:  4  6.789
build_nnlists> MIN, AVE, MAX NN-distances:   2.45260  2.62575  2.96527
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   3 atom(s) and   1 v-site(s) => NAVPAIRS=      3
QALCS_surf> Refined E=       -55.8042316594 after        23 quenches, t=         0.1
scan_nbrhd> Try    1 :   18 <->    3 => dE=   -0.0371631481
scan_nbrhd> Try    1 :    8 <->   16 => dE=   -0.0566688920
scan_nbrhd> Try    1 :   10 <->   18 => dE=   -0.0810945747
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.9791582742 after        43 quenches t=         0.1
QALCS> Swap-sequence length:     3 Hamming distance:     5
QALCS_surf> Initial E=       -55.9791582742 t=         0.1
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.45717  2.62466  2.92002
gen_sites> Generated   7 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   7 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.9791582742 after         0 quenches, t=         0.1
QALCS> Final E=       -55.9791582742 t=         0.1
 Qu        549 E=    -54.8735969546983     steps=   69 RMS= 0.18588E-02 Markov E=    -56.4298707066368     t=        0.1
QALCS> Initial E=       -54.8735969547 t=         0.1
scan_nbrhd> Try    1 :   13 <->   10 => dE=   -0.1822852291
scan_nbrhd> Try    1 :   10 <->    8 => dE=   -0.0487876365
scan_nbrhd> Try    2 :    4 <->   10 => dE=   -0.0136057162
scan_nbrhd> Try    9 :   12 <->   14 => dE=   -0.0012011402
scan_nbrhd> Try    6 :    2 <->    5 => dE=   -0.0675513757
scan_nbrhd> Try   16 :   18 <->   17 => dE=   -0.0368351386
scan_nbrhd> Try    1 :    8 <->    7 => dE=   -0.0025655409
scan_nbrhd> Try    1 :    3 <->    8 => dE=   -0.0152870532
scan_nbrhd> Try    8 :   15 <->   12 => dE=   -0.0119798564
scan_nbrhd> Try    2 :   10 <->    4 => dE=   -0.0574559788
scan_nbrhd> Try    2 :    8 <->   10 => dE=   -0.0146823475
scan_nbrhd> Try    2 :    9 <->    8 => dE=   -0.0528836696
scan_nbrhd> Try   38 :   10 <->    1 => dE=   -0.0272081819
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.4059258193 after       129 quenches t=         0.1
QALCS> Swap-sequence length:    13 Hamming distance:    13
QALCS_surf> Initial E=       -55.4059258193 t=         0.1
build_nnlists> MIN and AVE NN-counts:  4  6.526
build_nnlists> MIN, AVE, MAX NN-distances:   2.44508  2.60607  2.78524
gen_sites> Generated   3 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   3 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.4059258193 after         0 quenches, t=         0.1
QALCS> Final E=       -55.4059258193 t=         0.1
 Qu        679 E=    -55.3955165981412     steps=  163 RMS= 0.18028E-02 Markov E=    -56.4298707066368     t=        0.1
QALCS> Initial E=       -55.3955165981 t=         0.1
scan_nbrhd> Try    1 :    7 <->    9 => dE=   -0.1223254602
scan_nbrhd> Try    1 :   16 <->    2 => dE=   -0.1052720751
scan_nbrhd> Try    1 :   11 <->   19 => dE=   -0.0548192975
scan_nbrhd> Try    2 :   10 <->   11 => dE=   -0.1021656571
scan_nbrhd> Try   13 :    6 <->   10 => dE=   -0.0000333790
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.7801324671 after        58 quenches t=         0.1
QALCS> Swap-sequence length:     5 Hamming distance:     7
QALCS_surf> Initial E=       -55.7801324671 t=         0.1
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.48194  2.61442  2.93647
gen_sites> Generated   4 v-site(s) of weight  4
QALCS_surf>   3 atom(s) and   4 v-site(s) => NAVPAIRS=     12
QALCS_surf> Refined E=       -55.7801324671 after        12 quenches, t=         0.1
QALCS> Final E=       -55.7801324671 t=         0.1
 Qu        750 E=    -54.8296065784610     steps=   88 RMS= 0.18472E-02 Markov E=    -56.4298707066368     t=        0.1
QALCS> Initial E=       -54.8296065785 t=         0.1
scan_nbrhd> Try    1 :   17 <->   16 => dE=   -0.3438809730
scan_nbrhd> Try    1 :   10 <->   15 => dE=   -0.2022247929
scan_nbrhd> Try    1 :   19 <->    7 => dE=   -0.0760512568
scan_nbrhd> Try    1 :    5 <->   18 => dE=   -0.0893627062
scan_nbrhd> Try    1 :    7 <->   13 => dE=   -0.0626768740
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.6038031814 after        45 quenches t=         0.2
QALCS> Swap-sequence length:     5 Hamming distance:     8
QALCS_surf> Initial E=       -55.6038031814 t=         0.2
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.42815  2.61544  2.82805
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   4 atom(s) and   1 v-site(s) => NAVPAIRS=      4
QALCS_surf> New E_BEST=       -55.8116763893 for A,V=   12   1
build_nnlists> MIN and AVE NN-counts:  4  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.45796  2.62752  2.91846
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   4 atom(s) and   1 v-site(s) => NAVPAIRS=      4
QALCS_surf> Refined E=       -55.8116763893 after         8 quenches, t=         0.2
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8116763893 after        40 quenches t=         0.2
QALCS> Swap-sequence length:     0 Hamming distance:     0
QALCS_surf> Initial E=       -55.8116763893 t=         0.2
build_nnlists> MIN and AVE NN-counts:  4  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.45796  2.62752  2.91846
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   4 atom(s) and   1 v-site(s) => NAVPAIRS=      4
QALCS_surf> Refined E=       -55.8116763893 after         4 quenches, t=         0.2
QALCS> Final E=       -55.8116763893 t=         0.2
 Qu        848 E=    -55.1892210331472     steps=  104 RMS= 0.11933E-02 Markov E=    -56.4298707066368     t=        0.2
QALCS> Initial E=       -55.1892210331 t=         0.2
scan_nbrhd> Try    1 :   16 <->    6 => dE=   -0.4325794442
scan_nbrhd> Try    1 :   14 <->   17 => dE=   -0.0702218863
scan_nbrhd> Try    1 :    1 <->    7 => dE=   -0.0160389234
scan_nbrhd> Try    1 :    9 <->   19 => dE=   -0.0543303423
scan_nbrhd> Try    1 :    2 <->   16 => dE=   -0.0319948991
scan_nbrhd> Try   19 :   15 <->    2 => dE=   -0.0372266031
scan_nbrhd> Try    1 :   12 <->    3 => dE=   -0.0092527424
scan_nbrhd> Try    4 :    4 <->   14 => dE=   -0.0082032468
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8490691209 after        69 quenches t=         0.2
QALCS> Swap-sequence length:     8 Hamming distance:    12
QALCS_surf> Initial E=       -55.8490691209 t=         0.2
build_nnlists> MIN and AVE NN-counts:  5  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.39998  2.61172  2.92602
gen_sites> Generated  10 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and  10 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.8490691209 after         0 quenches, t=         0.2
QALCS> Final E=       -55.8490691209 t=         0.2
 Qu        918 E=    -54.2983975015187     steps=   76 RMS= 0.15532E-02 Markov E=    -56.4298707066368     t=        0.2
QALCS> Initial E=       -54.2983975015 t=         0.2
scan_nbrhd> Try    1 :   16 <->    5 => dE=   -0.3012172086
scan_nbrhd> Try    1 :    2 <->   10 => dE=   -0.1805725845
scan_nbrhd> Try    3 :    8 <->   15 => dE=   -0.0899817263
scan_nbrhd> Try    4 :   19 <->    8 => dE=   -0.0037340355
scan_nbrhd> Try    1 :    8 <->    2 => dE=   -0.1053371211
scan_nbrhd> Try    2 :    6 <->   19 => dE=   -0.0501462468
scan_nbrhd> Try    6 :   11 <->    9 => dE=   -0.0176661161
scan_nbrhd> Try    8 :   17 <->   11 => dE=   -0.0168741965
scan_nbrhd> Try   31 :    9 <->    8 => dE=   -0.0660004437
scan_nbrhd> Try    1 :    5 <->   12 => dE=   -0.0009767872
scan_nbrhd> Try    1 :   12 <->   17 => dE=   -0.0573444954
scan_nbrhd> Try    1 :   17 <->    9 => dE=   -0.0561548316
scan_nbrhd> Try    7 :    3 <->    5 => dE=   -0.1327940749
scan_nbrhd> Try    5 :    5 <->   12 => dE=   -0.0199389520
scan_nbrhd> Try    1 :   12 <->    5 => dE=   -0.0157410717
scan_nbrhd> Try    9 :    8 <->    6 => dE=   -0.0795400625
scan_nbrhd> Try    8 :   13 <->    8 => dE=   -0.0204076712
scan_nbrhd> Try   17 :    6 <->   13 => dE=   -0.0169384000
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.5297635271 after       147 quenches t=         0.2
QALCS> Swap-sequence length:    18 Hamming distance:    13
QALCS_surf> Initial E=       -55.5297635271 t=         0.2
build_nnlists> MIN and AVE NN-counts:  4  6.368
build_nnlists> MIN, AVE, MAX NN-distances:   2.43511  2.59089  3.05974
gen_sites> Generated   2 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   2 v-site(s) => NAVPAIRS=      4
QALCS_surf> New E_BEST=       -55.6047359256 for A,V=   15   2
build_nnlists> MIN and AVE NN-counts:  4  6.368
build_nnlists> MIN, AVE, MAX NN-distances:   2.45821  2.58877  3.11584
gen_sites> Generated   4 v-site(s) of weight  4
QALCS_surf>   3 atom(s) and   4 v-site(s) => NAVPAIRS=     12
QALCS_surf> New E_BEST=       -55.6524633191 for A,V=    6   3
build_nnlists> MIN and AVE NN-counts:  4  6.368
build_nnlists> MIN, AVE, MAX NN-distances:   2.44292  2.58901  3.02290
gen_sites> Generated   2 v-site(s) of weight  4
QALCS_surf>   4 atom(s) and   2 v-site(s) => NAVPAIRS=      8
QALCS_surf> Refined E=       -55.6524633191 after        24 quenches, t=         0.2
scan_nbrhd> Try    2 :   10 <->    6 => dE=   -0.1237122723
scan_nbrhd> Try    1 :    9 <->    1 => dE=   -0.0082708440
scan_nbrhd> Try    3 :    2 <->   17 => dE=   -0.0035429504
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.7879893858 after        46 quenches t=         0.2
QALCS> Swap-sequence length:     3 Hamming distance:     6
QALCS_surf> Initial E=       -55.7879893858 t=         0.2
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.45631  2.59130  2.85931
gen_sites> Generated   3 v-site(s) of weight  4
QALCS_surf>   4 atom(s) and   3 v-site(s) => NAVPAIRS=     12
QALCS_surf> New E_BEST=       -55.8222300500 for A,V=   19   2
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.48255  2.58684  2.80315
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   1 v-site(s) => NAVPAIRS=      2
QALCS_surf> Refined E=       -55.8222300500 after        14 quenches, t=         0.2
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8222300500 after        40 quenches t=         0.2
QALCS> Swap-sequence length:     0 Hamming distance:     0
QALCS_surf> Initial E=       -55.8222300500 t=         0.2
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.48255  2.58684  2.80315
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   1 v-site(s) => NAVPAIRS=      2
QALCS_surf> Refined E=       -55.8222300500 after         2 quenches, t=         0.2
QALCS> Final E=       -55.8222300500 t=         0.2
 Qu       1192 E=    -55.3688333508226     steps=  129 RMS= 0.12714E-02 Markov E=    -56.4298707066368     t=        0.2
QALCS> Initial E=       -55.3688333508 t=         0.2
scan_nbrhd> Try    1 :    7 <->    3 => dE=   -0.0640160017
scan_nbrhd> Try    1 :    1 <->   10 => dE=   -0.0159588182
scan_nbrhd> Try    1 :    3 <->   16 => dE=   -0.0224036911
scan_nbrhd> Try    1 :   18 <->    3 => dE=   -0.0229905836
scan_nbrhd> Try    2 :   15 <->    1 => dE=   -0.1573742437
scan_nbrhd> Try    4 :   16 <->   12 => dE=   -0.0322316243
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.6838083135 after        50 quenches t=         0.2
QALCS> Swap-sequence length:     6 Hamming distance:     7
QALCS_surf> Initial E=       -55.6838083135 t=         0.2
build_nnlists> MIN and AVE NN-counts:  4  6.474
build_nnlists> MIN, AVE, MAX NN-distances:   2.39750  2.60786  3.03954
gen_sites> Generated   4 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   4 v-site(s) => NAVPAIRS=      8
QALCS_surf> New E_BEST=       -55.7082974186 for A,V=    1   1
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.39628  2.60242  3.05052
gen_sites> Generated   2 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   2 v-site(s) => NAVPAIRS=      4
QALCS_surf> Refined E=       -55.7082974186 after        12 quenches, t=         0.2
scan_nbrhd> Try    3 :   12 <->   16 => dE=   -0.0046356442
scan_nbrhd> Try    8 :   17 <->   15 => dE=   -0.0525226397
scan_nbrhd> Try    6 :    3 <->    2 => dE=   -0.0038206324
scan_nbrhd> Try    7 :    6 <->    7 => dE=   -0.0391589176
scan_nbrhd> Try    1 :    2 <->    6 => dE=   -0.0017000614
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8101353139 after        65 quenches t=         0.3
QALCS> Swap-sequence length:     5 Hamming distance:     7
QALCS_surf> Initial E=       -55.8101353139 t=         0.3
build_nnlists> MIN and AVE NN-counts:  4  6.526
build_nnlists> MIN, AVE, MAX NN-distances:   2.42608  2.61419  2.99345
gen_sites> Generated   2 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   2 v-site(s) => NAVPAIRS=      4
QALCS_surf> Refined E=       -55.8101353139 after         4 quenches, t=         0.3
QALCS> Final E=       -55.8101353139 t=         0.3
 Qu       1324 E=    -55.4612347880755     steps=   79 RMS= 0.17876E-02 Markov E=    -56.4298707066368     t=        0.3
QALCS> Initial E=       -55.4612347881 t=         0.3
scan_nbrhd> Try    1 :   11 <->   17 => dE=   -0.1394236274
scan_nbrhd> Try    1 :    6 <->    4 => dE=   -0.0742303787
scan_nbrhd> Try    1 :   10 <->    1 => dE=   -0.0974314349
scan_nbrhd> Try    2 :    1 <->    3 => dE=   -0.0680774846
scan_nbrhd> Try    1 :    3 <->   12 => dE=   -0.0064499469
scan_nbrhd> Try    8 :    4 <->    9 => dE=   -0.0000212851
scan_nbrhd> Try   16 :    7 <->   11 => dE=   -0.0329991356
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8798680813 after        70 quenches t=         0.3
QALCS> Swap-sequence length:     7 Hamming distance:     8
QALCS_surf> Initial E=       -55.8798680813 t=         0.3
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.42525  2.61707  3.02835
gen_sites> Generated  13 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and  13 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.8798680813 after         0 quenches, t=         0.3
QALCS> Final E=       -55.8798680813 t=         0.3
 Qu       1395 E=    -55.1370738021833     steps=  106 RMS= 0.19256E-02 Markov E=    -55.8798680812909     t=        0.3
QALCS> Initial E=       -55.1370738022 t=         0.3
scan_nbrhd> Try    1 :    9 <->   18 => dE=   -0.0900618125
scan_nbrhd> Try    1 :    5 <->    6 => dE=   -0.1110698222
scan_nbrhd> Try    2 :   17 <->    4 => dE=   -0.0097066278
scan_nbrhd> Try    3 :   15 <->    5 => dE=   -0.4233570200
scan_nbrhd> Try    1 :   14 <->    7 => dE=   -0.0731036555
scan_nbrhd> Try    1 :    8 <->    3 => dE=   -0.0142597311
scan_nbrhd> Try    4 :   12 <->    9 => dE=   -0.0089113335
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8675438048 after        53 quenches t=         0.3
QALCS> Swap-sequence length:     7 Hamming distance:    10
QALCS_surf> Initial E=       -55.8675438048 t=         0.3
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.46040  2.59905  2.85260
gen_sites> Generated   4 v-site(s) of weight  4
QALCS_surf>   4 atom(s) and   4 v-site(s) => NAVPAIRS=     16
QALCS_surf> New E_BEST=       -55.8789602459 for A,V=   11   1
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.46011  2.59402  2.85638
gen_sites> Generated   4 v-site(s) of weight  4
QALCS_surf>   4 atom(s) and   4 v-site(s) => NAVPAIRS=     16
QALCS_surf> Refined E=       -55.8789602459 after        32 quenches, t=         0.3
scan_nbrhd> Try    1 :    9 <->   12 => dE=   -0.0615066264
scan_nbrhd> Try    2 :    5 <->   14 => dE=   -0.0210488697
scan_nbrhd> Try    6 :    4 <->   15 => dE=   -0.0000154265
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.9615311684 after        49 quenches t=         0.3
QALCS> Swap-sequence length:     3 Hamming distance:     6
QALCS_surf> Initial E=       -55.9615311684 t=         0.3
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.47957  2.59516  2.86379
gen_sites> Generated   4 v-site(s) of weight  4
QALCS_surf>   4 atom(s) and   4 v-site(s) => NAVPAIRS=     16
QALCS_surf> Refined E=       -55.9615311684 after        16 quenches, t=         0.3
QALCS> Final E=       -55.9615311684 t=         0.3
 Qu       1546 E=    -55.0522964413202     steps=   70 RMS= 0.16854E-02 Markov E=    -55.9615311683911     t=        0.3
QALCS> Initial E=       -55.0522964413 t=         0.3
scan_nbrhd> Try    1 :    3 <->   17 => dE=   -0.4663878146
scan_nbrhd> Try    1 :   13 <->    5 => dE=   -0.1689485891
scan_nbrhd> Try    1 :   15 <->    1 => dE=   -0.0408818315
scan_nbrhd> Try    4 :   18 <->   13 => dE=   -0.0535489696
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.7820636461 after        47 quenches t=         0.3
QALCS> Swap-sequence length:     4 Hamming distance:     7
QALCS_surf> Initial E=       -55.7820636461 t=         0.3
build_nnlists> MIN and AVE NN-counts:  4  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.45165  2.62179  2.92544
gen_sites> Generated   6 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   6 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.7820636461 after         0 quenches, t=         0.3
QALCS> Final E=       -55.7820636461 t=         0.3
 Qu       1594 E=    -54.9247110616438     steps=  152 RMS= 0.18918E-02 Markov E=    -55.9615311683911     t=        0.3
QALCS> Initial E=       -54.9247110616 t=         0.3
scan_nbrhd> Try    1 :   14 <->    2 => dE=   -0.0619500084
scan_nbrhd> Try    1 :    6 <->   15 => dE=   -0.2993847634
scan_nbrhd> Try    1 :   13 <->   14 => dE=   -0.0076934120
scan_nbrhd> Try    4 :    1 <->    3 => dE=   -0.0669928164
scan_nbrhd> Try    4 :   14 <->    6 => dE=   -0.0728421383
scan_nbrhd> Try    2 :   10 <->   14 => dE=   -0.1712035348
scan_nbrhd> Try   10 :   11 <->    8 => dE=   -0.0148362939
scan_nbrhd> Try    1 :   15 <->    1 => dE=   -0.0175558001
scan_nbrhd> Try    2 :    7 <->   11 => dE=   -0.0218531602
scan_nbrhd> Try    1 :   12 <->   10 => dE=   -0.0108344984
scan_nbrhd> Try   25 :   10 <->   18 => dE=   -0.0396314532
scan_nbrhd> Try    1 :   16 <->   15 => dE=   -0.0305940601
scan_nbrhd> Try    1 :    1 <->    7 => dE=   -0.0827179018
scan_nbrhd> Try   31 :   19 <->   16 => dE=   -0.0877574910
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.9105583935 after       125 quenches t=         0.3
QALCS> Swap-sequence length:    14 Hamming distance:    13
QALCS_surf> Initial E=       -55.9105583935 t=         0.3
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.43381  2.60168  2.95942
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   1 v-site(s) => NAVPAIRS=      2
QALCS_surf> New E_BEST=       -55.9201270089 for A,V=    8   1
QALCS_surf> New E_BEST=       -56.1082770663 for A,V=   14   1
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.38507  2.60298  2.91880
gen_sites> Generated   5 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   5 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.1082770663 after         2 quenches, t=         0.3
scan_nbrhd> Try    1 :    7 <->   19 => dE=   -0.0039063407
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.1121834070 after        41 quenches t=         0.3
QALCS> Swap-sequence length:     1 Hamming distance:     2
QALCS_surf> Initial E=       -56.1121834070 t=         0.3
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.40161  2.60581  2.98955
gen_sites> Generated   1 v-site(s) of weight  6
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.3941944499 for A,V=    5   1
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.37625  2.61475  2.91713
gen_sites> Generated   2 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   2 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.3941944499 after         1 quenches, t=         0.3
scan_nbrhd> Try    1 :   19 <->    7 => dE=   -0.0292889224
scan_nbrhd> Try   25 :   14 <->    9 => dE=   -0.0187361145
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4422194869 after        66 quenches t=         0.3
QALCS> Swap-sequence length:     2 Hamming distance:     4
QALCS_surf> Initial E=       -56.4422194869 t=         0.3
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35899  2.61058  2.83355
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4422194869 after         0 quenches, t=         0.3
QALCS> Final E=       -56.4422194869 t=         0.3
 Qu       1830 E=    -54.3387337808079     steps=   68 RMS= 0.85603E-03 Markov E=    -56.4422194869082     t=        0.3
QALCS> Initial E=       -54.3387337808 t=         0.3
scan_nbrhd> Try    1 :    3 <->   12 => dE=   -0.2703879476
scan_nbrhd> Try    1 :    6 <->    4 => dE=   -0.1828593639
scan_nbrhd> Try    1 :   17 <->   10 => dE=   -0.1282997902
scan_nbrhd> Try    1 :    7 <->   14 => dE=   -0.0564318568
scan_nbrhd> Try    1 :   15 <->   19 => dE=   -0.0697818978
scan_nbrhd> Try    3 :   11 <->   13 => dE=   -0.0413563728
scan_nbrhd> Try    3 :   16 <->    1 => dE=   -0.0315743826
scan_nbrhd> Try    5 :   13 <->    3 => dE=   -0.0322353599
scan_nbrhd> Try    9 :   19 <->   13 => dE=   -0.0180166667
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.1696774192 after        65 quenches t=         0.3
QALCS> Swap-sequence length:     9 Hamming distance:    12
QALCS_surf> Initial E=       -55.1696774192 t=         0.3
build_nnlists> MIN and AVE NN-counts:  3  6.526
build_nnlists> MIN, AVE, MAX NN-distances:   2.44759  2.62577  2.86177
gen_sites> Generated   1 v-site(s) of weight  5
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -55.7416910882 for A,V=    5   1
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.44700  2.63951  2.88706
gen_sites> Generated   3 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   3 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.7416910882 after         1 quenches, t=         0.3
scan_nbrhd> Try    1 :    5 <->   19 => dE=   -0.0578428537
scan_nbrhd> Try    2 :    1 <->   15 => dE=   -0.0020998342
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8016337762 after        43 quenches t=         0.4
QALCS> Swap-sequence length:     2 Hamming distance:     4
QALCS_surf> Initial E=       -55.8016337762 t=         0.4
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.44395  2.63898  2.87356
gen_sites> Generated   4 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   4 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.8016337762 after         0 quenches, t=         0.4
QALCS> Final E=       -55.8016337762 t=         0.4
 Qu       1940 E=    -55.7041756504561     steps=  134 RMS= 0.18304E-02 Markov E=    -56.4422194869082     t=        0.4
QALCS> Initial E=       -55.7041756505 t=         0.4
scan_nbrhd> Try    1 :   13 <->    7 => dE=   -0.0833153280
scan_nbrhd> Try    1 :   10 <->   17 => dE=   -0.0029676943
scan_nbrhd> Try    4 :    2 <->   13 => dE=   -0.4989493179
scan_nbrhd> Try    1 :    3 <->   11 => dE=   -0.0465735010
scan_nbrhd> Try    1 :    7 <->    1 => dE=   -0.0065523984
scan_nbrhd> Try    1 :    4 <->   16 => dE=   -0.0627900993
scan_nbrhd> Try    2 :   13 <->    2 => dE=   -0.0058506255
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4111746149 after        51 quenches t=         0.4
QALCS> Swap-sequence length:     7 Hamming distance:     8
QALCS_surf> Initial E=       -56.4111746149 t=         0.4
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35613  2.61571  2.83206
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4111746149 after         0 quenches, t=         0.4
QALCS> Final E=       -56.4111746149 t=         0.4
 Qu       1992 E=    -55.4857248064509     steps=  120 RMS= 0.13236E-02 Markov E=    -56.4111746149094     t=        0.4
QALCS> Initial E=       -55.4857248065 t=         0.4
scan_nbrhd> Try    4 :   11 <->    3 => dE=   -0.0353836183
scan_nbrhd> Try    6 :    2 <->    4 => dE=   -0.0274254810
scan_nbrhd> Try    1 :   15 <->    2 => dE=   -0.1351663509
scan_nbrhd> Try    8 :    8 <->   10 => dE=   -0.0133518412
scan_nbrhd> Try   39 :   16 <->   10 => dE=   -0.1116447991
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8086968969 after        98 quenches t=         0.4
QALCS> Swap-sequence length:     5 Hamming distance:     8
QALCS_surf> Initial E=       -55.8086968969 t=         0.4
build_nnlists> MIN and AVE NN-counts:  4  6.579
build_nnlists> MIN, AVE, MAX NN-distances:   2.43899  2.61476  2.83742
gen_sites> Generated   7 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   7 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.8086968969 after         0 quenches, t=         0.4
QALCS> Final E=       -55.8086968969 t=         0.4
 Qu       2091 E=    -55.3486621794528     steps=  121 RMS= 0.18130E-02 Markov E=    -56.4111746149094     t=        0.4
QALCS> Initial E=       -55.3486621795 t=         0.4
scan_nbrhd> Try    1 :   12 <->   11 => dE=   -0.1640935731
scan_nbrhd> Try    1 :    4 <->    7 => dE=   -0.0746200952
scan_nbrhd> Try    1 :    3 <->    4 => dE=   -0.0093667935
scan_nbrhd> Try   29 :    2 <->   15 => dE=   -0.1303453733
scan_nbrhd> Try    1 :    1 <->   13 => dE=   -0.0972480291
scan_nbrhd> Try    1 :    4 <->    3 => dE=   -0.0727044431
scan_nbrhd> Try    1 :   18 <->   12 => dE=   -0.0060941798
scan_nbrhd> Try    1 :   12 <->    5 => dE=   -0.0143354386
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.9174701051 after        76 quenches t=         0.4
QALCS> Swap-sequence length:     8 Hamming distance:    10
QALCS_surf> Initial E=       -55.9174701051 t=         0.4
build_nnlists> MIN and AVE NN-counts:  3  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.40865  2.61073  2.79120
gen_sites> Generated   1 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   1 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.9174701051 after         0 quenches, t=         0.4
QALCS> Final E=       -55.9174701051 t=         0.4
 Qu       2168 E=    -54.9881994522914     steps=  135 RMS= 0.19402E-02 Markov E=    -56.4111746149094     t=        0.4
QALCS> Initial E=       -54.9881994523 t=         0.4
scan_nbrhd> Try    1 :    9 <->    6 => dE=   -0.4034669913
scan_nbrhd> Try    1 :   16 <->    2 => dE=   -0.2221255615
scan_nbrhd> Try    1 :   19 <->    4 => dE=   -0.2335246827
scan_nbrhd> Try    1 :    7 <->    1 => dE=   -0.0431748565
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8904915444 after        44 quenches t=         0.4
QALCS> Swap-sequence length:     4 Hamming distance:     8
QALCS_surf> Initial E=       -55.8904915444 t=         0.4
build_nnlists> MIN and AVE NN-counts:  4  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.43566  2.61912  2.86923
gen_sites> Generated   2 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   2 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.8904915444 after         0 quenches, t=         0.4
QALCS> Final E=       -55.8904915444 t=         0.4
 Qu       2213 E=    -55.1202037638697     steps=  110 RMS= 0.13312E-02 Markov E=    -56.4111746149094     t=        0.4
QALCS> Initial E=       -55.1202037639 t=         0.4
scan_nbrhd> Try    1 :   14 <->    8 => dE=   -0.3921524609
scan_nbrhd> Try    3 :    6 <->   14 => dE=   -0.0877656538
scan_nbrhd> Try    1 :    8 <->    9 => dE=   -0.0263872908
scan_nbrhd> Try    1 :   13 <->   19 => dE=   -0.0046471869
scan_nbrhd> Try   10 :   19 <->    6 => dE=   -0.0050915040
scan_nbrhd> Try    5 :   15 <->   19 => dE=   -0.0432087966
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.6794566569 after        61 quenches t=         0.4
QALCS> Swap-sequence length:     6 Hamming distance:     6
QALCS_surf> Initial E=       -55.6794566569 t=         0.4
build_nnlists> MIN and AVE NN-counts:  4  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.43214  2.61739  2.84871
gen_sites> Generated   2 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   2 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.6794566569 after         0 quenches, t=         0.4
QALCS> Final E=       -55.6794566569 t=         0.4
 Qu       2275 E=    -54.4310946089765     steps=  107 RMS= 0.16187E-02 Markov E=    -56.4111746149094     t=        0.4
QALCS> Initial E=       -54.4310946090 t=         0.4
scan_nbrhd> Try    1 :    4 <->    8 => dE=   -0.8605240189
scan_nbrhd> Try    1 :   10 <->    4 => dE=   -0.0993969669
scan_nbrhd> Try    1 :    5 <->    7 => dE=   -0.0572334128
scan_nbrhd> Try    1 :    6 <->   18 => dE=   -0.0022498911
scan_nbrhd> Try    1 :    1 <->   15 => dE=   -0.0105418763
scan_nbrhd> Try    3 :   15 <->   16 => dE=   -0.0198095958
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.4808503707 after        48 quenches t=         0.4
QALCS> Swap-sequence length:     6 Hamming distance:     9
QALCS_surf> Initial E=       -55.4808503707 t=         0.4
build_nnlists> MIN and AVE NN-counts:  3  6.632
build_nnlists> MIN, AVE, MAX NN-distances:   2.40077  2.59355  2.80254
gen_sites> Generated   1 v-site(s) of weight  3
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.0086515261 for A,V=   19   1
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.37475  2.60149  2.82360
gen_sites> Generated   3 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   3 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.0086515261 after         1 quenches, t=         0.4
scan_nbrhd> Try    1 :    3 <->   12 => dE=   -0.0032789221
scan_nbrhd> Try    1 :   17 <->   10 => dE=   -0.0184000321
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.0303304802 after        42 quenches t=         0.4
QALCS> Swap-sequence length:     2 Hamming distance:     4
QALCS_surf> Initial E=       -56.0303304802 t=         0.4
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.38104  2.60334  2.85688
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.3880526705 for A,V=   14   1
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.36115  2.61242  2.86432
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.3880526705 after         1 quenches, t=         0.4
scan_nbrhd> Try    1 :    9 <->    5 => dE=   -0.0229848044
scan_nbrhd> Try    1 :    7 <->   13 => dE=   -0.0297442147
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4407816896 after        42 quenches t=         0.4
QALCS> Swap-sequence length:     2 Hamming distance:     4
QALCS_surf> Initial E=       -56.4407816896 t=         0.4
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.36143  2.61067  2.84699
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4407816896 after         0 quenches, t=         0.4
QALCS> Final E=       -56.4407816896 t=         0.4
 Qu       2410 E=    -54.8524401586035     steps=   81 RMS= 0.17546E-02 Markov E=    -56.4407816896045     t=        0.4
QALCS> Initial E=       -54.8524401586 t=         0.4
scan_nbrhd> Try    1 :   12 <->   17 => dE=   -0.1119271020
scan_nbrhd> Try    1 :   11 <->   15 => dE=   -0.0747178075
scan_nbrhd> Try    1 :   15 <->    1 => dE=   -0.0350536731
scan_nbrhd> Try    1 :   17 <->    3 => dE=   -0.0098999759
scan_nbrhd> Try    3 :   16 <->   15 => dE=   -0.0531303316
scan_nbrhd> Try    1 :   10 <->    6 => dE=   -0.0811792891
scan_nbrhd> Try    7 :   19 <->   17 => dE=   -0.0245294980
scan_nbrhd> Try    1 :    3 <->   19 => dE=   -0.0379361188
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.2808139546 after        56 quenches t=         0.5
QALCS> Swap-sequence length:     8 Hamming distance:     9
QALCS_surf> Initial E=       -55.2808139546 t=         0.5
build_nnlists> MIN and AVE NN-counts:  3  6.526
build_nnlists> MIN, AVE, MAX NN-distances:   2.44470  2.60367  2.87468
gen_sites> Generated   1 v-site(s) of weight  6
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -55.8341742599 for A,V=    2   1
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.43421  2.61247  2.82808
gen_sites> Generated   3 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   3 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.8341742599 after         1 quenches, t=         0.5
scan_nbrhd> Try    2 :   15 <->   10 => dE=   -0.0100054688
scan_nbrhd> Try    4 :    4 <->   12 => dE=   -0.0148368983
scan_nbrhd> Try    2 :   12 <->    3 => dE=   -0.0208574521
scan_nbrhd> Try    1 :   14 <->   12 => dE=   -0.0803161461
scan_nbrhd> Try   11 :    2 <->   11 => dE=   -0.0033600777
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.9635503029 after        60 quenches t=         0.5
QALCS> Swap-sequence length:     5 Hamming distance:     8
QALCS_surf> Initial E=       -55.9635503029 t=         0.5
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.45712  2.61987  2.93260
gen_sites> Generated   5 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   5 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.9635503029 after         0 quenches, t=         0.5
QALCS> Final E=       -55.9635503029 t=         0.5
 Qu       2528 E=    -54.0811674596061     steps=   79 RMS= 0.19846E-02 Markov E=    -56.4407816896045     t=        0.5
QALCS> Initial E=       -54.0811674596 t=         0.5
scan_nbrhd> Try    1 :    3 <->    9 => dE=   -1.2646300824
scan_nbrhd> Try    1 :   11 <->   16 => dE=   -0.3061329441
scan_nbrhd> Try    1 :    5 <->    3 => dE=   -0.0074774765
scan_nbrhd> Try    1 :   10 <->    2 => dE=   -0.0697649519
scan_nbrhd> Try    1 :   19 <->    4 => dE=   -0.0027013913
scan_nbrhd> Try    1 :    2 <->   14 => dE=   -0.0819115775
scan_nbrhd> Try    1 :    6 <->   10 => dE=   -0.0498108367
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8635967200 after        47 quenches t=         0.5
QALCS> Swap-sequence length:     7 Hamming distance:     8
QALCS_surf> Initial E=       -55.8635967200 t=         0.5
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.47391  2.60302  2.81162
gen_sites> Generated   2 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   2 v-site(s) => NAVPAIRS=      4
QALCS_surf> New E_BEST=       -55.8779807416 for A,V=   16   2
build_nnlists> MIN and AVE NN-counts:  4  6.316
build_nnlists> MIN, AVE, MAX NN-distances:   2.47654  2.59741  2.81615
gen_sites> Generated   4 v-site(s) of weight  4
QALCS_surf>   3 atom(s) and   4 v-site(s) => NAVPAIRS=     12
QALCS_surf> Refined E=       -55.8779807416 after        16 quenches, t=         0.5
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8779807416 after        40 quenches t=         0.5
QALCS> Swap-sequence length:     0 Hamming distance:     0
QALCS_surf> Initial E=       -55.8779807416 t=         0.5
build_nnlists> MIN and AVE NN-counts:  4  6.316
build_nnlists> MIN, AVE, MAX NN-distances:   2.47654  2.59741  2.81615
gen_sites> Generated   4 v-site(s) of weight  4
QALCS_surf>   3 atom(s) and   4 v-site(s) => NAVPAIRS=     12
QALCS_surf> Refined E=       -55.8779807416 after        12 quenches, t=         0.5
QALCS> Final E=       -55.8779807416 t=         0.5
 Qu       2644 E=    -55.2358056124981     steps=   98 RMS= 0.13916E-02 Markov E=    -56.4407816896045     t=        0.5
QALCS> Initial E=       -55.2358056125 t=         0.5
scan_nbrhd> Try    1 :   13 <->   15 => dE=   -0.1684176559
scan_nbrhd> Try    1 :   10 <->   11 => dE=   -0.2084895915
scan_nbrhd> Try    1 :    4 <->    7 => dE=   -0.3935955866
scan_nbrhd> Try    1 :   18 <->    6 => dE=   -0.0053329321
scan_nbrhd> Try    7 :   12 <->    4 => dE=   -0.0743273994
scan_nbrhd> Try    1 :    6 <->   18 => dE=   -0.0001214587
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.0860902367 after        52 quenches t=         0.5
QALCS> Swap-sequence length:     6 Hamming distance:     7
QALCS_surf> Initial E=       -56.0860902367 t=         0.5
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.41325  2.61574  2.94027
gen_sites> Generated   1 v-site(s) of weight  5
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.3808983158 for A,V=   14   1
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.37562  2.61682  2.84149
gen_sites> Generated   2 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   2 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.3808983158 after         1 quenches, t=         0.5
scan_nbrhd> Try    1 :   18 <->    6 => dE=   -0.0353751142
scan_nbrhd> Try    8 :    1 <->    5 => dE=   -0.0070016522
scan_nbrhd> Try   36 :    8 <->   12 => dE=   -0.0036762611
scan_nbrhd> Try    2 :   14 <->   18 => dE=   -0.0072517471
scan_nbrhd> Try   37 :   17 <->   10 => dE=   -0.0004742496
scan_nbrhd> Try   32 :    4 <->    8 => dE=   -0.0065913252
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4412686652 after       156 quenches t=         0.5
QALCS> Swap-sequence length:     6 Hamming distance:     8
QALCS_surf> Initial E=       -56.4412686652 t=         0.5
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35964  2.61164  2.85074
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4412686652 after         0 quenches, t=         0.5
QALCS> Final E=       -56.4412686652 t=         0.5
 Qu       2854 E=    -56.3341243238555     steps=  142 RMS= 0.99044E-03 Markov E=    -56.4412686651629     t=        0.5
QALCS> Initial E=       -56.3341243239 t=         0.5
scan_nbrhd> Try    1 :    5 <->    4 => dE=   -0.0362123896
scan_nbrhd> Try    1 :    7 <->   13 => dE=   -0.0207325536
scan_nbrhd> Try    1 :    3 <->   17 => dE=   -0.0201328074
scan_nbrhd> Try    1 :    6 <->    1 => dE=   -0.0235149101
scan_nbrhd> Try   34 :   16 <->    2 => dE=   -0.0151216520
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4498386365 after        78 quenches t=         0.5
QALCS> Swap-sequence length:     5 Hamming distance:    10
QALCS_surf> Initial E=       -56.4498386365 t=         0.5
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.36314  2.61179  2.87050
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4498386365 after         0 quenches, t=         0.5
QALCS> Final E=       -56.4498386365 t=         0.5
 Qu       2933 E=    -54.7826458467605     steps=   52 RMS= 0.16474E-02 Markov E=    -56.4498386365377     t=        0.5
QALCS> Initial E=       -54.7826458468 t=         0.5
scan_nbrhd> Try    1 :   10 <->    5 => dE=   -0.3613221328
scan_nbrhd> Try    1 :    1 <->   14 => dE=   -0.1351544164
scan_nbrhd> Try    1 :    9 <->   19 => dE=   -0.0529791712
scan_nbrhd> Try    1 :    2 <->    9 => dE=   -0.2158172994
scan_nbrhd> Try    1 :   11 <->    3 => dE=   -0.0466843669
scan_nbrhd> Try   24 :    4 <->    8 => dE=   -0.1340924299
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.7286956633 after        69 quenches t=         0.5
QALCS> Swap-sequence length:     6 Hamming distance:    11
QALCS_surf> Initial E=       -55.7286956633 t=         0.5
build_nnlists> MIN and AVE NN-counts:  3  6.632
build_nnlists> MIN, AVE, MAX NN-distances:   2.44605  2.60621  2.86343
gen_sites> Generated   3 v-site(s) of weight  3
QALCS_surf>   1 atom(s) and   3 v-site(s) => NAVPAIRS=      3
QALCS_surf> New E_BEST=       -55.8059734711 for A,V=    4   3
build_nnlists> MIN and AVE NN-counts:  4  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.44252  2.61128  2.88790
gen_sites> Generated   1 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   1 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.8059734711 after         3 quenches, t=         0.5
scan_nbrhd> Try    2 :    8 <->    7 => dE=   -0.0038610364
scan_nbrhd> Try    5 :   13 <->    1 => dE=   -0.0126109456
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8224454531 after        47 quenches t=         0.5
QALCS> Swap-sequence length:     2 Hamming distance:     4
QALCS_surf> Initial E=       -55.8224454531 t=         0.5
build_nnlists> MIN and AVE NN-counts:  4  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.43694  2.60893  2.91619
gen_sites> Generated   6 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   6 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.8224454531 after         0 quenches, t=         0.5
QALCS> Final E=       -55.8224454531 t=         0.5
 Qu       3053 E=    -54.4908465823257     steps=  138 RMS= 0.11407E-02 Markov E=    -56.4498386365377     t=        0.5
QALCS> Initial E=       -54.4908465823 t=         0.5
scan_nbrhd> Try    1 :   12 <->   16 => dE=   -0.2890436550
scan_nbrhd> Try    1 :   15 <->    6 => dE=   -0.0057483666
scan_nbrhd> Try    3 :   14 <->   11 => dE=   -0.0111292121
scan_nbrhd> Try   10 :    7 <->    8 => dE=   -0.1376732357
scan_nbrhd> Try    1 :    8 <->    7 => dE=   -0.0517129183
scan_nbrhd> Try   32 :    7 <->    5 => dE=   -0.0365019422
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.0226559122 after        88 quenches t=         0.6
QALCS> Swap-sequence length:     6 Hamming distance:     8
QALCS_surf> Initial E=       -55.0226559122 t=         0.6
build_nnlists> MIN and AVE NN-counts:  3  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.42695  2.59718  2.81195
gen_sites> Generated   1 v-site(s) of weight  5
QALCS_surf>   2 atom(s) and   1 v-site(s) => NAVPAIRS=      2
QALCS_surf> New E_BEST=       -55.6884406882 for A,V=    1   1
build_nnlists> MIN and AVE NN-counts:  3  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.43268  2.60366  2.81479
gen_sites> Generated   4 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   4 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.6884406882 after         2 quenches, t=         0.6
scan_nbrhd> Try    1 :    6 <->   14 => dE=   -0.0050465281
scan_nbrhd> Try    1 :   11 <->   13 => dE=   -0.0826960892
scan_nbrhd> Try    1 :   17 <->   15 => dE=   -0.0206472846
scan_nbrhd> Try   13 :    3 <->   17 => dE=   -0.0042533188
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8010839089 after        56 quenches t=         0.6
QALCS> Swap-sequence length:     4 Hamming distance:     6
QALCS_surf> Initial E=       -55.8010839089 t=         0.6
build_nnlists> MIN and AVE NN-counts:  3  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.45687  2.62066  2.91582
gen_sites> Generated   3 v-site(s) of weight  3
QALCS_surf>   1 atom(s) and   3 v-site(s) => NAVPAIRS=      3
QALCS_surf> New E_BEST=       -55.9090564475 for A,V=   16   3
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.45689  2.62426  2.91478
gen_sites> Generated   6 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   6 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.9090564475 after         3 quenches, t=         0.6
scan_nbrhd> Try    1 :   15 <->    3 => dE=   -0.0644642735
scan_nbrhd> Try    7 :    3 <->   12 => dE=   -0.0146728403
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.9881935613 after        48 quenches t=         0.6
QALCS> Swap-sequence length:     2 Hamming distance:     2
QALCS_surf> Initial E=       -55.9881935613 t=         0.6
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.44159  2.62267  2.92691
gen_sites> Generated   9 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   9 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.9881935613 after         0 quenches, t=         0.6
QALCS> Final E=       -55.9881935613 t=         0.6
 Qu       3251 E=    -54.1514731621459     steps=   92 RMS= 0.16202E-02 Markov E=    -56.4498386365377     t=        0.6
QALCS> Initial E=       -54.1514731621 t=         0.6
scan_nbrhd> Try    1 :   12 <->    3 => dE=   -0.2196904168
scan_nbrhd> Try    1 :   14 <->   11 => dE=   -0.1367446038
scan_nbrhd> Try    1 :    4 <->    6 => dE=   -0.2920584618
scan_nbrhd> Try    1 :    1 <->   15 => dE=   -0.0742227907
scan_nbrhd> Try    1 :   13 <->    1 => dE=   -0.3673207374
scan_nbrhd> Try    1 :    1 <->   10 => dE=   -0.0833033892
scan_nbrhd> Try    1 :   19 <->    4 => dE=   -0.0063211832
scan_nbrhd> Try    2 :   11 <->   13 => dE=   -0.0145426637
scan_nbrhd> Try    3 :   13 <->   19 => dE=   -0.0078470847
scan_nbrhd> Try    4 :   10 <->   13 => dE=   -0.0091108247
scan_nbrhd> Try   34 :   18 <->   16 => dE=   -0.0390868632
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.4017221815 after        90 quenches t=         0.6
QALCS> Swap-sequence length:    11 Hamming distance:     9
QALCS_surf> Initial E=       -55.4017221815 t=         0.6
build_nnlists> MIN and AVE NN-counts:  4  6.632
build_nnlists> MIN, AVE, MAX NN-distances:   2.43036  2.60779  2.87540
gen_sites> Generated   1 v-site(s) of weight  5
QALCS_surf>   3 atom(s) and   1 v-site(s) => NAVPAIRS=      3
QALCS_surf> New E_BEST=       -55.9541110716 for A,V=    5   1
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.44016  2.61342  2.94227
gen_sites> Generated   5 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   5 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.9541110716 after         3 quenches, t=         0.6
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.9541110716 after        40 quenches t=         0.6
QALCS> Swap-sequence length:     0 Hamming distance:     0
QALCS_surf> Initial E=       -55.9541110716 t=         0.6
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.44016  2.61342  2.94227
gen_sites> Generated   5 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   5 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.9541110716 after         0 quenches, t=         0.6
QALCS> Final E=       -55.9541110716 t=         0.6
 Qu       3385 E=    -54.5491329006273     steps=   78 RMS= 0.16541E-02 Markov E=    -56.4498386365377     t=        0.6
QALCS> Initial E=       -54.5491329006 t=         0.6
scan_nbrhd> Try    1 :   16 <->   14 => dE=   -0.3661936710
scan_nbrhd> Try    1 :    5 <->   11 => dE=   -0.1573294017
scan_nbrhd> Try    1 :   18 <->    1 => dE=   -0.2703025353
scan_nbrhd> Try    1 :    4 <->    8 => dE=   -0.0137122713
scan_nbrhd> Try    1 :   13 <->   16 => dE=   -0.0019088870
scan_nbrhd> Try    4 :   14 <->   18 => dE=   -0.0272679262
scan_nbrhd> Try    2 :   15 <->   10 => dE=   -0.0680988009
scan_nbrhd> Try    2 :   19 <->    2 => dE=   -0.0120304068
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.4659768008 after        53 quenches t=         0.6
QALCS> Swap-sequence length:     8 Hamming distance:    11
QALCS_surf> Initial E=       -55.4659768008 t=         0.6
build_nnlists> MIN and AVE NN-counts:  4  6.632
build_nnlists> MIN, AVE, MAX NN-distances:   2.44068  2.60286  2.94168
gen_sites> Generated   1 v-site(s) of weight  6
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -55.8240515352 for A,V=   16   1
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.43898  2.60756  2.87832
gen_sites> Generated   1 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   1 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.8240515352 after         1 quenches, t=         0.6
scan_nbrhd> Try    4 :   18 <->   13 => dE=   -0.0012564978
scan_nbrhd> Try    1 :    3 <->   12 => dE=   -0.0896632728
scan_nbrhd> Try   18 :    7 <->   19 => dE=   -0.0107073511
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.9256786569 after        63 quenches t=         0.6
QALCS> Swap-sequence length:     3 Hamming distance:     6
QALCS_surf> Initial E=       -55.9256786569 t=         0.6
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.43970  2.62606  2.89384
gen_sites> Generated   3 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   3 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.9256786569 after         0 quenches, t=         0.6
QALCS> Final E=       -55.9256786569 t=         0.6
 Qu       3503 E=    -55.2084792684898     steps=   83 RMS= 0.64413E-03 Markov E=    -56.4498386365377     t=        0.6
QALCS> Initial E=       -55.2084792685 t=         0.6
scan_nbrhd> Try    1 :    9 <->    7 => dE=   -0.3046318832
scan_nbrhd> Try    1 :   16 <->    4 => dE=   -0.2098015959
scan_nbrhd> Try    8 :   19 <->    3 => dE=   -0.0211758182
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.7440885658 after        50 quenches t=         0.6
QALCS> Swap-sequence length:     3 Hamming distance:     6
QALCS_surf> Initial E=       -55.7440885658 t=         0.6
build_nnlists> MIN and AVE NN-counts:  3  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.45768  2.62706  2.93432
gen_sites> Generated  11 v-site(s) of weight  3
QALCS_surf>   1 atom(s) and  11 v-site(s) => NAVPAIRS=     11
QALCS_surf> New E_BEST=       -55.7854454820 for A,V=    7   1
QALCS_surf> New E_BEST=       -55.9511680883 for A,V=    7   2
build_nnlists> MIN and AVE NN-counts:  4  6.895
build_nnlists> MIN, AVE, MAX NN-distances:   2.42807  2.63686  3.06339
gen_sites> Generated   2 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   2 v-site(s) => NAVPAIRS=      4
QALCS_surf> Refined E=       -55.9511680883 after        15 quenches, t=         0.6
scan_nbrhd> Try    5 :    2 <->   14 => dE=   -0.0195769064
scan_nbrhd> Try    1 :   11 <->    5 => dE=   -0.0070561741
scan_nbrhd> Try    3 :    8 <->   15 => dE=   -0.0420466939
scan_nbrhd> Try   27 :    3 <->    9 => dE=   -0.0061586679
scan_nbrhd> Try    1 :    5 <->   11 => dE=   -0.0067418597
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.0327483904 after        77 quenches t=         0.6
QALCS> Swap-sequence length:     5 Hamming distance:     6
QALCS_surf> Initial E=       -56.0327483904 t=         0.6
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.40215  2.61501  2.95111
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.3100757028 for A,V=   17   1
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.36748  2.61852  2.83188
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.3100757028 after         1 quenches, t=         0.6
scan_nbrhd> Try    1 :   11 <->    5 => dE=   -0.0403258581
scan_nbrhd> Try   20 :    1 <->    2 => dE=   -0.0693923474
scan_nbrhd> Try   39 :    7 <->    3 => dE=   -0.0117745153
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4315684235 after       100 quenches t=         0.7
QALCS> Swap-sequence length:     3 Hamming distance:     6
QALCS_surf> Initial E=       -56.4315684235 t=         0.7
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35648  2.61488  2.85455
gen_sites> Generated   3 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   3 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4315684235 after         0 quenches, t=         0.7
QALCS> Final E=       -56.4315684235 t=         0.7
 Qu       3747 E=    -55.2688644062534     steps=   71 RMS= 0.15290E-02 Markov E=    -56.4315684235237     t=        0.7
QALCS> Initial E=       -55.2688644063 t=         0.7
scan_nbrhd> Try    1 :   15 <->    8 => dE=   -0.0914427767
scan_nbrhd> Try    1 :    9 <->    7 => dE=   -0.2565696022
scan_nbrhd> Try    1 :    4 <->   11 => dE=   -0.0522668504
scan_nbrhd> Try    1 :   10 <->   16 => dE=   -0.0116047774
scan_nbrhd> Try    1 :   17 <->    4 => dE=   -0.0572411173
scan_nbrhd> Try    1 :   16 <->   19 => dE=   -0.0301366870
scan_nbrhd> Try    1 :   12 <->   15 => dE=   -0.0115664897
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.7796927069 after        47 quenches t=         0.7
QALCS> Swap-sequence length:     7 Hamming distance:     8
QALCS_surf> Initial E=       -55.7796927069 t=         0.7
build_nnlists> MIN and AVE NN-counts:  4  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.44841  2.62239  2.88775
gen_sites> Generated   6 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   6 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.7796927069 after         0 quenches, t=         0.7
QALCS> Final E=       -55.7796927069 t=         0.7
 Qu       3795 E=    -55.0480058927230     steps=  125 RMS= 0.18309E-02 Markov E=    -56.4315684235237     t=        0.7
QALCS> Initial E=       -55.0480058927 t=         0.7
scan_nbrhd> Try    1 :    4 <->   10 => dE=   -0.2406373149
scan_nbrhd> Try    1 :   14 <->   17 => dE=   -0.1522782490
scan_nbrhd> Try    1 :   15 <->   18 => dE=   -0.0039383073
scan_nbrhd> Try    6 :    2 <->    4 => dE=   -0.0693744783
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.5142342423 after        49 quenches t=         0.7
QALCS> Swap-sequence length:     4 Hamming distance:     7
QALCS_surf> Initial E=       -55.5142342423 t=         0.7
build_nnlists> MIN and AVE NN-counts:  3  6.263
build_nnlists> MIN, AVE, MAX NN-distances:   2.45166  2.60194  2.96401
gen_sites> Generated   5 v-site(s) of weight  4
QALCS_surf>   1 atom(s) and   5 v-site(s) => NAVPAIRS=      5
QALCS_surf> New E_BEST=       -55.7448998336 for A,V=    3   1
QALCS_surf> New E_BEST=       -55.7694361460 for A,V=    3   3
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.45446  2.60705  2.93722
gen_sites> Generated   3 v-site(s) of weight  4
QALCS_surf>   3 atom(s) and   3 v-site(s) => NAVPAIRS=      9
QALCS_surf> Refined E=       -55.7694361460 after        14 quenches, t=         0.7
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.7694361460 after        40 quenches t=         0.7
QALCS> Swap-sequence length:     0 Hamming distance:     0
QALCS_surf> Initial E=       -55.7694361460 t=         0.7
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.45446  2.60705  2.93722
gen_sites> Generated   3 v-site(s) of weight  4
QALCS_surf>   3 atom(s) and   3 v-site(s) => NAVPAIRS=      9
QALCS_surf> Refined E=       -55.7694361460 after         9 quenches, t=         0.7
QALCS> Final E=       -55.7694361460 t=         0.7
 Qu       3908 E=    -54.5352272166623     steps=   92 RMS= 0.11061E-02 Markov E=    -56.4315684235237     t=        0.7
QALCS> Initial E=       -54.5352272167 t=         0.7
scan_nbrhd> Try    1 :   17 <->    1 => dE=   -0.1673334871
scan_nbrhd> Try    1 :    4 <->   16 => dE=   -0.2124129420
scan_nbrhd> Try    3 :    6 <->    9 => dE=   -0.0388392452
scan_nbrhd> Try    8 :   13 <->   14 => dE=   -0.2581217308
scan_nbrhd> Try    1 :   19 <->   13 => dE=   -0.0161810768
scan_nbrhd> Try    2 :    7 <->    2 => dE=   -0.0387453584
scan_nbrhd> Try   11 :   13 <->    7 => dE=   -0.0116700845
scan_nbrhd> Try    3 :   16 <->   19 => dE=   -0.0165072736
scan_nbrhd> Try    9 :   19 <->   13 => dE=   -0.0205709042
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.3156093191 after        79 quenches t=         0.7
QALCS> Swap-sequence length:     9 Hamming distance:    10
QALCS_surf> Initial E=       -55.3156093191 t=         0.7
build_nnlists> MIN and AVE NN-counts:  4  6.526
build_nnlists> MIN, AVE, MAX NN-distances:   2.45531  2.61349  2.82660
gen_sites> Generated   1 v-site(s) of weight  6
QALCS_surf>   3 atom(s) and   1 v-site(s) => NAVPAIRS=      3
QALCS_surf> New E_BEST=       -55.6328649817 for A,V=    2   1
QALCS_surf> New E_BEST=       -55.7344807263 for A,V=    8   1
build_nnlists> MIN and AVE NN-counts:  4  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.43716  2.61918  2.85101
gen_sites> Generated  11 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and  11 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.7344807263 after         3 quenches, t=         0.7
scan_nbrhd> Try    5 :   11 <->   19 => dE=   -0.0034216337
scan_nbrhd> Try    7 :    8 <->   11 => dE=   -0.0162583733
scan_nbrhd> Try   16 :   13 <->    8 => dE=   -0.0123835166
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.7665442499 after        68 quenches t=         0.7
QALCS> Swap-sequence length:     3 Hamming distance:     3
QALCS_surf> Initial E=       -55.7665442499 t=         0.7
build_nnlists> MIN and AVE NN-counts:  4  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.44818  2.61732  2.91567
gen_sites> Generated   5 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   5 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.7665442499 after         0 quenches, t=         0.7
QALCS> Final E=       -55.7665442499 t=         0.7
 Qu       4059 E=    -54.7790498547268     steps=   59 RMS= 0.15507E-02 Markov E=    -56.4315684235237     t=        0.7
QALCS> Initial E=       -54.7790498547 t=         0.7
scan_nbrhd> Try    1 :   18 <->   12 => dE=   -0.2800977924
scan_nbrhd> Try    1 :    7 <->    6 => dE=   -0.1020293156
scan_nbrhd> Try    1 :   12 <->   13 => dE=   -0.0375142550
scan_nbrhd> Try    1 :    9 <->   12 => dE=   -0.2108563484
scan_nbrhd> Try    2 :   10 <->   16 => dE=   -0.0483997166
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.4579472827 after        46 quenches t=         0.7
QALCS> Swap-sequence length:     5 Hamming distance:     8
QALCS_surf> Initial E=       -55.4579472827 t=         0.7
build_nnlists> MIN and AVE NN-counts:  3  6.632
build_nnlists> MIN, AVE, MAX NN-distances:   2.41655  2.60332  3.00472
gen_sites> Generated   2 v-site(s) of weight  6
QALCS_surf>   1 atom(s) and   2 v-site(s) => NAVPAIRS=      2
QALCS_surf> New E_BEST=       -56.0013634268 for A,V=    3   1
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.39573  2.61787  2.94255
gen_sites> Generated   1 v-site(s) of weight  6
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.3096416103 for A,V=   12   1
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.36356  2.61800  2.90698
gen_sites> Generated   2 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   2 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.3096416103 after         3 quenches, t=         0.7
scan_nbrhd> Try    1 :   13 <->    9 => dE=   -0.0496717154
scan_nbrhd> Try    1 :    6 <->    7 => dE=   -0.0166645804
scan_nbrhd> Try   25 :    2 <->   18 => dE=   -0.0294790750
scan_nbrhd> Try    1 :    7 <->    6 => dE=   -0.0385864419
scan_nbrhd> Try    1 :    9 <->   15 => dE=   -0.0010711177
scan_nbrhd> Try    2 :   11 <->    7 => dE=   -0.0000622515
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4451767923 after        71 quenches t=         0.7
QALCS> Swap-sequence length:     6 Hamming distance:     6
QALCS_surf> Initial E=       -56.4451767923 t=         0.7
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.36345  2.61170  2.85491
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4451767923 after         0 quenches, t=         0.7
QALCS> Final E=       -56.4451767923 t=         0.7
 Qu       4180 E=    -55.5362758073158     steps=  109 RMS= 0.18177E-02 Markov E=    -56.4451767923058     t=        0.7
QALCS> Initial E=       -55.5362758073 t=         0.7
scan_nbrhd> Try    1 :   16 <->    9 => dE=   -0.0661322948
scan_nbrhd> Try    1 :    5 <->   17 => dE=   -0.0825181531
scan_nbrhd> Try    1 :    6 <->    2 => dE=   -0.1032670289
scan_nbrhd> Try    2 :    2 <->   10 => dE=   -0.0468460325
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8350393167 after        45 quenches t=         0.7
QALCS> Swap-sequence length:     4 Hamming distance:     6
QALCS_surf> Initial E=       -55.8350393167 t=         0.7
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.44599  2.60955  2.95735
gen_sites> Generated   2 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   2 v-site(s) => NAVPAIRS=      4
QALCS_surf> New E_BEST=       -55.9056565033 for A,V=    8   2
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.44079  2.60685  2.91497
gen_sites> Generated   3 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   3 v-site(s) => NAVPAIRS=      6
QALCS_surf> Refined E=       -55.9056565033 after        10 quenches, t=         0.7
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.9056565033 after        40 quenches t=         0.7
QALCS> Swap-sequence length:     0 Hamming distance:     0
QALCS_surf> Initial E=       -55.9056565033 t=         0.7
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.44079  2.60685  2.91497
gen_sites> Generated   3 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   3 v-site(s) => NAVPAIRS=      6
QALCS_surf> Refined E=       -55.9056565033 after         6 quenches, t=         0.7
QALCS> Final E=       -55.9056565033 t=         0.7
 Qu       4282 E=    -55.2730399120763     steps=   99 RMS= 0.19620E-02 Markov E=    -56.4451767923058     t=        0.7
QALCS> Initial E=       -55.2730399121 t=         0.7
scan_nbrhd> Try    1 :   15 <->    5 => dE=   -0.0890992995
scan_nbrhd> Try    1 :    9 <->   11 => dE=   -0.0798395560
scan_nbrhd> Try    3 :   14 <->    4 => dE=   -0.0694295289
scan_nbrhd> Try    1 :    5 <->   13 => dE=   -0.0028799335
scan_nbrhd> Try    1 :   19 <->    2 => dE=   -0.0366503690
scan_nbrhd> Try    1 :   11 <->   14 => dE=   -0.0055335286
scan_nbrhd> Try    3 :   18 <->    5 => dE=   -0.1173956632
scan_nbrhd> Try    2 :    2 <->    6 => dE=   -0.0002276713
scan_nbrhd> Try    1 :    7 <->   11 => dE=   -0.0213487428
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.6954442047 after        54 quenches t=         0.8
QALCS> Swap-sequence length:     9 Hamming distance:    10
QALCS_surf> Initial E=       -55.6954442047 t=         0.8
build_nnlists> MIN and AVE NN-counts:  4  6.368
build_nnlists> MIN, AVE, MAX NN-distances:   2.44896  2.59910  2.97301
gen_sites> Generated   4 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   4 v-site(s) => NAVPAIRS=      8
QALCS_surf> New E_BEST=       -55.7358088759 for A,V=    5   1
build_nnlists> MIN and AVE NN-counts:  4  6.368
build_nnlists> MIN, AVE, MAX NN-distances:   2.46280  2.60021  3.01658
gen_sites> Generated   2 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   2 v-site(s) => NAVPAIRS=      4
QALCS_surf> Refined E=       -55.7358088759 after        12 quenches, t=         0.8
scan_nbrhd> Try    5 :    6 <->    2 => dE=   -0.0025868049
scan_nbrhd> Try    2 :   11 <->    7 => dE=   -0.0164342058
scan_nbrhd> Try    4 :   13 <->    9 => dE=   -0.0147114241
scan_nbrhd> Try    2 :    7 <->   11 => dE=   -0.0219815822
scan_nbrhd> Try    4 :    3 <->   15 => dE=   -0.0055213200
scan_nbrhd> Try    3 :   11 <->    7 => dE=   -0.0007119945
scan_nbrhd> Try    4 :   15 <->   11 => dE=   -0.0511235958
scan_nbrhd> Try    8 :    8 <->   15 => dE=   -0.0091499984
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8580298017 after        72 quenches t=         0.8
QALCS> Swap-sequence length:     8 Hamming distance:     9
QALCS_surf> Initial E=       -55.8580298017 t=         0.8
build_nnlists> MIN and AVE NN-counts:  4  6.526
build_nnlists> MIN, AVE, MAX NN-distances:   2.42105  2.61159  2.98129
gen_sites> Generated   2 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   2 v-site(s) => NAVPAIRS=      4
QALCS_surf> Refined E=       -55.8580298017 after         4 quenches, t=         0.8
QALCS> Final E=       -55.8580298017 t=         0.8
 Qu       4425 E=    -55.3173419256287     steps=  115 RMS= 0.17949E-02 Markov E=    -56.4451767923058     t=        0.8
QALCS> Initial E=       -55.3173419256 t=         0.8
scan_nbrhd> Try    1 :    2 <->    3 => dE=   -0.1341577412
scan_nbrhd> Try    1 :   17 <->    8 => dE=   -0.0690147783
scan_nbrhd> Try    1 :    5 <->    2 => dE=   -0.2063747110
scan_nbrhd> Try    4 :   12 <->   18 => dE=   -0.0394624402
scan_nbrhd> Try    1 :    7 <->    6 => dE=   -0.0156652459
scan_nbrhd> Try    1 :    1 <->   12 => dE=   -0.0062014454
scan_nbrhd> Try    1 :    4 <->    1 => dE=   -0.0158587656
scan_nbrhd> Try   10 :   11 <->    7 => dE=   -0.0251388385
scan_nbrhd> Try    5 :    6 <->    4 => dE=   -0.0131177384
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8423336301 after        65 quenches t=         0.8
QALCS> Swap-sequence length:     9 Hamming distance:     9
QALCS_surf> Initial E=       -55.8423336301 t=         0.8
build_nnlists> MIN and AVE NN-counts:  5  6.579
build_nnlists> MIN, AVE, MAX NN-distances:   2.43847  2.62355  2.98373
gen_sites> Generated   2 v-site(s) of weight  4
QALCS_surf>   0 atom(s) and   2 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.8423336301 after         0 quenches, t=         0.8
QALCS> Final E=       -55.8423336301 t=         0.8
 Qu       4491 E=    -55.5546732265646     steps=  120 RMS= 0.16926E-02 Markov E=    -56.4451767923058     t=        0.8
QALCS> Initial E=       -55.5546732266 t=         0.8
scan_nbrhd> Try    1 :   12 <->   13 => dE=   -0.0902263786
scan_nbrhd> Try    1 :    2 <->   19 => dE=   -0.4716627538
scan_nbrhd> Try    1 :    4 <->   16 => dE=   -0.3181085545
scan_nbrhd> Try    1 :   13 <->    6 => dE=   -0.0002397721
scan_nbrhd> Try    1 :   14 <->    5 => dE=   -0.0118191623
scan_nbrhd> Try   18 :   10 <->   11 => dE=   -0.0000271147
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4467569627 after        63 quenches t=         0.8
QALCS> Swap-sequence length:     6 Hamming distance:    10
QALCS_surf> Initial E=       -56.4467569627 t=         0.8
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35968  2.61345  2.76899
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4467569627 after         0 quenches, t=         0.8
QALCS> Final E=       -56.4467569627 t=         0.8
 Qu       4555 E=    -55.2152926631814     steps=   68 RMS= 0.12814E-02 Markov E=    -56.4467569626901     t=        0.8
QALCS> Initial E=       -55.2152926632 t=         0.8
scan_nbrhd> Try    1 :    5 <->   10 => dE=   -0.0868158241
scan_nbrhd> Try    1 :    8 <->   13 => dE=   -0.1058139701
scan_nbrhd> Try    1 :    1 <->   17 => dE=   -0.0177948470
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.4257173044 after        43 quenches t=         0.8
QALCS> Swap-sequence length:     3 Hamming distance:     6
QALCS_surf> Initial E=       -55.4257173044 t=         0.8
build_nnlists> MIN and AVE NN-counts:  4  6.368
build_nnlists> MIN, AVE, MAX NN-distances:   2.41522  2.60067  2.96647
gen_sites> Generated   3 v-site(s) of weight  4
QALCS_surf>   4 atom(s) and   3 v-site(s) => NAVPAIRS=     12
QALCS_surf> New E_BEST=       -55.6374683848 for A,V=   15   1
QALCS_surf> New E_BEST=       -56.0206396933 for A,V=   15   2
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.39380  2.60786  2.93224
gen_sites> Generated   1 v-site(s) of weight  5
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.2737270538 for A,V=    7   1
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.36738  2.61345  2.90947
gen_sites> Generated   1 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   1 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.2737270538 after        13 quenches, t=         0.8
scan_nbrhd> Try    1 :    6 <->    1 => dE=   -0.0909072939
scan_nbrhd> Try    1 :    9 <->   12 => dE=   -0.0152950872
scan_nbrhd> Try    1 :   17 <->    2 => dE=   -0.0201036940
scan_nbrhd> Try    1 :   13 <->    4 => dE=   -0.0191902266
scan_nbrhd> Try    3 :   11 <->    9 => dE=   -0.0027508159
scan_nbrhd> Try    1 :   12 <->   17 => dE=   -0.0046593775
scan_nbrhd> Try   28 :   18 <->   14 => dE=   -0.0159477603
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4425813092 after        76 quenches t=         0.8
QALCS> Swap-sequence length:     7 Hamming distance:     8
QALCS_surf> Initial E=       -56.4425813092 t=         0.8
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35981  2.61081  2.83518
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4425813092 after         0 quenches, t=         0.8
QALCS> Final E=       -56.4425813092 t=         0.8
 Qu       4688 E=    -55.3206298121136     steps=   63 RMS= 0.18451E-02 Markov E=    -56.4425813092224     t=        0.8
QALCS> Initial E=       -55.3206298121 t=         0.8
scan_nbrhd> Try    1 :    3 <->    6 => dE=   -0.3472317401
scan_nbrhd> Try    1 :    4 <->    8 => dE=   -0.2009972553
scan_nbrhd> Try    1 :    2 <->   11 => dE=   -0.1019754719
scan_nbrhd> Try    5 :   16 <->    4 => dE=   -0.0251169067
scan_nbrhd> Try    1 :   17 <->   12 => dE=   -0.0014190643
scan_nbrhd> Try   21 :   14 <->   17 => dE=   -0.0331942523
scan_nbrhd> Try    2 :   10 <->   14 => dE=   -0.0118167794
scan_nbrhd> Try    1 :   12 <->   10 => dE=   -0.0254481792
scan_nbrhd> Try    1 :   14 <->   16 => dE=   -0.0098225446
scan_nbrhd> Try   25 :   19 <->   18 => dE=   -0.0069128763
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.0845648823 after        99 quenches t=         0.8
QALCS> Swap-sequence length:    10 Hamming distance:     9
QALCS_surf> Initial E=       -56.0845648823 t=         0.8
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.39800  2.61388  2.96631
gen_sites> Generated   1 v-site(s) of weight  5
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.3386467874 for A,V=    6   1
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.36529  2.61805  2.85843
gen_sites> Generated   7 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   7 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.3386467874 after         1 quenches, t=         0.8
scan_nbrhd> Try    1 :   16 <->   14 => dE=   -0.0164796440
scan_nbrhd> Try   25 :    7 <->   12 => dE=   -0.0440764676
scan_nbrhd> Try    1 :   10 <->   19 => dE=   -0.0205858733
scan_nbrhd> Try   39 :   17 <->   13 => dE=   -0.0117798764
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4315686487 after       106 quenches t=         0.9
QALCS> Swap-sequence length:     4 Hamming distance:     8
QALCS_surf> Initial E=       -56.4315686487 t=         0.9
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35649  2.61488  2.85448
gen_sites> Generated   3 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   3 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4315686487 after         0 quenches, t=         0.9
QALCS> Final E=       -56.4315686487 t=         0.9
 Qu       4895 E=    -54.9740633308856     steps=   53 RMS= 0.17383E-02 Markov E=    -56.4315686487018     t=        0.9
QALCS> Initial E=       -54.9740633309 t=         0.9
scan_nbrhd> Try    1 :    8 <->   10 => dE=   -0.0951505697
scan_nbrhd> Try    1 :   14 <->    5 => dE=   -0.0958218812
scan_nbrhd> Try    1 :    5 <->   16 => dE=   -0.0010141647
scan_nbrhd> Try    3 :   19 <->    8 => dE=   -0.0249601018
scan_nbrhd> Try    1 :    4 <->    2 => dE=   -0.0471440582
scan_nbrhd> Try    1 :    6 <->    7 => dE=   -0.0459355936
scan_nbrhd> Try   15 :    1 <->   17 => dE=   -0.0102210555
scan_nbrhd> Try    1 :    7 <->    4 => dE=   -0.0094254876
scan_nbrhd> Try    1 :   15 <->    5 => dE=   -0.1738213421
scan_nbrhd> Try   21 :   18 <->    7 => dE=   -0.0012532508
scan_nbrhd> Try    2 :    8 <->   14 => dE=   -0.0047021283
scan_nbrhd> Try    1 :    2 <->    3 => dE=   -0.0108391799
scan_nbrhd> Try    1 :   17 <->   15 => dE=   -0.0320091935
scan_nbrhd> Try   12 :   15 <->    1 => dE=   -0.0285132833
scan_nbrhd> Try    1 :   14 <->    8 => dE=   -0.0670309980
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.6219056191 after       103 quenches t=         0.9
QALCS> Swap-sequence length:    15 Hamming distance:    10
QALCS_surf> Initial E=       -55.6219056191 t=         0.9
build_nnlists> MIN and AVE NN-counts:  3  6.368
build_nnlists> MIN, AVE, MAX NN-distances:   2.45169  2.60996  3.06675
gen_sites> Generated   7 v-site(s) of weight  4
QALCS_surf>   1 atom(s) and   7 v-site(s) => NAVPAIRS=      7
QALCS_surf> New E_BEST=       -55.7346629624 for A,V=   12   1
QALCS_surf> New E_BEST=       -55.7561324797 for A,V=   12   4
QALCS_surf> New E_BEST=       -55.9019087190 for A,V=   12   5
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.45299  2.60862  2.97751
gen_sites> Generated   4 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   4 v-site(s) => NAVPAIRS=      8
QALCS_surf> Refined E=       -55.9019087190 after        15 quenches, t=         0.9
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.9019087190 after        40 quenches t=         0.9
QALCS> Swap-sequence length:     0 Hamming distance:     0
QALCS_surf> Initial E=       -55.9019087190 t=         0.9
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.45299  2.60862  2.97751
gen_sites> Generated   4 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   4 v-site(s) => NAVPAIRS=      8
QALCS_surf> Refined E=       -55.9019087190 after         8 quenches, t=         0.9
QALCS> Final E=       -55.9019087190 t=         0.9
 Qu       5062 E=    -55.4076636895285     steps=  128 RMS= 0.17797E-02 Markov E=    -56.4315686487018     t=        0.9
QALCS> Initial E=       -55.4076636895 t=         0.9
scan_nbrhd> Try    1 :   10 <->   19 => dE=   -0.0890587677
scan_nbrhd> Try    1 :    4 <->   18 => dE=   -0.1186883590
scan_nbrhd> Try    1 :    8 <->    4 => dE=   -0.0485866106
scan_nbrhd> Try    5 :   16 <->   15 => dE=   -0.0189690426
scan_nbrhd> Try    2 :    4 <->   16 => dE=   -0.0522656951
scan_nbrhd> Try   35 :    9 <->    2 => dE=   -0.1118743308
scan_nbrhd> Try    1 :    3 <->   17 => dE=   -0.0705863696
scan_nbrhd> Try   13 :    5 <->   10 => dE=   -0.0616107524
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.9793036172 after        99 quenches t=         0.9
QALCS> Swap-sequence length:     8 Hamming distance:    11
QALCS_surf> Initial E=       -55.9793036172 t=         0.9
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.45783  2.61679  2.94499
gen_sites> Generated  11 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and  11 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.9793036172 after         0 quenches, t=         0.9
QALCS> Final E=       -55.9793036172 t=         0.9
 Qu       5162 E=    -55.9678037469708     steps=   66 RMS= 0.17831E-02 Markov E=    -56.4315686487018     t=        0.9
QALCS> Initial E=       -55.9678037470 t=         0.9
scan_nbrhd> Try    1 :   19 <->    6 => dE=   -0.2226069641
scan_nbrhd> Try    1 :   17 <->    9 => dE=   -0.0698341839
scan_nbrhd> Try    1 :    2 <->   19 => dE=   -0.0393585485
scan_nbrhd> Try    1 :   18 <->   14 => dE=   -0.0235265905
scan_nbrhd> Try   11 :   19 <->    8 => dE=   -0.0000811968
scan_nbrhd> Try    2 :   11 <->    3 => dE=   -0.0001966617
scan_nbrhd> Try    3 :    6 <->   11 => dE=   -0.0053678156
scan_nbrhd> Try    6 :    3 <->    4 => dE=   -0.0195251049
scan_nbrhd> Try   25 :    7 <->    6 => dE=   -0.0789743532
scan_nbrhd> Try   32 :   10 <->   19 => dE=   -0.0124007112
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4396758774 after       123 quenches t=         0.9
QALCS> Swap-sequence length:    10 Hamming distance:    11
QALCS_surf> Initial E=       -56.4396758774 t=         0.9
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35281  2.61471  2.84541
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4396758774 after         0 quenches, t=         0.9
QALCS> Final E=       -56.4396758774 t=         0.9
 Qu       5286 E=    -55.2447816703236     steps=  122 RMS= 0.17088E-02 Markov E=    -56.4396758774068     t=        0.9
QALCS> Initial E=       -55.2447816703 t=         0.9
scan_nbrhd> Try    1 :   14 <->    5 => dE=   -0.0842773591
scan_nbrhd> Try    1 :    1 <->    2 => dE=   -0.0682294999
scan_nbrhd> Try    1 :    8 <->    7 => dE=   -0.0426817950
scan_nbrhd> Try    3 :   19 <->   17 => dE=   -0.0512132874
scan_nbrhd> Try    1 :   11 <->   18 => dE=   -0.0289866947
scan_nbrhd> Try    1 :    4 <->    1 => dE=   -0.0987695142
scan_nbrhd> Try    1 :    5 <->   14 => dE=   -0.0506074308
scan_nbrhd> Try    1 :   16 <->   19 => dE=   -0.0491560629
scan_nbrhd> Try    1 :    1 <->    4 => dE=   -0.0260359226
scan_nbrhd> Try    1 :    4 <->    1 => dE=   -0.0002289359
scan_nbrhd> Try    9 :   19 <->    4 => dE=   -0.0884931490
scan_nbrhd> Try    5 :    7 <->    8 => dE=   -0.0759197279
scan_nbrhd> Try    3 :   15 <->    7 => dE=   -0.0165571065
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.9259381564 after        69 quenches t=         0.9
QALCS> Swap-sequence length:    13 Hamming distance:     8
QALCS_surf> Initial E=       -55.9259381564 t=         0.9
build_nnlists> MIN and AVE NN-counts:  4  6.474
build_nnlists> MIN, AVE, MAX NN-distances:   2.43106  2.60647  2.91868
gen_sites> Generated   4 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   4 v-site(s) => NAVPAIRS=      8
QALCS_surf> New E_BEST=       -55.9467609001 for A,V=    6   3
build_nnlists> MIN and AVE NN-counts:  4  6.474
build_nnlists> MIN, AVE, MAX NN-distances:   2.45108  2.60742  2.92214
gen_sites> Generated   4 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   4 v-site(s) => NAVPAIRS=      8
QALCS_surf> Refined E=       -55.9467609001 after        16 quenches, t=         0.9
scan_nbrhd> Try    9 :    4 <->   11 => dE=   -0.0000691146
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.9468300147 after        49 quenches t=         1.0
QALCS> Swap-sequence length:     1 Hamming distance:     2
QALCS_surf> Initial E=       -55.9468300147 t=         1.0
build_nnlists> MIN and AVE NN-counts:  4  6.474
build_nnlists> MIN, AVE, MAX NN-distances:   2.45130  2.60755  2.93619
gen_sites> Generated   4 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   4 v-site(s) => NAVPAIRS=      8
QALCS_surf> Refined E=       -55.9468300147 after         8 quenches, t=         1.0
QALCS> Final E=       -55.9468300147 t=         1.0
 Qu       5429 E=    -55.2978196022339     steps=   72 RMS= 0.11557E-02 Markov E=    -56.4396758774068     t=        1.0
QALCS> Initial E=       -55.2978196022 t=         1.0
scan_nbrhd> Try    1 :   11 <->    3 => dE=   -0.0870730930
scan_nbrhd> Try    1 :   17 <->    4 => dE=   -0.0993850312
scan_nbrhd> Try    1 :   18 <->   15 => dE=   -0.0479585454
scan_nbrhd> Try    1 :   14 <->   10 => dE=   -0.1304370511
scan_nbrhd> Try    2 :   15 <->   14 => dE=   -0.2084142042
scan_nbrhd> Try    1 :   10 <->    5 => dE=   -0.0396600021
scan_nbrhd> Try    4 :    8 <->   18 => dE=   -0.0360840462
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.9468315755 after        51 quenches t=         1.0
QALCS> Swap-sequence length:     7 Hamming distance:     6
QALCS_surf> Initial E=       -55.9468315755 t=         1.0
build_nnlists> MIN and AVE NN-counts:  4  6.474
build_nnlists> MIN, AVE, MAX NN-distances:   2.45135  2.60755  2.93694
gen_sites> Generated   4 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   4 v-site(s) => NAVPAIRS=      8
QALCS_surf> Refined E=       -55.9468315755 after         8 quenches, t=         1.0
QALCS> Final E=       -55.9468315755 t=         1.0
 Qu       5489 E=    -54.7167303539164     steps=   55 RMS= 0.19558E-02 Markov E=    -56.4396758774068     t=        1.0
QALCS> Initial E=       -54.7167303539 t=         1.0
scan_nbrhd> Try    1 :   13 <->    8 => dE=   -0.3055984410
scan_nbrhd> Try    1 :   14 <->   10 => dE=   -0.1247819151
scan_nbrhd> Try    1 :    3 <->   11 => dE=   -0.0642032187
scan_nbrhd> Try    4 :    9 <->   15 => dE=   -0.0252717931
scan_nbrhd> Try    1 :   11 <->   17 => dE=   -0.0015051084
scan_nbrhd> Try    7 :    4 <->   19 => dE=   -0.1380260862
scan_nbrhd> Try   18 :   12 <->   11 => dE=   -0.0659233026
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.4420402189 after        73 quenches t=         1.0
QALCS> Swap-sequence length:     7 Hamming distance:    12
QALCS_surf> Initial E=       -55.4420402189 t=         1.0
build_nnlists> MIN and AVE NN-counts:  3  6.632
build_nnlists> MIN, AVE, MAX NN-distances:   2.43667  2.60074  2.88322
gen_sites> Generated   3 v-site(s) of weight  3
QALCS_surf>   2 atom(s) and   3 v-site(s) => NAVPAIRS=      6
QALCS_surf> New E_BEST=       -55.7805801607 for A,V=    5   2
QALCS_surf> New E_BEST=       -55.8132948418 for A,V=    5   3
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.43432  2.60834  2.82449
gen_sites> Generated   1 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   1 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.8132948418 after         6 quenches, t=         1.0
scan_nbrhd> Try    1 :   17 <->    9 => dE=   -0.0448418261
scan_nbrhd> Try    1 :    9 <->   14 => dE=   -0.0576027767
scan_nbrhd> Try    1 :   15 <->   17 => dE=   -0.0098632819
scan_nbrhd> Try    4 :    1 <->    3 => dE=   -0.0177399731
scan_nbrhd> Try    1 :   17 <->    9 => dE=   -0.0602745068
scan_nbrhd> Try    6 :    2 <->   13 => dE=   -0.0052357851
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.0088529915 after        54 quenches t=         1.0
QALCS> Swap-sequence length:     6 Hamming distance:     8
QALCS_surf> Initial E=       -56.0088529915 t=         1.0
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.46069  2.62180  2.91398
gen_sites> Generated   8 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   8 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.0088529915 after         0 quenches, t=         1.0
QALCS> Final E=       -56.0088529915 t=         1.0
 Qu       5623 E=    -54.8225936002130     steps=   70 RMS= 0.16835E-02 Markov E=    -56.4396758774068     t=        1.0
QALCS> Initial E=       -54.8225936002 t=         1.0
scan_nbrhd> Try    1 :   11 <->    4 => dE=   -0.4538266185
scan_nbrhd> Try    1 :   13 <->    2 => dE=   -0.1314206024
scan_nbrhd> Try    1 :   19 <->   12 => dE=   -0.1930145516
scan_nbrhd> Try    1 :   14 <->   17 => dE=   -0.0380538347
scan_nbrhd> Try    1 :   18 <->   14 => dE=   -0.0233068231
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.6622160306 after        45 quenches t=         1.0
QALCS> Swap-sequence length:     5 Hamming distance:     8
QALCS_surf> Initial E=       -55.6622160306 t=         1.0
build_nnlists> MIN and AVE NN-counts:  3  6.632
build_nnlists> MIN, AVE, MAX NN-distances:   2.45903  2.60715  2.82038
gen_sites> Generated   1 v-site(s) of weight  3
QALCS_surf>   2 atom(s) and   1 v-site(s) => NAVPAIRS=      2
QALCS_surf> New E_BEST=       -55.8212304433 for A,V=    4   1
build_nnlists> MIN and AVE NN-counts:  3  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.44430  2.61003  2.78705
gen_sites> Generated   1 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   1 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.8212304433 after         2 quenches, t=         1.0
scan_nbrhd> Try    1 :   10 <->   19 => dE=   -0.0140539530
scan_nbrhd> Try    3 :    5 <->   10 => dE=   -0.0523170354
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8876014317 after        44 quenches t=         1.0
QALCS> Swap-sequence length:     2 Hamming distance:     2
QALCS_surf> Initial E=       -55.8876014317 t=         1.0
build_nnlists> MIN and AVE NN-counts:  3  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.45249  2.61652  2.90950
gen_sites> Generated   2 v-site(s) of weight  3
QALCS_surf>   1 atom(s) and   2 v-site(s) => NAVPAIRS=      2
QALCS_surf> New E_BEST=       -56.0538104307 for A,V=    8   1
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.44141  2.62699  3.00136
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.1613151566 for A,V=    4   1
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.41493  2.63948  2.96643
gen_sites> Generated   7 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   7 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.1613151566 after         3 quenches, t=         1.0
scan_nbrhd> Try    1 :    3 <->   11 => dE=   -0.1830655171
scan_nbrhd> Try    1 :    2 <->    3 => dE=   -0.0136582979
scan_nbrhd> Try   14 :   17 <->   18 => dE=   -0.0036589022
scan_nbrhd> Try    3 :   14 <->    5 => dE=   -0.0091489865
scan_nbrhd> Try   22 :    4 <->   16 => dE=   -0.0683264889
scan_nbrhd> Try   32 :    6 <->   17 => dE=   -0.0022341450
scan_nbrhd> Try   40 :    8 <->    6 => dE=   -0.0011675653
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4425750594 after       153 quenches t=         1.0
QALCS> Swap-sequence length:     7 Hamming distance:     9
QALCS_surf> Initial E=       -56.4425750594 t=         1.0
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35969  2.61084  2.83602
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4425750594 after         0 quenches, t=         1.0
QALCS> Final E=       -56.4425750594 t=         1.0
 Qu       5871 E=    -54.6551667955062     steps=   60 RMS= 0.17139E-02 Markov E=    -56.4425750594024     t=        1.0
QALCS> Initial E=       -54.6551667955 t=         1.0
scan_nbrhd> Try    1 :    3 <->    4 => dE=   -0.3876245202
scan_nbrhd> Try    1 :    7 <->    8 => dE=   -0.0817013970
scan_nbrhd> Try    1 :   12 <->   14 => dE=   -0.1826179080
scan_nbrhd> Try    1 :   10 <->    1 => dE=   -0.0051777923
scan_nbrhd> Try    2 :   11 <->    3 => dE=   -0.0255699398
scan_nbrhd> Try    1 :   17 <->   10 => dE=   -0.1198687797
scan_nbrhd> Try    7 :    5 <->   17 => dE=   -0.0080072621
scan_nbrhd> Try    7 :   19 <->    5 => dE=   -0.0092437398
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.4749781345 after        61 quenches t=         1.0
QALCS> Swap-sequence length:     8 Hamming distance:    10
QALCS_surf> Initial E=       -55.4749781345 t=         1.0
build_nnlists> MIN and AVE NN-counts:  4  6.526
build_nnlists> MIN, AVE, MAX NN-distances:   2.41577  2.62486  2.88394
gen_sites> Generated   2 v-site(s) of weight  4
QALCS_surf>   4 atom(s) and   2 v-site(s) => NAVPAIRS=      8
QALCS_surf> New E_BEST=       -55.5230545765 for A,V=    8   1
QALCS_surf> New E_BEST=       -55.6409294460 for A,V=   14   1
build_nnlists> MIN and AVE NN-counts:  4  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.45354  2.62541  2.86604
gen_sites> Generated   2 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   2 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.6409294460 after         8 quenches, t=         1.0
scan_nbrhd> Try    1 :    5 <->   15 => dE=   -0.0195591299
scan_nbrhd> Try    2 :   17 <->    5 => dE=   -0.0085055393
scan_nbrhd> Try    1 :   18 <->   19 => dE=   -0.0598518613
scan_nbrhd> Try    8 :    1 <->    2 => dE=   -0.0017787422
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.7306247187 after        52 quenches t=         1.1
QALCS> Swap-sequence length:     4 Hamming distance:     6
QALCS_surf> Initial E=       -55.7306247187 t=         1.1
build_nnlists> MIN and AVE NN-counts:  4  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.45649  2.62861  2.89935
gen_sites> Generated   3 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   3 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.7306247187 after         0 quenches, t=         1.1
QALCS> Final E=       -55.7306247187 t=         1.1
 Qu       5993 E=    -55.1257208513730     steps=   77 RMS= 0.90167E-03 Markov E=    -56.4425750594024     t=        1.1
QALCS> Initial E=       -55.1257208514 t=         1.1
scan_nbrhd> Try    1 :   19 <->   17 => dE=   -0.2534784685
scan_nbrhd> Try    2 :    4 <->    7 => dE=   -0.0557828102
scan_nbrhd> Try    2 :   14 <->    1 => dE=   -0.0465920948
scan_nbrhd> Try    2 :   16 <->   18 => dE=   -0.0390290177
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.5206032426 after        47 quenches t=         1.1
QALCS> Swap-sequence length:     4 Hamming distance:     8
QALCS_surf> Initial E=       -55.5206032426 t=         1.1
build_nnlists> MIN and AVE NN-counts:  4  6.632
build_nnlists> MIN, AVE, MAX NN-distances:   2.42383  2.62265  2.85972
gen_sites> Generated   2 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   2 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.5206032426 after         0 quenches, t=         1.1
QALCS> Final E=       -55.5206032426 t=         1.1
 Qu       6041 E=    -55.1164837963867     steps=  129 RMS= 0.17880E-02 Markov E=    -56.4425750594024     t=        1.1
QALCS> Initial E=       -55.1164837964 t=         1.1
scan_nbrhd> Try    1 :   10 <->   14 => dE=   -0.2239454209
scan_nbrhd> Try    1 :    2 <->   12 => dE=   -0.0519752005
scan_nbrhd> Try    1 :    9 <->   13 => dE=   -0.0420257980
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.4344302158 after        43 quenches t=         1.1
QALCS> Swap-sequence length:     3 Hamming distance:     6
QALCS_surf> Initial E=       -55.4344302158 t=         1.1
build_nnlists> MIN and AVE NN-counts:  4  6.211
build_nnlists> MIN, AVE, MAX NN-distances:   2.48284  2.57742  2.74267
gen_sites> Generated   1 v-site(s) of weight  5
QALCS_surf>   2 atom(s) and   1 v-site(s) => NAVPAIRS=      2
QALCS_surf> New E_BEST=       -55.7023558384 for A,V=    6   1
build_nnlists> MIN and AVE NN-counts:  5  6.526
build_nnlists> MIN, AVE, MAX NN-distances:   2.38998  2.60319  2.83424
gen_sites> Generated  11 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and  11 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.7023558384 after         2 quenches, t=         1.1
scan_nbrhd> Try    2 :   17 <->   11 => dE=   -0.0109397842
scan_nbrhd> Try    4 :    7 <->    4 => dE=   -0.0047108036
scan_nbrhd> Try    1 :    3 <->    9 => dE=   -0.0304045718
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.7484109980 after        47 quenches t=         1.1
QALCS> Swap-sequence length:     3 Hamming distance:     6
QALCS_surf> Initial E=       -55.7484109980 t=         1.1
build_nnlists> MIN and AVE NN-counts:  5  6.632
build_nnlists> MIN, AVE, MAX NN-distances:   2.42457  2.61001  2.93712
gen_sites> Generated  11 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and  11 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.7484109980 after         0 quenches, t=         1.1
QALCS> Final E=       -55.7484109980 t=         1.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Temperature is now:      0.1050
 Qu       6134 E=    -55.4727468219270     steps=   87 RMS= 0.14731E-02 Markov E=    -56.4425750594024     t=        1.1
QALCS> Initial E=       -55.4727468219 t=         1.1
scan_nbrhd> Try    1 :   15 <->    7 => dE=   -0.0335966205
scan_nbrhd> Try    1 :   12 <->   10 => dE=   -0.0797177479
scan_nbrhd> Try    1 :   13 <->   19 => dE=   -0.0115945595
scan_nbrhd> Try   10 :    1 <->    2 => dE=   -0.0674357627
scan_nbrhd> Try    7 :    9 <->    1 => dE=   -0.0088939631
scan_nbrhd> Try    4 :    7 <->   16 => dE=   -0.0018180386
scan_nbrhd> Try    5 :    1 <->    3 => dE=   -0.0047511076
scan_nbrhd> Try    4 :   16 <->    7 => dE=   -0.0046215869
scan_nbrhd> Try   39 :    4 <->    6 => dE=   -0.0437235530
scan_nbrhd> Try    2 :    6 <->    1 => dE=   -0.0251630156
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.7540627772 after       114 quenches t=         1.1
QALCS> Swap-sequence length:    10 Hamming distance:    12
QALCS_surf> Initial E=       -55.7540627772 t=         1.1
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.44262  2.60606  2.99501
gen_sites> Generated  12 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and  12 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.7540627772 after         0 quenches, t=         1.1
QALCS> Final E=       -55.7540627772 t=         1.1
 Qu       6249 E=    -54.6113565893423     steps=   48 RMS= 0.14855E-02 Markov E=    -56.4425750594024     t=        1.1
QALCS> Initial E=       -54.6113565893 t=         1.1
scan_nbrhd> Try    1 :    4 <->    6 => dE=   -0.3556711450
scan_nbrhd> Try    1 :    3 <->   12 => dE=   -0.0646344646
scan_nbrhd> Try    1 :   19 <->   16 => dE=   -0.0043904902
scan_nbrhd> Try    1 :   18 <->   17 => dE=   -0.1597647499
scan_nbrhd> Try    3 :    2 <->   19 => dE=   -0.1131405460
scan_nbrhd> Try    1 :   16 <->   13 => dE=   -0.0218796718
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.3308376568 after        48 quenches t=         1.1
QALCS> Swap-sequence length:     6 Hamming distance:     9
QALCS_surf> Initial E=       -55.3308376568 t=         1.1
build_nnlists> MIN and AVE NN-counts:  4  6.526
build_nnlists> MIN, AVE, MAX NN-distances:   2.43583  2.60974  2.88305
gen_sites> Generated   1 v-site(s) of weight  6
QALCS_surf>   4 atom(s) and   1 v-site(s) => NAVPAIRS=      4
QALCS_surf> New E_BEST=       -55.8114060156 for A,V=   10   1
build_nnlists> MIN and AVE NN-counts:  4  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.45133  2.61058  2.88431
gen_sites> Generated   3 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   3 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.8114060156 after         4 quenches, t=         1.1
scan_nbrhd> Try    4 :    7 <->   18 => dE=   -0.0395849345
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8509909501 after        44 quenches t=         1.1
QALCS> Swap-sequence length:     1 Hamming distance:     2
QALCS_surf> Initial E=       -55.8509909501 t=         1.1
build_nnlists> MIN and AVE NN-counts:  4  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.45494  2.61569  2.87383
gen_sites> Generated   3 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   3 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.8509909501 after         0 quenches, t=         1.1
QALCS> Final E=       -55.8509909501 t=         1.1
 Qu       6346 E=    -55.0896183890092     steps=   84 RMS= 0.14802E-02 Markov E=    -56.4425750594024     t=        1.1
QALCS> Initial E=       -55.0896183890 t=         1.1
scan_nbrhd> Try    1 :   17 <->    7 => dE=   -0.2702220213
scan_nbrhd> Try    1 :    8 <->    3 => dE=   -0.0769923995
scan_nbrhd> Try    1 :   14 <->   15 => dE=   -0.1577408393
scan_nbrhd> Try    4 :   13 <->    9 => dE=   -0.0001216928
scan_nbrhd> Try    1 :   12 <->   17 => dE=   -0.0268438505
scan_nbrhd> Try   13 :    6 <->    8 => dE=   -0.0684779615
scan_nbrhd> Try   13 :    7 <->   16 => dE=   -0.2617077145
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.9517248685 after        74 quenches t=         1.1
QALCS> Swap-sequence length:     7 Hamming distance:    10
QALCS_surf> Initial E=       -55.9517248685 t=         1.1
build_nnlists> MIN and AVE NN-counts:  3  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.40127  2.60192  2.80460
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.9517248685 after         0 quenches, t=         1.1
QALCS> Final E=       -55.9517248685 t=         1.1
 Qu       6421 E=    -55.3360732667905     steps=  115 RMS= 0.11275E-02 Markov E=    -56.4425750594024     t=        1.1
QALCS> Initial E=       -55.3360732668 t=         1.1
scan_nbrhd> Try    1 :   10 <->   13 => dE=   -0.1055368154
scan_nbrhd> Try    1 :    1 <->    4 => dE=   -0.1207415438
scan_nbrhd> Try   15 :   16 <->    6 => dE=   -0.0040812497
scan_nbrhd> Try    7 :    4 <->    7 => dE=   -0.0225633359
scan_nbrhd> Try    1 :    5 <->   12 => dE=   -0.0339810852
scan_nbrhd> Try    9 :    6 <->    5 => dE=   -0.0373759813
scan_nbrhd> Try    1 :   18 <->    6 => dE=   -0.0043166706
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.6646699488 after        75 quenches t=         1.1
QALCS> Swap-sequence length:     7 Hamming distance:     9
QALCS_surf> Initial E=       -55.6646699488 t=         1.1
build_nnlists> MIN and AVE NN-counts:  4  6.316
build_nnlists> MIN, AVE, MAX NN-distances:   2.44185  2.59239  2.80221
gen_sites> Generated  10 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and  10 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.6646699488 after         0 quenches, t=         1.1
QALCS> Final E=       -55.6646699488 t=         1.1
 Qu       6497 E=    -55.0226660868675     steps=   73 RMS= 0.18578E-02 Markov E=    -56.4425750594024     t=        1.1
QALCS> Initial E=       -55.0226660869 t=         1.1
scan_nbrhd> Try    1 :    3 <->    4 => dE=   -0.1362734979
scan_nbrhd> Try    1 :   15 <->   18 => dE=   -0.2257725187
scan_nbrhd> Try    1 :   13 <->   10 => dE=   -0.1137121444
scan_nbrhd> Try   18 :    6 <->   14 => dE=   -0.0189536111
scan_nbrhd> Try    3 :   14 <->   15 => dE=   -0.0358339439
scan_nbrhd> Try   35 :    4 <->    8 => dE=   -0.0516720927
scan_nbrhd> Try    3 :   15 <->   16 => dE=   -0.0056411860
scan_nbrhd> Try    6 :   11 <->    1 => dE=   -0.1696757722
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.7802008537 after       108 quenches t=         1.2
QALCS> Swap-sequence length:     8 Hamming distance:    11
QALCS_surf> Initial E=       -55.7802008537 t=         1.2
build_nnlists> MIN and AVE NN-counts:  4  6.368
build_nnlists> MIN, AVE, MAX NN-distances:   2.47037  2.60933  3.00594
gen_sites> Generated   4 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   4 v-site(s) => NAVPAIRS=      8
QALCS_surf> Refined E=       -55.7802008537 after         8 quenches, t=         1.2
QALCS> Final E=       -55.7802008537 t=         1.2
 Qu       6614 E=    -55.4910469239032     steps=   69 RMS= 0.18490E-02 Markov E=    -56.4425750594024     t=        1.2
QALCS> Initial E=       -55.4910469239 t=         1.2
scan_nbrhd> Try    1 :    1 <->   14 => dE=   -0.0825573179
scan_nbrhd> Try    2 :   16 <->   15 => dE=   -0.0181584023
scan_nbrhd> Try    1 :   17 <->    6 => dE=   -0.0044669274
scan_nbrhd> Try    2 :    7 <->   16 => dE=   -0.0136884325
scan_nbrhd> Try    3 :    6 <->    7 => dE=   -0.0130011873
scan_nbrhd> Try   18 :   16 <->   19 => dE=   -0.0213038684
scan_nbrhd> Try    1 :   19 <->    1 => dE=   -0.0574668110
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.7016898707 after        68 quenches t=         1.2
QALCS> Swap-sequence length:     7 Hamming distance:     5
QALCS_surf> Initial E=       -55.7016898707 t=         1.2
build_nnlists> MIN and AVE NN-counts:  4  6.368
build_nnlists> MIN, AVE, MAX NN-distances:   2.44677  2.60537  3.01491
gen_sites> Generated   3 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   3 v-site(s) => NAVPAIRS=      6
QALCS_surf> New E_BEST=       -55.8363744983 for A,V=   16   1
build_nnlists> MIN and AVE NN-counts:  4  6.526
build_nnlists> MIN, AVE, MAX NN-distances:   2.43899  2.61327  3.02625
gen_sites> Generated   2 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   2 v-site(s) => NAVPAIRS=      4
QALCS_surf> Refined E=       -55.8363744983 after        10 quenches, t=         1.2
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8363744983 after        40 quenches t=         1.2
QALCS> Swap-sequence length:     0 Hamming distance:     0
QALCS_surf> Initial E=       -55.8363744983 t=         1.2
build_nnlists> MIN and AVE NN-counts:  4  6.526
build_nnlists> MIN, AVE, MAX NN-distances:   2.43899  2.61327  3.02625
gen_sites> Generated   2 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   2 v-site(s) => NAVPAIRS=      4
QALCS_surf> Refined E=       -55.8363744983 after         4 quenches, t=         1.2
QALCS> Final E=       -55.8363744983 t=         1.2
 Qu       6737 E=    -55.3394830765561     steps=  122 RMS= 0.19839E-02 Markov E=    -56.4425750594024     t=        1.2
QALCS> Initial E=       -55.3394830766 t=         1.2
scan_nbrhd> Try    1 :    7 <->    2 => dE=   -0.0761902496
scan_nbrhd> Try    2 :   12 <->   19 => dE=   -0.0047298220
scan_nbrhd> Try    4 :   18 <->   12 => dE=   -0.4363865735
scan_nbrhd> Try    1 :    8 <->   11 => dE=   -0.0502904265
scan_nbrhd> Try    1 :   19 <->   17 => dE=   -0.0187901273
scan_nbrhd> Try    7 :   15 <->    7 => dE=   -0.0006193612
scan_nbrhd> Try   12 :    5 <->   15 => dE=   -0.0873534409
scan_nbrhd> Try    4 :   17 <->   19 => dE=   -0.0042311668
scan_nbrhd> Try    5 :    7 <->   17 => dE=   -0.0079825820
scan_nbrhd> Try   23 :    4 <->    7 => dE=   -0.0117454371
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.0378022636 after       100 quenches t=         1.2
QALCS> Swap-sequence length:    10 Hamming distance:    11
QALCS_surf> Initial E=       -56.0378022636 t=         1.2
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.41033  2.61990  2.84133
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.3927945730 for A,V=   14   1
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.37394  2.61901  2.85030
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.3927945730 after         1 quenches, t=         1.2
scan_nbrhd> Try    3 :    2 <->    3 => dE=   -0.0080727881
scan_nbrhd> Try    3 :   17 <->    4 => dE=   -0.0014423180
scan_nbrhd> Try    2 :   11 <->   17 => dE=   -0.0093224073
scan_nbrhd> Try    2 :   14 <->    5 => dE=   -0.0114490609
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4230811474 after        50 quenches t=         1.2
QALCS> Swap-sequence length:     4 Hamming distance:     6
QALCS_surf> Initial E=       -56.4230811474 t=         1.2
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35530  2.61698  2.88001
gen_sites> Generated   2 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   2 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4230811474 after         0 quenches, t=         1.2
QALCS> Final E=       -56.4230811474 t=         1.2
 Qu       6889 E=    -54.8169440853978     steps=   56 RMS= 0.16806E-02 Markov E=    -56.4230811473918     t=        1.2
QALCS> Initial E=       -54.8169440854 t=         1.2
scan_nbrhd> Try    1 :   10 <->   14 => dE=   -0.0919497726
scan_nbrhd> Try    2 :   16 <->   18 => dE=   -0.0714316953
scan_nbrhd> Try    2 :    3 <->    2 => dE=   -0.0499269671
scan_nbrhd> Try    4 :   12 <->    3 => dE=   -0.1158322745
scan_nbrhd> Try   11 :   15 <->   13 => dE=   -0.0139938464
scan_nbrhd> Try    1 :    4 <->    8 => dE=   -0.0173307130
scan_nbrhd> Try    1 :    3 <->    4 => dE=   -0.0981780642
scan_nbrhd> Try   38 :   19 <->   13 => dE=   -0.0293774284
scan_nbrhd> Try    2 :   13 <->    3 => dE=   -0.0387296359
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.3436944828 after       102 quenches t=         1.2
QALCS> Swap-sequence length:     9 Hamming distance:    10
QALCS_surf> Initial E=       -55.3436944828 t=         1.2
build_nnlists> MIN and AVE NN-counts:  3  6.526
build_nnlists> MIN, AVE, MAX NN-distances:   2.45128  2.60012  2.80675
gen_sites> Generated   1 v-site(s) of weight  5
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -55.9225883476 for A,V=    4   1
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.44740  2.61542  2.86246
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   3 atom(s) and   1 v-site(s) => NAVPAIRS=      3
QALCS_surf> New E_BEST=       -56.0295608601 for A,V=   17   1
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.38727  2.61692  2.85956
gen_sites> Generated   1 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   1 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.0295608601 after         4 quenches, t=         1.2
scan_nbrhd> Try    1 :   17 <->   13 => dE=   -0.0344453162
scan_nbrhd> Try   20 :   18 <->   17 => dE=   -0.0136071997
scan_nbrhd> Try   23 :   17 <->   15 => dE=   -0.0107548304
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.0883682064 after        84 quenches t=         1.2
QALCS> Swap-sequence length:     3 Hamming distance:     4
QALCS_surf> Initial E=       -56.0883682064 t=         1.2
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.41033  2.61400  2.87361
gen_sites> Generated   1 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   1 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.0883682064 after         0 quenches, t=         1.2
QALCS> Final E=       -56.0883682064 t=         1.2
 Qu       7080 E=    -54.6712889852894     steps=   72 RMS= 0.10852E-02 Markov E=    -56.4230811473918     t=        1.2
QALCS> Initial E=       -54.6712889853 t=         1.2
scan_nbrhd> Try    1 :    1 <->   10 => dE=   -0.1817915490
scan_nbrhd> Try    1 :    2 <->   16 => dE=   -0.1673492139
scan_nbrhd> Try    3 :   15 <->   17 => dE=   -0.0968465062
scan_nbrhd> Try   36 :   14 <->   17 => dE=   -0.0362957753
scan_nbrhd> Try    2 :   17 <->   11 => dE=   -0.0181057550
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.1716777847 after        83 quenches t=         1.3
QALCS> Swap-sequence length:     5 Hamming distance:     7
QALCS_surf> Initial E=       -55.1716777847 t=         1.3
build_nnlists> MIN and AVE NN-counts:  3  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.45371  2.60367  2.82378
gen_sites> Generated   1 v-site(s) of weight  5
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -55.9273127527 for A,V=   14   1
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.45466  2.61778  2.85286
gen_sites> Generated   1 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   1 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.9273127527 after         1 quenches, t=         1.3
scan_nbrhd> Try    3 :   14 <->   17 => dE=   -0.1079666346
scan_nbrhd> Try    3 :   11 <->   15 => dE=   -0.0053270724
scan_nbrhd> Try   21 :    4 <->   11 => dE=   -0.0056150683
scan_nbrhd> Try    3 :   10 <->   12 => dE=   -0.0008383590
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.0470598870 after        70 quenches t=         1.3
QALCS> Swap-sequence length:     4 Hamming distance:     7
QALCS_surf> Initial E=       -56.0470598870 t=         1.3
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.45804  2.62045  2.89241
gen_sites> Generated   4 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   4 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.0470598870 after         0 quenches, t=         1.3
QALCS> Final E=       -56.0470598870 t=         1.3
 Qu       7235 E=    -54.9152493285405     steps=   57 RMS= 0.16542E-02 Markov E=    -56.4230811473918     t=        1.3
QALCS> Initial E=       -54.9152493285 t=         1.3
scan_nbrhd> Try    1 :    5 <->    1 => dE=   -0.3292790214
scan_nbrhd> Try    1 :    8 <->    4 => dE=   -0.1613183052
scan_nbrhd> Try    2 :    9 <->   18 => dE=   -0.0708657989
scan_nbrhd> Try    1 :   15 <->    5 => dE=   -0.0535390955
scan_nbrhd> Try    1 :   12 <->   14 => dE=   -0.0517675923
scan_nbrhd> Try    2 :    5 <->    6 => dE=   -0.3281866496
scan_nbrhd> Try    3 :    4 <->    9 => dE=   -0.0054382577
scan_nbrhd> Try    3 :    6 <->   15 => dE=   -0.0087996045
scan_nbrhd> Try    5 :   16 <->   10 => dE=   -0.0113372540
scan_nbrhd> Try    1 :   18 <->   16 => dE=   -0.0041923211
scan_nbrhd> Try    2 :    9 <->   18 => dE=   -0.0427377360
scan_nbrhd> Try   11 :   17 <->    4 => dE=   -0.0184842948
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.0011952595 after        73 quenches t=         1.3
QALCS> Swap-sequence length:    12 Hamming distance:    10
QALCS_surf> Initial E=       -56.0011952595 t=         1.3
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.39010  2.63301  2.91089
gen_sites> Generated   1 v-site(s) of weight  6
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.3702739981 for A,V=    3   1
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.34902  2.62689  2.86077
gen_sites> Generated   2 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   2 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.3702739981 after         1 quenches, t=         1.3
scan_nbrhd> Try    3 :   14 <->   12 => dE=   -0.0143605541
scan_nbrhd> Try    2 :    3 <->    5 => dE=   -0.0064412906
scan_nbrhd> Try    1 :   13 <->   14 => dE=   -0.0249300316
scan_nbrhd> Try    1 :    5 <->    6 => dE=   -0.0064497312
scan_nbrhd> Try   38 :   11 <->   17 => dE=   -0.0226559655
scan_nbrhd> Try    2 :   15 <->   11 => dE=   -0.0000668615
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4451784324 after        87 quenches t=         1.3
QALCS> Swap-sequence length:     6 Hamming distance:     7
QALCS_surf> Initial E=       -56.4451784324 t=         1.3
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.36348  2.61170  2.85490
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4451784324 after         0 quenches, t=         1.3
QALCS> Final E=       -56.4451784324 t=         1.3
 Qu       7397 E=    -54.8164989602450     steps=   56 RMS= 0.16951E-02 Markov E=    -56.4451784324228     t=        1.3
QALCS> Initial E=       -54.8164989602 t=         1.3
scan_nbrhd> Try    1 :   11 <->   15 => dE=   -0.0922797099
scan_nbrhd> Try    1 :   15 <->    5 => dE=   -0.0722242854
scan_nbrhd> Try    1 :   10 <->    3 => dE=   -0.0560065549
scan_nbrhd> Try    1 :   12 <->   15 => dE=   -0.0125159007
scan_nbrhd> Try   27 :    4 <->    8 => dE=   -0.0810947286
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.1306201397 after        71 quenches t=         1.3
QALCS> Swap-sequence length:     5 Hamming distance:     8
QALCS_surf> Initial E=       -55.1306201397 t=         1.3
build_nnlists> MIN and AVE NN-counts:  3  6.526
build_nnlists> MIN, AVE, MAX NN-distances:   2.40780  2.59349  2.90486
gen_sites> Generated   1 v-site(s) of weight  6
QALCS_surf>   2 atom(s) and   1 v-site(s) => NAVPAIRS=      2
QALCS_surf> New E_BEST=       -55.8625256406 for A,V=   18   1
build_nnlists> MIN and AVE NN-counts:  3  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.40356  2.59964  2.92000
gen_sites> Generated   6 v-site(s) of weight  3
QALCS_surf>   1 atom(s) and   6 v-site(s) => NAVPAIRS=      6
QALCS_surf> New E_BEST=       -56.0788752660 for A,V=   19   1
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.39467  2.60353  2.89995
gen_sites> Generated   2 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   2 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.0788752660 after         8 quenches, t=         1.3
scan_nbrhd> Try    1 :    6 <->    9 => dE=   -0.0008463942
scan_nbrhd> Try    1 :   16 <->    2 => dE=   -0.0280640898
scan_nbrhd> Try    1 :    5 <->    6 => dE=   -0.0308668298
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.1386525798 after        43 quenches t=         1.3
QALCS> Swap-sequence length:     3 Hamming distance:     4
QALCS_surf> Initial E=       -56.1386525798 t=         1.3
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.39743  2.60234  2.91605
gen_sites> Generated   3 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   3 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.1386525798 after         0 quenches, t=         1.3
QALCS> Final E=       -56.1386525798 t=         1.3
 Qu       7520 E=    -55.3115673601360     steps=  136 RMS= 0.18302E-02 Markov E=    -56.4451784324228     t=        1.3
QALCS> Initial E=       -55.3115673601 t=         1.3
scan_nbrhd> Try    1 :    9 <->    4 => dE=   -0.0940233595
scan_nbrhd> Try    1 :   15 <->    5 => dE=   -0.0240289380
scan_nbrhd> Try    5 :    4 <->   16 => dE=   -0.0081272783
scan_nbrhd> Try    4 :    6 <->    4 => dE=   -0.0131009336
scan_nbrhd> Try   14 :    8 <->   11 => dE=   -0.0363143656
scan_nbrhd> Try    2 :    5 <->   15 => dE=   -0.0113128803
scan_nbrhd> Try    3 :    2 <->   12 => dE=   -0.1708907468
scan_nbrhd> Try    1 :   14 <->    5 => dE=   -0.0439681309
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.7133339930 after        71 quenches t=         1.3
QALCS> Swap-sequence length:     8 Hamming distance:    10
QALCS_surf> Initial E=       -55.7133339930 t=         1.3
build_nnlists> MIN and AVE NN-counts:  4  6.316
build_nnlists> MIN, AVE, MAX NN-distances:   2.46175  2.59738  2.82501
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   3 atom(s) and   1 v-site(s) => NAVPAIRS=      3
QALCS_surf> New E_BEST=       -55.7280361676 for A,V=   17   1
build_nnlists> MIN and AVE NN-counts:  4  6.316
build_nnlists> MIN, AVE, MAX NN-distances:   2.46672  2.59296  2.81840
gen_sites> Generated   2 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   2 v-site(s) => NAVPAIRS=      4
QALCS_surf> New E_BEST=       -55.7296709228 for A,V=   17   2
build_nnlists> MIN and AVE NN-counts:  4  6.316
build_nnlists> MIN, AVE, MAX NN-distances:   2.46856  2.59963  2.91895
gen_sites> Generated   4 v-site(s) of weight  4
QALCS_surf>   3 atom(s) and   4 v-site(s) => NAVPAIRS=     12
QALCS_surf> Refined E=       -55.7296709228 after        19 quenches, t=         1.3
scan_nbrhd> Try    4 :   19 <->   10 => dE=   -0.1228404514
scan_nbrhd> Try   32 :    3 <->   10 => dE=   -0.0471173627
scan_nbrhd> Try    4 :   16 <->    9 => dE=   -0.0013916760
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.9010204129 after        80 quenches t=         1.3
QALCS> Swap-sequence length:     3 Hamming distance:     5
QALCS_surf> Initial E=       -55.9010204129 t=         1.3
build_nnlists> MIN and AVE NN-counts:  4  6.316
build_nnlists> MIN, AVE, MAX NN-distances:   2.47441  2.59460  2.97566
gen_sites> Generated   6 v-site(s) of weight  4
QALCS_surf>   3 atom(s) and   6 v-site(s) => NAVPAIRS=     18
QALCS_surf> New E_BEST=       -55.9114476552 for A,V=   17   4
build_nnlists> MIN and AVE NN-counts:  4  6.526
build_nnlists> MIN, AVE, MAX NN-distances:   2.44006  2.61163  2.94441
gen_sites> Generated   3 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   3 v-site(s) => NAVPAIRS=      6
QALCS_surf> Refined E=       -55.9114476552 after        24 quenches, t=         1.3
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.9114476552 after        40 quenches t=         1.4
QALCS> Swap-sequence length:     0 Hamming distance:     0
QALCS_surf> Initial E=       -55.9114476552 t=         1.4
build_nnlists> MIN and AVE NN-counts:  4  6.526
build_nnlists> MIN, AVE, MAX NN-distances:   2.44006  2.61163  2.94441
gen_sites> Generated   3 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   3 v-site(s) => NAVPAIRS=      6
QALCS_surf> Refined E=       -55.9114476552 after         6 quenches, t=         1.4
QALCS> Final E=       -55.9114476552 t=         1.4
 Qu       7761 E=    -55.1279244745132     steps=  111 RMS= 0.16944E-02 Markov E=    -56.4451784324228     t=        1.4
QALCS> Initial E=       -55.1279244745 t=         1.4
scan_nbrhd> Try    1 :    4 <->    8 => dE=   -0.3458007847
scan_nbrhd> Try    3 :   11 <->   14 => dE=   -0.1243507539
scan_nbrhd> Try    3 :    5 <->   16 => dE=   -0.1414294106
scan_nbrhd> Try    2 :   10 <->    6 => dE=   -0.0063341995
scan_nbrhd> Try    2 :   12 <->   19 => dE=   -0.0260559177
scan_nbrhd> Try    2 :   17 <->   12 => dE=   -0.1008000206
scan_nbrhd> Try    3 :    6 <->    5 => dE=   -0.0170818017
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8897773633 after        56 quenches t=         1.4
QALCS> Swap-sequence length:     7 Hamming distance:     9
QALCS_surf> Initial E=       -55.8897773633 t=         1.4
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.45349  2.60598  2.92260
gen_sites> Generated   4 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   4 v-site(s) => NAVPAIRS=      8
QALCS_surf> New E_BEST=       -55.9412554058 for A,V=   14   1
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.46541  2.60337  2.88205
gen_sites> Generated   4 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   4 v-site(s) => NAVPAIRS=      8
QALCS_surf> Refined E=       -55.9412554058 after        16 quenches, t=         1.4
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.9412554058 after        40 quenches t=         1.4
QALCS> Swap-sequence length:     0 Hamming distance:     0
QALCS_surf> Initial E=       -55.9412554058 t=         1.4
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.46541  2.60337  2.88205
gen_sites> Generated   4 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   4 v-site(s) => NAVPAIRS=      8
QALCS_surf> Refined E=       -55.9412554058 after         8 quenches, t=         1.4
QALCS> Final E=       -55.9412554058 t=         1.4
 Qu       7882 E=    -54.8233053803279     steps=   61 RMS= 0.88914E-03 Markov E=    -56.4451784324228     t=        1.4
QALCS> Initial E=       -54.8233053803 t=         1.4
scan_nbrhd> Try    1 :    1 <->    4 => dE=   -0.1678038809
scan_nbrhd> Try    1 :    3 <->   13 => dE=   -0.3851292615
scan_nbrhd> Try    1 :   12 <->   11 => dE=   -0.0688951695
scan_nbrhd> Try    1 :   19 <->    3 => dE=   -0.0186468794
scan_nbrhd> Try    2 :    9 <->    1 => dE=   -0.0080914881
scan_nbrhd> Try    1 :    1 <->   12 => dE=   -0.0141012894
scan_nbrhd> Try    4 :   12 <->    6 => dE=   -0.0006911419
scan_nbrhd> Try    4 :    3 <->   19 => dE=   -0.0355500055
scan_nbrhd> Try    6 :    7 <->   17 => dE=   -0.0326514765
scan_nbrhd> Try    6 :   15 <->    7 => dE=   -0.0149856353
scan_nbrhd> Try    1 :    5 <->   12 => dE=   -0.0227965681
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.5926481764 after        68 quenches t=         1.4
QALCS> Swap-sequence length:    11 Hamming distance:    12
QALCS_surf> Initial E=       -55.5926481764 t=         1.4
build_nnlists> MIN and AVE NN-counts:  4  6.684
build_nnlists> MIN, AVE, MAX NN-distances:   2.41736  2.61223  3.02375
gen_sites> Generated   2 v-site(s) of weight  6
QALCS_surf>   2 atom(s) and   2 v-site(s) => NAVPAIRS=      4
QALCS_surf> New E_BEST=       -56.0355789883 for A,V=   14   1
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.38592  2.61741  2.87766
gen_sites> Generated   1 v-site(s) of weight  5
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.4034917262 for A,V=   16   1
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.36178  2.61787  2.85828
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4034917262 after         5 quenches, t=         1.4
scan_nbrhd> Try    1 :   19 <->    3 => dE=   -0.0165820279
scan_nbrhd> Try   30 :   14 <->    5 => dE=   -0.0107051369
scan_nbrhd> Try   34 :   17 <->    2 => dE=   -0.0104833500
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4412622411 after       105 quenches t=         1.4
QALCS> Swap-sequence length:     3 Hamming distance:     6
QALCS_surf> Initial E=       -56.4412622411 t=         1.4
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.36019  2.61166  2.85013
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4412622411 after         0 quenches, t=         1.4
QALCS> Final E=       -56.4412622411 t=         1.4
 Qu       8061 E=    -54.2033734687758     steps=   53 RMS= 0.18372E-02 Markov E=    -56.4412622410963     t=        1.4
QALCS> Initial E=       -54.2033734688 t=         1.4
scan_nbrhd> Try    1 :    2 <->   15 => dE=   -0.7565646602
scan_nbrhd> Try    1 :    4 <->    9 => dE=   -0.0742282126
scan_nbrhd> Try    1 :    8 <->   17 => dE=   -0.3687505250
scan_nbrhd> Try    1 :    5 <->   19 => dE=   -0.1547737131
scan_nbrhd> Try    1 :    7 <->    8 => dE=   -0.0076043583
scan_nbrhd> Try    2 :    8 <->    2 => dE=   -0.0017051715
scan_nbrhd> Try    1 :   18 <->    4 => dE=   -0.0710622396
scan_nbrhd> Try    1 :    3 <->   10 => dE=   -0.0037779891
scan_nbrhd> Try    3 :   12 <->    1 => dE=   -0.0096003374
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.6514406755 after        52 quenches t=         1.4
QALCS> Swap-sequence length:     9 Hamming distance:    13
QALCS_surf> Initial E=       -55.6514406755 t=         1.4
build_nnlists> MIN and AVE NN-counts:  4  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.40631  2.60702  2.90919
gen_sites> Generated   1 v-site(s) of weight  6
QALCS_surf>   2 atom(s) and   1 v-site(s) => NAVPAIRS=      2
QALCS_surf> New E_BEST=       -56.0153259265 for A,V=   11   1
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.38649  2.60811  2.82624
gen_sites> Generated   1 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   1 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.0153259265 after         2 quenches, t=         1.4
scan_nbrhd> Try    2 :   16 <->    8 => dE=   -0.0049184507
scan_nbrhd> Try    1 :    8 <->   12 => dE=   -0.0102315870
scan_nbrhd> Try    1 :    1 <->    5 => dE=   -0.0003856406
scan_nbrhd> Try    4 :   10 <->    3 => dE=   -0.0182058486
scan_nbrhd> Try    1 :    4 <->   14 => dE=   -0.0014511010
scan_nbrhd> Try   18 :   11 <->    1 => dE=   -0.0374999733
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.0880185277 after        67 quenches t=         1.4
QALCS> Swap-sequence length:     6 Hamming distance:     9
QALCS_surf> Initial E=       -56.0880185277 t=         1.4
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.40044  2.61131  2.86977
gen_sites> Generated   1 v-site(s) of weight  5
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.4200996888 for A,V=   13   1
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.37672  2.61430  2.85493
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4200996888 after         1 quenches, t=         1.4
scan_nbrhd> Try   30 :   15 <->   11 => dE=   -0.0106857598
scan_nbrhd> Try   34 :   19 <->   16 => dE=   -0.0104971495
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4412825980 after       104 quenches t=         1.4
QALCS> Swap-sequence length:     2 Hamming distance:     4
QALCS_surf> Initial E=       -56.4412825980 t=         1.4
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.36030  2.61175  2.85062
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4412825980 after         0 quenches, t=         1.4
QALCS> Final E=       -56.4412825980 t=         1.4
 Qu       8288 E=    -55.3973483914555     steps=   77 RMS= 0.13995E-02 Markov E=    -56.4412825979810     t=        1.4
QALCS> Initial E=       -55.3973483915 t=         1.4
scan_nbrhd> Try    1 :    2 <->    4 => dE=   -0.1307388435
scan_nbrhd> Try    1 :    5 <->   15 => dE=   -0.0423223148
scan_nbrhd> Try    1 :   16 <->   19 => dE=   -0.2551302576
scan_nbrhd> Try    1 :   14 <->   10 => dE=   -0.0418882988
scan_nbrhd> Try    1 :   12 <->    8 => dE=   -0.0659211994
scan_nbrhd> Try    7 :   11 <->    5 => dE=   -0.0454478796
scan_nbrhd> Try    1 :   10 <->   16 => dE=   -0.0268223306
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.0056195157 after        53 quenches t=         1.5
QALCS> Swap-sequence length:     7 Hamming distance:    10
QALCS_surf> Initial E=       -56.0056195157 t=         1.5
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.45209  2.62497  2.86915
gen_sites> Generated   3 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   3 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.0056195157 after         0 quenches, t=         1.5
QALCS> Final E=       -56.0056195157 t=         1.5
 Qu       8342 E=    -55.2830869165578     steps=   90 RMS= 0.81277E-03 Markov E=    -56.4412825979810     t=        1.5
QALCS> Initial E=       -55.2830869166 t=         1.5
scan_nbrhd> Try    2 :   15 <->   18 => dE=   -0.0579243637
scan_nbrhd> Try    1 :    3 <->   14 => dE=   -0.0208908134
scan_nbrhd> Try    2 :   13 <->   15 => dE=   -0.1622471266
scan_nbrhd> Try    1 :   16 <->   12 => dE=   -0.0155186286
scan_nbrhd> Try    2 :   17 <->   16 => dE=   -0.0495927701
scan_nbrhd> Try    4 :    5 <->   17 => dE=   -0.0780430135
scan_nbrhd> Try    1 :   18 <->    3 => dE=   -0.0166202618
scan_nbrhd> Try    1 :   14 <->    5 => dE=   -0.0006274078
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.6845513021 after        54 quenches t=         1.5
QALCS> Swap-sequence length:     8 Hamming distance:     5
QALCS_surf> Initial E=       -55.6845513021 t=         1.5
build_nnlists> MIN and AVE NN-counts:  3  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.43131  2.60828  2.94170
gen_sites> Generated   2 v-site(s) of weight  4
QALCS_surf>   1 atom(s) and   2 v-site(s) => NAVPAIRS=      2
QALCS_surf> New E_BEST=       -55.8084197585 for A,V=    1   1
build_nnlists> MIN and AVE NN-counts:  4  6.526
build_nnlists> MIN, AVE, MAX NN-distances:   2.42014  2.61463  2.96969
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   1 v-site(s) => NAVPAIRS=      2
QALCS_surf> Refined E=       -55.8084197585 after         4 quenches, t=         1.5
scan_nbrhd> Try    1 :    5 <->   14 => dE=   -0.0017261176
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8101458761 after        41 quenches t=         1.5
QALCS> Swap-sequence length:     1 Hamming distance:     2
QALCS_surf> Initial E=       -55.8101458761 t=         1.5
build_nnlists> MIN and AVE NN-counts:  4  6.526
build_nnlists> MIN, AVE, MAX NN-distances:   2.42660  2.61414  2.99068
gen_sites> Generated   2 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   2 v-site(s) => NAVPAIRS=      4
QALCS_surf> Refined E=       -55.8101458761 after         4 quenches, t=         1.5
QALCS> Final E=       -55.8101458761 t=         1.5
 Qu       8446 E=    -55.3083155851289     steps=   79 RMS= 0.14038E-02 Markov E=    -56.4412825979810     t=        1.5
QALCS> Initial E=       -55.3083155851 t=         1.5
scan_nbrhd> Try    1 :   12 <->   10 => dE=   -0.1683775320
scan_nbrhd> Try    1 :   10 <->    2 => dE=   -0.0235944124
scan_nbrhd> Try    1 :    8 <->   11 => dE=   -0.1789098349
scan_nbrhd> Try    1 :    9 <->    7 => dE=   -0.0022164180
scan_nbrhd> Try   22 :   15 <->    5 => dE=   -0.0250223595
scan_nbrhd> Try    1 :   11 <->    9 => dE=   -0.0091087523
scan_nbrhd> Try    1 :    7 <->   13 => dE=   -0.0018151288
scan_nbrhd> Try    1 :   13 <->   15 => dE=   -0.0008167870
scan_nbrhd> Try    3 :   14 <->   10 => dE=   -0.0008758183
scan_nbrhd> Try    1 :   15 <->   13 => dE=   -0.1233827943
scan_nbrhd> Try    3 :   13 <->    8 => dE=   -0.0858476303
scan_nbrhd> Try   11 :    8 <->   14 => dE=   -0.0077296795
scan_nbrhd> Try    1 :    6 <->   11 => dE=   -0.0634403716
scan_nbrhd> Try   26 :   17 <->   15 => dE=   -0.0007237732
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.0001768771 after       114 quenches t=         1.5
QALCS> Swap-sequence length:    14 Hamming distance:     8
QALCS_surf> Initial E=       -56.0001768771 t=         1.5
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.44356  2.61753  2.87974
gen_sites> Generated   2 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   2 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.0001768771 after         0 quenches, t=         1.5
QALCS> Final E=       -56.0001768771 t=         1.5
 Qu       8561 E=    -55.2479410668235     steps=   87 RMS= 0.13178E-02 Markov E=    -56.4412825979810     t=        1.5
QALCS> Initial E=       -55.2479410668 t=         1.5
scan_nbrhd> Try    1 :   14 <->    7 => dE=   -0.1854453235
scan_nbrhd> Try    4 :    3 <->    8 => dE=   -0.0138966124
scan_nbrhd> Try    1 :    8 <->   12 => dE=   -0.0680089804
scan_nbrhd> Try    1 :    5 <->    3 => dE=   -0.0959143097
scan_nbrhd> Try    1 :   10 <->    5 => dE=   -0.0512560473
scan_nbrhd> Try    5 :   19 <->   18 => dE=   -0.0481815066
scan_nbrhd> Try    7 :    7 <->    8 => dE=   -0.0159706365
scan_nbrhd> Try    1 :   12 <->    7 => dE=   -0.0495735625
scan_nbrhd> Try    4 :   11 <->    6 => dE=   -0.0048543077
scan_nbrhd> Try    1 :   16 <->   10 => dE=   -0.0719648065
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8530071600 after        66 quenches t=         1.5
QALCS> Swap-sequence length:    10 Hamming distance:    10
QALCS_surf> Initial E=       -55.8530071600 t=         1.5
build_nnlists> MIN and AVE NN-counts:  4  6.526
build_nnlists> MIN, AVE, MAX NN-distances:   2.43664  2.60309  2.92828
gen_sites> Generated   2 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   2 v-site(s) => NAVPAIRS=      4
QALCS_surf> Refined E=       -55.8530071600 after         4 quenches, t=         1.5
QALCS> Final E=       -55.8530071600 t=         1.5
 Qu       8632 E=    -53.8062997527984     steps=  101 RMS= 0.16533E-02 Markov E=    -56.4412825979810     t=        1.5
QALCS> Initial E=       -53.8062997528 t=         1.5
scan_nbrhd> Try    1 :    4 <->   14 => dE=   -0.3811575716
scan_nbrhd> Try    1 :    2 <->   13 => dE=   -0.1237545502
scan_nbrhd> Try    2 :    6 <->   11 => dE=   -0.0594654381
scan_nbrhd> Try    2 :    9 <->   17 => dE=   -0.0066391659
scan_nbrhd> Try    4 :    3 <->   19 => dE=   -0.1090730882
scan_nbrhd> Try    2 :   15 <->   16 => dE=   -0.1272079272
scan_nbrhd> Try    1 :   17 <->    9 => dE=   -0.0025698840
scan_nbrhd> Try    3 :   18 <->   17 => dE=   -0.6808651708
scan_nbrhd> Try    1 :   11 <->   15 => dE=   -0.0774447933
scan_nbrhd> Try    3 :    1 <->   11 => dE=   -0.1485344136
scan_nbrhd> Try    1 :    5 <->   12 => dE=   -0.0382667746
scan_nbrhd> Try    1 :   16 <->    5 => dE=   -0.0923844721
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.6536630023 after        62 quenches t=         1.5
QALCS> Swap-sequence length:    12 Hamming distance:    14
QALCS_surf> Initial E=       -55.6536630023 t=         1.5
build_nnlists> MIN and AVE NN-counts:  4  6.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.44433  2.59184  3.00038
gen_sites> Generated   5 v-site(s) of weight  4
QALCS_surf>   4 atom(s) and   5 v-site(s) => NAVPAIRS=     20
QALCS_surf> New E_BEST=       -55.7124037742 for A,V=   17   1
QALCS_surf> New E_BEST=       -55.7226789666 for A,V=   17   2
QALCS_surf> New E_BEST=       -55.7738089341 for A,V=   17   5
build_nnlists> MIN and AVE NN-counts:  4  6.316
build_nnlists> MIN, AVE, MAX NN-distances:   2.42641  2.59835  2.88205
gen_sites> Generated   4 v-site(s) of weight  4
QALCS_surf>   4 atom(s) and   4 v-site(s) => NAVPAIRS=     16
QALCS_surf> New E_BEST=       -55.8743443757 for A,V=    5   1
QALCS_surf> New E_BEST=       -55.8785636803 for A,V=    5   4
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.49081  2.59742  2.79504
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   1 v-site(s) => NAVPAIRS=      2
QALCS_surf> Refined E=       -55.8785636803 after        38 quenches, t=         1.5
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8785636803 after        40 quenches t=         1.5
QALCS> Swap-sequence length:     0 Hamming distance:     0
QALCS_surf> Initial E=       -55.8785636803 t=         1.5
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.49081  2.59742  2.79504
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   1 v-site(s) => NAVPAIRS=      2
QALCS_surf> Refined E=       -55.8785636803 after         2 quenches, t=         1.5
QALCS> Final E=       -55.8785636803 t=         1.5
 Qu       8775 E=    -54.5629104423281     steps=   90 RMS= 0.13375E-02 Markov E=    -56.4412825979810     t=        1.5
QALCS> Initial E=       -54.5629104423 t=         1.5
scan_nbrhd> Try    1 :    5 <->    4 => dE=   -0.5724035601
scan_nbrhd> Try    1 :    7 <->    1 => dE=   -0.0855511760
scan_nbrhd> Try    1 :   19 <->   18 => dE=   -0.2113306468
scan_nbrhd> Try    5 :   17 <->    3 => dE=   -0.0075393268
scan_nbrhd> Try    5 :   10 <->    2 => dE=   -0.0287302333
scan_nbrhd> Try    1 :   13 <->   19 => dE=   -0.4113630906
scan_nbrhd> Try    1 :    8 <->   17 => dE=   -0.0245582589
scan_nbrhd> Try   13 :    9 <->    8 => dE=   -0.0103896675
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.9147764023 after        68 quenches t=         1.6
QALCS> Swap-sequence length:     8 Hamming distance:    12
QALCS_surf> Initial E=       -55.9147764023 t=         1.6
build_nnlists> MIN and AVE NN-counts:  4  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.46041  2.62038  2.87048
gen_sites> Generated   4 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   4 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.9147764023 after         0 quenches, t=         1.6
QALCS> Final E=       -55.9147764023 t=         1.6
 Qu       8844 E=    -55.4102142760437     steps=   69 RMS= 0.15717E-02 Markov E=    -56.4412825979810     t=        1.6
QALCS> Initial E=       -55.4102142760 t=         1.6
scan_nbrhd> Try    1 :   12 <->   16 => dE=   -0.1285247936
scan_nbrhd> Try    1 :   19 <->    6 => dE=   -0.0347072121
scan_nbrhd> Try    1 :   18 <->   13 => dE=   -0.1920189988
scan_nbrhd> Try    4 :   15 <->   19 => dE=   -0.0031596222
scan_nbrhd> Try    8 :   19 <->   10 => dE=   -0.0030226714
scan_nbrhd> Try   34 :   16 <->    3 => dE=   -0.0198323604
scan_nbrhd> Try    3 :    3 <->   19 => dE=   -0.0005059304
scan_nbrhd> Try    1 :   19 <->   15 => dE=   -0.0037145433
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.7957004083 after        93 quenches t=         1.6
QALCS> Swap-sequence length:     8 Hamming distance:     8
QALCS_surf> Initial E=       -55.7957004083 t=         1.6
build_nnlists> MIN and AVE NN-counts:  3  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.41036  2.61343  2.85982
gen_sites> Generated   1 v-site(s) of weight  6
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.4083711262 for A,V=    1   1
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35457  2.61766  2.87477
gen_sites> Generated   7 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   7 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4083711262 after         1 quenches, t=         1.6
scan_nbrhd> Try    1 :    1 <->    3 => dE=   -0.0003441164
scan_nbrhd> Try    2 :   17 <->    9 => dE=   -0.0264413028
scan_nbrhd> Try    1 :   10 <->   12 => dE=   -0.0248800117
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4600365571 after        44 quenches t=         1.6
QALCS> Swap-sequence length:     3 Hamming distance:     6
QALCS_surf> Initial E=       -56.4600365571 t=         1.6
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35715  2.61046  2.84982
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4600365571 after         0 quenches, t=         1.6
QALCS> Final E=       -56.4600365571 t=         1.6
 Qu       8983 E=    -54.9042328710394     steps=   64 RMS= 0.19583E-02 Markov E=    -56.4600365571164     t=        1.6
QALCS> Initial E=       -54.9042328710 t=         1.6
scan_nbrhd> Try    1 :    4 <->    5 => dE=   -0.2477664706
scan_nbrhd> Try    1 :    8 <->   17 => dE=   -0.0633149756
scan_nbrhd> Try    1 :   13 <->   18 => dE=   -0.2360543624
scan_nbrhd> Try    1 :    6 <->   19 => dE=   -0.0085704828
scan_nbrhd> Try    1 :   15 <->    8 => dE=   -0.0094203650
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.4693595274 after        45 quenches t=         1.6
QALCS> Swap-sequence length:     5 Hamming distance:     8
QALCS_surf> Initial E=       -55.4693595274 t=         1.6
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.42837  2.61890  2.91039
gen_sites> Generated   2 v-site(s) of weight  4
QALCS_surf>   3 atom(s) and   2 v-site(s) => NAVPAIRS=      6
QALCS_surf> Refined E=       -55.4693595274 after         6 quenches, t=         1.6
QALCS> Final E=       -55.4693595274 t=         1.6
 Qu       9035 E=    -55.1861786183806     steps=   95 RMS= 0.17823E-02 Markov E=    -56.4600365571164     t=        1.6
QALCS> Initial E=       -55.1861786184 t=         1.6
scan_nbrhd> Try    1 :   19 <->   15 => dE=   -0.1153549593
scan_nbrhd> Try    1 :   12 <->   10 => dE=   -0.0325173069
scan_nbrhd> Try    1 :   11 <->    4 => dE=   -0.0956481149
scan_nbrhd> Try    1 :   17 <->   13 => dE=   -0.0202609125
scan_nbrhd> Try    1 :   10 <->   12 => dE=   -0.1983927003
scan_nbrhd> Try    6 :    3 <->    7 => dE=   -0.0147048526
scan_nbrhd> Try    1 :   15 <->   19 => dE=   -0.1176351959
scan_nbrhd> Try    3 :   18 <->   11 => dE=   -0.0907596091
scan_nbrhd> Try    6 :    5 <->   17 => dE=   -0.0812861818
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.9527384518 after        61 quenches t=         1.6
QALCS> Swap-sequence length:     9 Hamming distance:     7
QALCS_surf> Initial E=       -55.9527384518 t=         1.6
build_nnlists> MIN and AVE NN-counts:  4  6.474
build_nnlists> MIN, AVE, MAX NN-distances:   2.46046  2.60598  2.96490
gen_sites> Generated   3 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   3 v-site(s) => NAVPAIRS=      6
QALCS_surf> Refined E=       -55.9527384518 after         6 quenches, t=         1.6
QALCS> Final E=       -55.9527384518 t=         1.6
 Qu       9103 E=    -55.4593502000050     steps=   66 RMS= 0.17713E-02 Markov E=    -56.4600365571164     t=        1.6
QALCS> Initial E=       -55.4593502000 t=         1.6
scan_nbrhd> Try    1 :   13 <->    3 => dE=   -0.0990298377
scan_nbrhd> Try    1 :   14 <->    6 => dE=   -0.1404606458
scan_nbrhd> Try    1 :   19 <->   15 => dE=   -0.0046649173
scan_nbrhd> Try    2 :   15 <->    5 => dE=   -0.0082820531
scan_nbrhd> Try    8 :    5 <->   10 => dE=   -0.0111571186
scan_nbrhd> Try   15 :   16 <->   19 => dE=   -0.1283158767
scan_nbrhd> Try    1 :    3 <->    1 => dE=   -0.0007146783
scan_nbrhd> Try    3 :    9 <->    3 => dE=   -0.0256922780
scan_nbrhd> Try    3 :   10 <->   16 => dE=   -0.0001610206
scan_nbrhd> Try    1 :    7 <->   14 => dE=   -0.0280962311
scan_nbrhd> Try   33 :   17 <->   13 => dE=   -0.0013951290
scan_nbrhd> Try    2 :   14 <->   17 => dE=   -0.0314766005
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.9387965865 after       111 quenches t=         1.6
QALCS> Swap-sequence length:    12 Hamming distance:    10
QALCS_surf> Initial E=       -55.9387965865 t=         1.6
build_nnlists> MIN and AVE NN-counts:  3  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.38813  2.60880  2.95523
gen_sites> Generated   1 v-site(s) of weight  5
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.4018078263 for A,V=    4   1
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.36554  2.61996  2.91312
gen_sites> Generated  15 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and  15 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4018078263 after         1 quenches, t=         1.6
scan_nbrhd> Try    1 :    8 <->    9 => dE=   -0.0122901870
scan_nbrhd> Try   26 :   19 <->   15 => dE=   -0.0260866310
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4401846444 after        67 quenches t=         1.6
QALCS> Swap-sequence length:     2 Hamming distance:     4
QALCS_surf> Initial E=       -56.4401846444 t=         1.6
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35764  2.61620  2.85288
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4401846444 after         0 quenches, t=         1.6
QALCS> Final E=       -56.4401846444 t=         1.6
 Qu       9283 E=    -55.6721146004522     steps=   94 RMS= 0.16707E-02 Markov E=    -56.4401846443548     t=        1.6
QALCS> Initial E=       -55.6721146005 t=         1.6
scan_nbrhd> Try    1 :    1 <->   10 => dE=   -0.1110360047
scan_nbrhd> Try    1 :   17 <->    7 => dE=   -0.0857245442
scan_nbrhd> Try    8 :    3 <->   14 => dE=   -0.0285452821
scan_nbrhd> Try    6 :   15 <->    8 => dE=   -0.0914983455
scan_nbrhd> Try   12 :   13 <->    1 => dE=   -0.0528604742
scan_nbrhd> Try    6 :    2 <->   13 => dE=   -0.0009581540
scan_nbrhd> Try   18 :    4 <->   15 => dE=   -0.0003750603
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.0431124653 after        92 quenches t=         1.6
QALCS> Swap-sequence length:     7 Hamming distance:    10
QALCS_surf> Initial E=       -56.0431124653 t=         1.6
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.39741  2.61967  2.87261
gen_sites> Generated   3 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   3 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.0431124653 after         0 quenches, t=         1.6
QALCS> Final E=       -56.0431124653 t=         1.6
 Qu       9376 E=    -55.4645629112911     steps=   80 RMS= 0.16443E-02 Markov E=    -56.4401846443548     t=        1.6
QALCS> Initial E=       -55.4645629113 t=         1.6
scan_nbrhd> Try    1 :   16 <->   17 => dE=   -0.2008706833
scan_nbrhd> Try    1 :    9 <->    2 => dE=   -0.1532332714
scan_nbrhd> Try    1 :   14 <->    4 => dE=   -0.0779422644
scan_nbrhd> Try   21 :    7 <->    3 => dE=   -0.0168388241
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.9134479545 after        64 quenches t=         1.7
QALCS> Swap-sequence length:     4 Hamming distance:     8
QALCS_surf> Initial E=       -55.9134479545 t=         1.7
build_nnlists> MIN and AVE NN-counts:  3  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.39480  2.61076  2.79809
gen_sites> Generated   1 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   1 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.9134479545 after         0 quenches, t=         1.7
QALCS> Final E=       -55.9134479545 t=         1.7
 Qu       9441 E=    -55.0428009766614     steps=   91 RMS= 0.19040E-02 Markov E=    -56.4401846443548     t=        1.7
QALCS> Initial E=       -55.0428009767 t=         1.7
scan_nbrhd> Try    1 :    2 <->   14 => dE=   -0.1327291275
scan_nbrhd> Try    1 :    4 <->   18 => dE=   -0.0476667941
scan_nbrhd> Try    2 :   17 <->    9 => dE=   -0.0019692354
scan_nbrhd> Try    1 :    9 <->   17 => dE=   -0.8201952704
scan_nbrhd> Try    1 :   14 <->    9 => dE=   -0.2048237327
scan_nbrhd> Try    1 :   15 <->   16 => dE=   -0.0224367961
scan_nbrhd> Try    4 :    8 <->    4 => dE=   -0.0059300837
scan_nbrhd> Try    1 :    6 <->    2 => dE=   -0.0826465203
scan_nbrhd> Try    1 :   17 <->    7 => dE=   -0.0481539425
scan_nbrhd> Try    1 :    3 <->    5 => dE=   -0.0328577324
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4422102117 after        54 quenches t=         1.7
QALCS> Swap-sequence length:    10 Hamming distance:    11
QALCS_surf> Initial E=       -56.4422102117 t=         1.7
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35918  2.61064  2.83408
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4422102117 after         0 quenches, t=         1.7
QALCS> Final E=       -56.4422102117 t=         1.7
 Qu       9496 E=    -55.5765070937900     steps=   95 RMS= 0.13634E-02 Markov E=    -56.4422102116963     t=        1.7
QALCS> Initial E=       -55.5765070938 t=         1.7
scan_nbrhd> Try    1 :   12 <->   14 => dE=   -0.0320888929
scan_nbrhd> Try    1 :    2 <->    3 => dE=   -0.0254381570
scan_nbrhd> Try    7 :   18 <->   17 => dE=   -0.0061139661
scan_nbrhd> Try    5 :    3 <->    6 => dE=   -0.0014524580
scan_nbrhd> Try   15 :    6 <->   19 => dE=   -0.1572937850
scan_nbrhd> Try    1 :    5 <->    8 => dE=   -0.0227517499
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8216461027 after        70 quenches t=         1.7
QALCS> Swap-sequence length:     6 Hamming distance:     8
QALCS_surf> Initial E=       -55.8216461027 t=         1.7
build_nnlists> MIN and AVE NN-counts:  3  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.40885  2.61408  2.83906
gen_sites> Generated   1 v-site(s) of weight  5
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.3888559547 for A,V=   10   1
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.36850  2.61652  2.83962
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.3888559547 after         1 quenches, t=         1.7
scan_nbrhd> Try    2 :    9 <->    6 => dE=   -0.0213979879
scan_nbrhd> Try    1 :   17 <->    9 => dE=   -0.0087114997
scan_nbrhd> Try    1 :    6 <->    2 => dE=   -0.0108981581
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4298636004 after        44 quenches t=         1.7
QALCS> Swap-sequence length:     3 Hamming distance:     2
QALCS_surf> Initial E=       -56.4298636004 t=         1.7
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35724  2.61161  2.84145
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4298636004 after         0 quenches, t=         1.7
QALCS> Final E=       -56.4298636004 t=         1.7
 Qu       9612 E=    -55.5058185629287     steps=   76 RMS= 0.15224E-02 Markov E=    -56.4298636004491     t=        1.7
QALCS> Initial E=       -55.5058185629 t=         1.7
scan_nbrhd> Try    1 :    9 <->   18 => dE=   -0.1651655899
scan_nbrhd> Try    2 :   19 <->   15 => dE=   -0.0059218839
scan_nbrhd> Try    5 :    8 <->    6 => dE=   -0.0267005205
scan_nbrhd> Try    3 :    4 <->   12 => dE=   -0.1308130701
scan_nbrhd> Try    6 :    7 <->    3 => dE=   -0.0153210063
scan_nbrhd> Try    3 :   10 <->   17 => dE=   -0.0243341764
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8740748100 after        60 quenches t=         1.7
QALCS> Swap-sequence length:     6 Hamming distance:    12
QALCS_surf> Initial E=       -55.8740748100 t=         1.7
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.44498  2.61834  3.01028
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   1 v-site(s) => NAVPAIRS=      2
QALCS_surf> New E_BEST=       -56.0081863819 for A,V=    3   1
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.38353  2.61539  3.02200
gen_sites> Generated   1 v-site(s) of weight  6
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.2968225149 for A,V=   11   1
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35361  2.62014  2.90366
gen_sites> Generated   2 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   2 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.2968225149 after         3 quenches, t=         1.7
scan_nbrhd> Try    1 :    3 <->    4 => dE=   -0.0082761865
scan_nbrhd> Try    1 :   18 <->    9 => dE=   -0.0263721262
scan_nbrhd> Try    1 :    6 <->    7 => dE=   -0.0222994785
scan_nbrhd> Try    2 :   14 <->   18 => dE=   -0.0046619086
scan_nbrhd> Try    1 :    7 <->   19 => dE=   -0.0028034663
scan_nbrhd> Try    2 :   15 <->    8 => dE=   -0.0082797082
scan_nbrhd> Try    1 :    9 <->   10 => dE=   -0.0012942310
scan_nbrhd> Try   33 :   16 <->   15 => dE=   -0.0289888006
scan_nbrhd> Try    1 :    8 <->    5 => dE=   -0.0035804196
scan_nbrhd> Try    4 :    4 <->    7 => dE=   -0.0059875118
scan_nbrhd> Try    3 :    5 <->   14 => dE=   -0.0161242461
scan_nbrhd> Try   40 :   15 <->    8 => dE=   -0.0055390240
scan_nbrhd> Try    4 :   14 <->    4 => dE=   -0.0049816078
scan_nbrhd> Try    1 :    7 <->   16 => dE=   -0.0007371221
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4367483520 after       135 quenches t=         1.7
QALCS> Swap-sequence length:    14 Hamming distance:     9
QALCS_surf> Initial E=       -56.4367483520 t=         1.7
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.34466  2.61329  2.83548
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4367483520 after         0 quenches, t=         1.7
QALCS> Final E=       -56.4367483520 t=         1.7
 Qu       9811 E=    -54.8892038552968     steps=   47 RMS= 0.19471E-02 Markov E=    -56.4367483519962     t=        1.7
QALCS> Initial E=       -54.8892038553 t=         1.7
scan_nbrhd> Try    1 :   10 <->   14 => dE=   -0.1520971434
scan_nbrhd> Try    1 :   12 <->    5 => dE=   -0.3697226730
scan_nbrhd> Try    1 :    2 <->    9 => dE=   -0.0758026645
scan_nbrhd> Try    1 :   18 <->    6 => dE=   -0.0615564604
scan_nbrhd> Try    1 :   19 <->    7 => dE=   -0.0889030279
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.6372858246 after        45 quenches t=         1.7
QALCS> Swap-sequence length:     5 Hamming distance:    10
QALCS_surf> Initial E=       -55.6372858246 t=         1.7
build_nnlists> MIN and AVE NN-counts:  3  6.632
build_nnlists> MIN, AVE, MAX NN-distances:   2.44719  2.61402  2.86338
gen_sites> Generated  14 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and  14 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.6372858246 after         0 quenches, t=         1.7
QALCS> Final E=       -55.6372858246 t=         1.7
 Qu       9857 E=    -55.6471603017556     steps=  127 RMS= 0.18671E-02 Markov E=    -56.4367483519962     t=        1.7
QALCS> Initial E=       -55.6471603018 t=         1.7
scan_nbrhd> Try    1 :   13 <->   10 => dE=   -0.0613178398
scan_nbrhd> Try    1 :    6 <->   19 => dE=   -0.0302557710
scan_nbrhd> Try    1 :   17 <->    3 => dE=   -0.0667142957
scan_nbrhd> Try    1 :    4 <->   18 => dE=   -0.0263468717
scan_nbrhd> Try    7 :   14 <->   13 => dE=   -0.0246755398
scan_nbrhd> Try   14 :    5 <->    4 => dE=   -0.0408841025
scan_nbrhd> Try    5 :   18 <->   14 => dE=   -0.2345685968
scan_nbrhd> Try    1 :   16 <->   17 => dE=   -0.0165350124
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.1484583315 after        71 quenches t=         1.7
QALCS> Swap-sequence length:     8 Hamming distance:     7
QALCS_surf> Initial E=       -56.1484583315 t=         1.7
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.40092  2.60955  2.94853
gen_sites> Generated   1 v-site(s) of weight  5
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.3869894217 for A,V=    4   1
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.37083  2.61229  2.87887
gen_sites> Generated   4 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   4 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.3869894217 after         1 quenches, t=         1.7
scan_nbrhd> Try    1 :   13 <->    5 => dE=   -0.0323419963
scan_nbrhd> Try   25 :   11 <->   16 => dE=   -0.0258292695
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4451606874 after        66 quenches t=         1.8
QALCS> Swap-sequence length:     2 Hamming distance:     4
QALCS_surf> Initial E=       -56.4451606874 t=         1.8
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.36382  2.61177  2.85565
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4451606874 after         0 quenches, t=         1.8
QALCS> Final E=       -56.4451606874 t=         1.8
 Qu       9996 E=    -55.4735417208088     steps=   60 RMS= 0.16233E-02 Markov E=    -56.4451606874217     t=        1.8
QALCS> Initial E=       -55.4735417208 t=         1.8
scan_nbrhd> Try    1 :   14 <->    6 => dE=   -0.0814347304
scan_nbrhd> Try    1 :    3 <->   12 => dE=   -0.0697258725
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.6247023237 after        42 quenches t=         1.8
QALCS> Swap-sequence length:     2 Hamming distance:     4
QALCS_surf> Initial E=       -55.6247023237 t=         1.8
build_nnlists> MIN and AVE NN-counts:  3  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.46255  2.60660  2.85378
gen_sites> Generated   6 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   6 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.6247023237 after         0 quenches, t=         1.8
QALCS> Final E=       -55.6247023237 t=         1.8
 Qu      10039 E=    -56.3703186026234     steps=  144 RMS= 0.19049E-02 Markov E=    -56.4451606874217     t=        1.8
QALCS> Initial E=       -56.3703186026 t=         1.8
scan_nbrhd> Try    1 :   10 <->   18 => dE=   -0.0216420907
scan_nbrhd> Try    2 :    7 <->   11 => dE=   -0.0247748675
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4167355608 after        43 quenches t=         1.8
QALCS> Swap-sequence length:     2 Hamming distance:     4
QALCS_surf> Initial E=       -56.4167355608 t=         1.8
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35616  2.61506  2.91597
gen_sites> Generated   2 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   2 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4167355608 after         0 quenches, t=         1.8
QALCS> Final E=       -56.4167355608 t=         1.8
 Qu      10083 E=    -56.2762987844560     steps=  120 RMS= 0.14956E-02 Markov E=    -56.4167355608269     t=        1.8
QALCS> Initial E=       -56.2762987845 t=         1.8
scan_nbrhd> Try    1 :    9 <->   14 => dE=   -0.1026293863
scan_nbrhd> Try    1 :   18 <->   10 => dE=   -0.0293544766
scan_nbrhd> Try    1 :   12 <->    3 => dE=   -0.0003052643
scan_nbrhd> Try    6 :    3 <->    2 => dE=   -0.0046468330
scan_nbrhd> Try   31 :    4 <->   12 => dE=   -0.0183398216
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4315745662 after        80 quenches t=         1.8
QALCS> Swap-sequence length:     5 Hamming distance:     7
QALCS_surf> Initial E=       -56.4315745662 t=         1.8
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35670  2.61492  2.85469
gen_sites> Generated   3 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   3 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4315745662 after         0 quenches, t=         1.8
QALCS> Final E=       -56.4315745662 t=         1.8
 Qu      10164 E=    -55.6071751056463     steps=   92 RMS= 0.16185E-02 Markov E=    -56.4315745662129     t=        1.8
QALCS> Initial E=       -55.6071751056 t=         1.8
scan_nbrhd> Try    1 :    2 <->    3 => dE=   -0.0758886593
scan_nbrhd> Try    1 :   10 <->   15 => dE=   -0.0643881553
scan_nbrhd> Try    1 :   15 <->   13 => dE=   -0.0458900177
scan_nbrhd> Try    2 :    5 <->    4 => dE=   -0.0290476057
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8223895437 after        45 quenches t=         1.8
QALCS> Swap-sequence length:     4 Hamming distance:     6
QALCS_surf> Initial E=       -55.8223895437 t=         1.8
build_nnlists> MIN and AVE NN-counts:  4  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.43764  2.62093  2.86832
gen_sites> Generated   2 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   2 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.8223895437 after         0 quenches, t=         1.8
QALCS> Final E=       -55.8223895437 t=         1.8
 Qu      10210 E=    -55.0576355824953     steps=   94 RMS= 0.17980E-02 Markov E=    -56.4315745662129     t=        1.8
QALCS> Initial E=       -55.0576355825 t=         1.8
scan_nbrhd> Try    1 :   12 <->    7 => dE=   -0.3374390741
scan_nbrhd> Try   16 :   16 <->    2 => dE=   -0.0399361875
scan_nbrhd> Try    1 :    4 <->   10 => dE=   -0.0091522004
scan_nbrhd> Try    2 :   11 <->   16 => dE=   -0.3157446003
scan_nbrhd> Try    7 :   17 <->    9 => dE=   -0.0135601682
scan_nbrhd> Try    2 :    6 <->    4 => dE=   -0.0047584432
scan_nbrhd> Try   15 :    4 <->   12 => dE=   -0.0093205998
scan_nbrhd> Try    4 :    9 <->   17 => dE=   -0.5745168311
scan_nbrhd> Try    1 :   16 <->   11 => dE=   -0.0235867916
scan_nbrhd> Try    1 :   12 <->    9 => dE=   -0.0409836082
scan_nbrhd> Try   28 :    7 <->    5 => dE=   -0.0159501721
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4425842590 after       118 quenches t=         1.8
QALCS> Swap-sequence length:    11 Hamming distance:     8
QALCS_surf> Initial E=       -56.4425842590 t=         1.8
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35978  2.61081  2.83521
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4425842590 after         0 quenches, t=         1.8
QALCS> Final E=       -56.4425842590 t=         1.8
 Qu      10329 E=    -55.1816413296492     steps=   76 RMS= 0.19243E-02 Markov E=    -56.4425842590485     t=        1.8
QALCS> Initial E=       -55.1816413296 t=         1.8
scan_nbrhd> Try    1 :    1 <->   18 => dE=   -0.3320531062
scan_nbrhd> Try    1 :    3 <->    7 => dE=   -0.0476426099
scan_nbrhd> Try    1 :    9 <->   12 => dE=   -0.0162428287
scan_nbrhd> Try    9 :   14 <->    6 => dE=   -0.0012686183
scan_nbrhd> Try    1 :   10 <->   16 => dE=   -0.0079140735
scan_nbrhd> Try    2 :   13 <->    3 => dE=   -0.0217136882
scan_nbrhd> Try    2 :   12 <->    9 => dE=   -0.0155095098
scan_nbrhd> Try   17 :    5 <->   13 => dE=   -0.0031201973
scan_nbrhd> Try    3 :   16 <->    5 => dE=   -0.0326115213
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.6597174829 after        77 quenches t=         1.8
QALCS> Swap-sequence length:     9 Hamming distance:     8
QALCS_surf> Initial E=       -55.6597174829 t=         1.8
build_nnlists> MIN and AVE NN-counts:  4  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.41886  2.61060  2.83118
gen_sites> Generated   1 v-site(s) of weight  5
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.0491244473 for A,V=    7   1
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.39780  2.61113  2.87456
gen_sites> Generated   1 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   1 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.0491244473 after         1 quenches, t=         1.8
scan_nbrhd> Try    1 :    9 <->   12 => dE=   -0.0437104365
scan_nbrhd> Try    4 :    3 <->   10 => dE=   -0.0228000792
scan_nbrhd> Try   30 :    8 <->    4 => dE=   -0.0288914581
scan_nbrhd> Try    1 :    5 <->   15 => dE=   -0.0026333020
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.1471597231 after        76 quenches t=         1.8
QALCS> Swap-sequence length:     4 Hamming distance:     8
QALCS_surf> Initial E=       -56.1471597231 t=         1.8
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.39196  2.60575  2.83790
gen_sites> Generated   3 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   3 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.1471597231 after         0 quenches, t=         1.8
QALCS> Final E=       -56.1471597231 t=         1.8
 Qu      10484 E=    -54.2115197546347     steps=   53 RMS= 0.15778E-02 Markov E=    -56.4425842590485     t=        1.8
QALCS> Initial E=       -54.2115197546 t=         1.8
scan_nbrhd> Try    1 :   18 <->    1 => dE=   -0.3403221437
scan_nbrhd> Try    1 :   15 <->   16 => dE=   -0.1730753298
scan_nbrhd> Try    1 :   10 <->   18 => dE=   -0.1527631790
scan_nbrhd> Try    3 :   13 <->    9 => dE=   -0.1028007089
scan_nbrhd> Try    3 :    6 <->    3 => dE=   -0.0223135892
scan_nbrhd> Try    3 :   19 <->    5 => dE=   -0.0290569121
scan_nbrhd> Try    8 :    5 <->    8 => dE=   -0.0124720798
scan_nbrhd> Try    3 :    7 <->   19 => dE=   -0.0046736067
scan_nbrhd> Try    4 :   17 <->   10 => dE=   -0.0067646044
scan_nbrhd> Try    1 :   10 <->   13 => dE=   -0.0128596562
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.0686215645 after        68 quenches t=         1.8
QALCS> Swap-sequence length:    10 Hamming distance:    12
QALCS_surf> Initial E=       -55.0686215645 t=         1.8
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.44247  2.61119  2.85831
gen_sites> Generated   3 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   3 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.0686215645 after         0 quenches, t=         1.8
QALCS> Final E=       -55.0686215645 t=         1.8
 Qu      10553 E=    -54.2663033881764     steps=   76 RMS= 0.19606E-02 Markov E=    -56.4425842590485     t=        1.9
QALCS> Initial E=       -54.2663033882 t=         1.9
scan_nbrhd> Try    1 :   19 <->   14 => dE=   -0.2132824946
scan_nbrhd> Try    1 :    1 <->    5 => dE=   -0.3435296467
scan_nbrhd> Try    1 :    4 <->    6 => dE=   -0.1764810419
scan_nbrhd> Try    1 :   13 <->   15 => dE=   -0.0937287056
scan_nbrhd> Try    1 :   11 <->    7 => dE=   -0.0025580237
scan_nbrhd> Try    3 :   12 <->   11 => dE=   -0.0551939262
scan_nbrhd> Try    8 :    8 <->    4 => dE=   -0.0044780427
scan_nbrhd> Try   18 :    3 <->   19 => dE=   -0.1202123769
scan_nbrhd> Try    1 :   18 <->   13 => dE=   -0.0091930778
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.2849607242 after        75 quenches t=         1.9
QALCS> Swap-sequence length:     9 Hamming distance:    11
QALCS_surf> Initial E=       -55.2849607242 t=         1.9
build_nnlists> MIN and AVE NN-counts:  4  6.526
build_nnlists> MIN, AVE, MAX NN-distances:   2.43640  2.59951  2.83420
gen_sites> Generated   1 v-site(s) of weight  6
QALCS_surf>   4 atom(s) and   1 v-site(s) => NAVPAIRS=      4
QALCS_surf> New E_BEST=       -55.7351176704 for A,V=    5   1
build_nnlists> MIN and AVE NN-counts:  4  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.44504  2.60351  2.84498
gen_sites> Generated   5 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   5 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.7351176704 after         4 quenches, t=         1.9
scan_nbrhd> Try    1 :   13 <->    8 => dE=   -0.0000975676
scan_nbrhd> Try    7 :   14 <->   18 => dE=   -0.0261101411
scan_nbrhd> Try    5 :   11 <->   17 => dE=   -0.0303306722
scan_nbrhd> Try    2 :    4 <->   10 => dE=   -0.0340998788
scan_nbrhd> Try    4 :   18 <->   14 => dE=   -0.0220663347
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8478222648 after        59 quenches t=         1.9
QALCS> Swap-sequence length:     5 Hamming distance:     6
QALCS_surf> Initial E=       -55.8478222648 t=         1.9
build_nnlists> MIN and AVE NN-counts:  4  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.44118  2.61621  2.88678
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   4 atom(s) and   1 v-site(s) => NAVPAIRS=      4
QALCS_surf> New E_BEST=       -55.9442357321 for A,V=    7   1
QALCS_surf> New E_BEST=       -55.9551587895 for A,V=    8   1
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.43449  2.61960  2.87186
gen_sites> Generated   2 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   2 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.9551587895 after         4 quenches, t=         1.9
scan_nbrhd> Try    1 :    8 <->    3 => dE=   -0.0235707022
scan_nbrhd> Try    1 :   17 <->    8 => dE=   -0.0143926143
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.9931221061 after        42 quenches t=         1.9
QALCS> Swap-sequence length:     2 Hamming distance:     2
QALCS_surf> Initial E=       -55.9931221061 t=         1.9
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.41821  2.62238  2.90948
gen_sites> Generated   5 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   5 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.9931221061 after         0 quenches, t=         1.9
QALCS> Final E=       -55.9931221061 t=         1.9
 Qu      10738 E=    -55.0588988185605     steps=   65 RMS= 0.12971E-02 Markov E=    -56.4425842590485     t=        1.9
QALCS> Initial E=       -55.0588988186 t=         1.9
scan_nbrhd> Try    1 :    3 <->    4 => dE=   -0.5843937796
scan_nbrhd> Try    1 :   10 <->   11 => dE=   -0.1191579234
scan_nbrhd> Try    7 :    6 <->   10 => dE=   -0.0572555310
scan_nbrhd> Try    1 :   15 <->   13 => dE=   -0.0035600750
scan_nbrhd> Try    1 :   13 <->    1 => dE=   -0.0078092407
scan_nbrhd> Try    2 :    8 <->    6 => dE=   -0.0382623434
scan_nbrhd> Try    4 :    6 <->   18 => dE=   -0.0019623684
scan_nbrhd> Try   39 :    7 <->    5 => dE=   -0.0182596199
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8895597000 after        96 quenches t=         1.9
QALCS> Swap-sequence length:     8 Hamming distance:    11
QALCS_surf> Initial E=       -55.8895597000 t=         1.9
build_nnlists> MIN and AVE NN-counts:  3  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.42900  2.62349  2.89639
gen_sites> Generated   3 v-site(s) of weight  3
QALCS_surf>   1 atom(s) and   3 v-site(s) => NAVPAIRS=      3
QALCS_surf> New E_BEST=       -56.0232708495 for A,V=    9   3
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.42713  2.62371  2.88534
gen_sites> Generated   6 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   6 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.0232708495 after         3 quenches, t=         1.9
scan_nbrhd> Try    1 :    1 <->   13 => dE=   -0.0525030992
scan_nbrhd> Try    1 :   18 <->   12 => dE=   -0.0235590795
scan_nbrhd> Try    1 :   12 <->    6 => dE=   -0.0133816420
scan_nbrhd> Try    1 :    6 <->    3 => dE=   -0.0031480734
scan_nbrhd> Try    4 :   19 <->   17 => dE=   -0.0047100355
scan_nbrhd> Try    1 :   16 <->    1 => dE=   -0.0248617876
scan_nbrhd> Try   18 :    1 <->    6 => dE=   -0.0021689264
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.1476034932 after        67 quenches t=         1.9
QALCS> Swap-sequence length:     7 Hamming distance:     8
QALCS_surf> Initial E=       -56.1476034932 t=         1.9
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.37383  2.61823  2.87878
gen_sites> Generated   1 v-site(s) of weight  6
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.3907262404 for A,V=    9   1
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.34235  2.61807  2.80425
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.3907262404 after         1 quenches, t=         1.9
scan_nbrhd> Try    1 :    5 <->   19 => dE=   -0.0078767968
scan_nbrhd> Try    1 :   13 <->    1 => dE=   -0.0075578223
scan_nbrhd> Try    1 :    3 <->   16 => dE=   -0.0157590777
scan_nbrhd> Try    7 :   11 <->   13 => dE=   -0.0081627155
scan_nbrhd> Try   32 :    9 <->   11 => dE=   -0.0036403142
scan_nbrhd> Try    1 :    1 <->    3 => dE=   -0.0076592685
scan_nbrhd> Try   40 :    7 <->    5 => dE=   -0.0011979469
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4425801822 after       123 quenches t=         1.9
QALCS> Swap-sequence length:     7 Hamming distance:     6
QALCS_surf> Initial E=       -56.4425801822 t=         1.9
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35968  2.61084  2.83559
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4425801822 after         0 quenches, t=         1.9
QALCS> Final E=       -56.4425801822 t=         1.9
 Qu      11029 E=    -56.4425878565573     steps=   63 RMS= 0.16524E-02 Markov E=    -56.4425801822139     t=        1.9
 Qu      11030 E=    -56.4426028381634     steps=   66 RMS= 0.16720E-02 Markov E=    -56.4425878565573     t=        1.9
QALCS> Initial E=       -56.4426028382 t=         1.9
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4426028382 after        40 quenches t=         1.9
QALCS> Swap-sequence length:     0 Hamming distance:     0
QALCS_surf> Initial E=       -56.4426028382 t=         1.9
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35981  2.61084  2.83498
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4426028382 after         0 quenches, t=         1.9
QALCS> Final E=       -56.4426028382 t=         1.9
 Qu      11071 E=    -54.8375095569847     steps=   73 RMS= 0.18679E-02 Markov E=    -56.4426028381634     t=        1.9
QALCS> Initial E=       -54.8375095570 t=         1.9
scan_nbrhd> Try    1 :   11 <->    7 => dE=   -0.2169068569
scan_nbrhd> Try    1 :   17 <->   18 => dE=   -0.1327880581
scan_nbrhd> Try   28 :   19 <->    5 => dE=   -0.0370359150
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.2242403870 after        70 quenches t=         1.9
QALCS> Swap-sequence length:     3 Hamming distance:     6
QALCS_surf> Initial E=       -55.2242403870 t=         1.9
build_nnlists> MIN and AVE NN-counts:  3  6.526
build_nnlists> MIN, AVE, MAX NN-distances:   2.44896  2.61102  2.88003
gen_sites> Generated   1 v-site(s) of weight  6
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -55.7237194382 for A,V=    3   1
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.43747  2.62081  2.85540
gen_sites> Generated   1 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   1 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.7237194382 after         1 quenches, t=         1.9
scan_nbrhd> Try    1 :    3 <->    9 => dE=   -0.0217296232
scan_nbrhd> Try    2 :   10 <->    8 => dE=   -0.1572810319
scan_nbrhd> Try    3 :   13 <->   11 => dE=   -0.0044525908
scan_nbrhd> Try   12 :    7 <->   13 => dE=   -0.0647952775
scan_nbrhd> Try    2 :    5 <->    7 => dE=   -0.0035100932
scan_nbrhd> Try    8 :   16 <->    1 => dE=   -0.0133122551
scan_nbrhd> Try    2 :   14 <->   12 => dE=   -0.0059690845
scan_nbrhd> Try    1 :    4 <->   15 => dE=   -0.0122975480
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.0070669424 after        71 quenches t=         2.0
QALCS> Swap-sequence length:     8 Hamming distance:    14
QALCS_surf> Initial E=       -56.0070669424 t=         2.0
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.42516  2.61826  2.83014
gen_sites> Generated   1 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   1 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.0070669424 after         0 quenches, t=         2.0
QALCS> Final E=       -56.0070669424 t=         2.0
 Qu      11214 E=    -55.5470392747088     steps=   74 RMS= 0.15480E-02 Markov E=    -56.4426028381634     t=        2.0
QALCS> Initial E=       -55.5470392747 t=         2.0
scan_nbrhd> Try    1 :   19 <->   17 => dE=   -0.3275208223
scan_nbrhd> Try    1 :   18 <->   14 => dE=   -0.0710112995
scan_nbrhd> Try    1 :    7 <->   19 => dE=   -0.0860243268
scan_nbrhd> Try    1 :    6 <->   10 => dE=   -0.0158228108
scan_nbrhd> Try   20 :   13 <->    6 => dE=   -0.0346221728
scan_nbrhd> Try   22 :    6 <->   16 => dE=   -0.0145063769
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.0965470837 after        86 quenches t=         2.0
QALCS> Swap-sequence length:     6 Hamming distance:     9
QALCS_surf> Initial E=       -56.0965470837 t=         2.0
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.38920  2.61313  2.87086
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.3163749528 for A,V=   17   1
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.36505  2.61694  2.85989
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.3163749528 after         1 quenches, t=         2.0
scan_nbrhd> Try    1 :   11 <->   13 => dE=   -0.0233549849
scan_nbrhd> Try    1 :   10 <->    6 => dE=   -0.0207222263
scan_nbrhd> Try   18 :    2 <->    5 => dE=   -0.0529624520
scan_nbrhd> Try    1 :   13 <->   10 => dE=   -0.0164009630
scan_nbrhd> Try    5 :   14 <->    2 => dE=   -0.0002591144
scan_nbrhd> Try   33 :    8 <->    7 => dE=   -0.0036484840
scan_nbrhd> Try    1 :   10 <->   13 => dE=   -0.0076588412
scan_nbrhd> Try   40 :   17 <->   14 => dE=   -0.0011983325
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4425803511 after       140 quenches t=         2.0
QALCS> Swap-sequence length:     8 Hamming distance:    10
QALCS_surf> Initial E=       -56.4425803511 t=         2.0
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35968  2.61084  2.83559
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4425803511 after         0 quenches, t=         2.0
QALCS> Final E=       -56.4425803511 t=         2.0
 Qu      11442 E=    -55.7501661209358     steps=   90 RMS= 0.15639E-02 Markov E=    -56.4425803511305     t=        2.0
QALCS> Initial E=       -55.7501661209 t=         2.0
scan_nbrhd> Try    4 :    1 <->    3 => dE=   -0.0433342839
scan_nbrhd> Try    9 :   19 <->    1 => dE=   -0.0067937097
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8002941144 after        53 quenches t=         2.0
QALCS> Swap-sequence length:     2 Hamming distance:     2
QALCS_surf> Initial E=       -55.8002941144 t=         2.0
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.44426  2.62091  2.83801
gen_sites> Generated   1 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   1 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.8002941144 after         0 quenches, t=         2.0
QALCS> Final E=       -55.8002941144 t=         2.0
 Qu      11496 E=    -55.5919323849658     steps=   59 RMS= 0.17765E-02 Markov E=    -56.4425803511305     t=        2.0
QALCS> Initial E=       -55.5919323850 t=         2.0
scan_nbrhd> Try    1 :    3 <->    8 => dE=   -0.0705741563
scan_nbrhd> Try    4 :    6 <->   17 => dE=   -0.0215372806
scan_nbrhd> Try    1 :    8 <->   10 => dE=   -0.0150314133
scan_nbrhd> Try    8 :   17 <->   19 => dE=   -0.7040728080
scan_nbrhd> Try    2 :   13 <->    3 => dE=   -0.0100302629
scan_nbrhd> Try   34 :   14 <->    8 => dE=   -0.0072119682
scan_nbrhd> Try   29 :    5 <->   14 => dE=   -0.0169810496
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4373713239 after       119 quenches t=         2.0
QALCS> Swap-sequence length:     7 Hamming distance:     6
QALCS_surf> Initial E=       -56.4373713239 t=         2.0
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35498  2.61509  2.86085
gen_sites> Generated   3 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   3 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4373713239 after         0 quenches, t=         2.0
QALCS> Final E=       -56.4373713239 t=         2.0
 Qu      11616 E=    -55.0586659119370     steps=   65 RMS= 0.19023E-02 Markov E=    -56.4373713238822     t=        2.0
QALCS> Initial E=       -55.0586659119 t=         2.0
scan_nbrhd> Try    1 :   15 <->   17 => dE=   -0.0045275104
scan_nbrhd> Try    2 :   16 <->   11 => dE=   -0.1368667986
scan_nbrhd> Try    4 :    7 <->    5 => dE=   -0.0988848334
scan_nbrhd> Try    9 :   10 <->   13 => dE=   -0.0089582209
scan_nbrhd> Try    1 :    8 <->   10 => dE=   -0.0885352530
scan_nbrhd> Try    1 :   12 <->   16 => dE=   -0.0208396098
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.4172781379 after        58 quenches t=         2.0
QALCS> Swap-sequence length:     6 Hamming distance:    10
QALCS_surf> Initial E=       -55.4172781379 t=         2.0
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.45786  2.61571  3.02685
gen_sites> Generated   1 v-site(s) of weight  6
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -55.8261531835 for A,V=   11   1
build_nnlists> MIN and AVE NN-counts:  5  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.44009  2.62237  2.98266
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   0 atom(s) and   1 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.8261531835 after         1 quenches, t=         2.0
scan_nbrhd> Try    1 :   17 <->    4 => dE=   -0.0169152228
scan_nbrhd> Try    6 :    5 <->   17 => dE=   -0.0048611716
scan_nbrhd> Try   15 :   17 <->   18 => dE=   -0.1502376868
scan_nbrhd> Try    1 :   14 <->    5 => dE=   -0.0798705351
scan_nbrhd> Try    8 :    5 <->   15 => dE=   -0.0043051875
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.0823429873 after        71 quenches t=         2.0
QALCS> Swap-sequence length:     5 Hamming distance:     6
QALCS_surf> Initial E=       -56.0823429873 t=         2.0
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.42759  2.62326  2.94281
gen_sites> Generated   6 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   6 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.0823429873 after         0 quenches, t=         2.0
QALCS> Final E=       -56.0823429873 t=         2.0
 Qu      11747 E=    -55.5162897628076     steps=  143 RMS= 0.16772E-02 Markov E=    -56.4373713238822     t=        2.0
QALCS> Initial E=       -55.5162897628 t=         2.0
scan_nbrhd> Try    1 :   11 <->   17 => dE=   -0.4294779307
scan_nbrhd> Try    1 :    4 <->   14 => dE=   -0.0874005709
scan_nbrhd> Try    1 :   16 <->    6 => dE=   -0.0241152824
scan_nbrhd> Try    1 :   13 <->    4 => dE=   -0.0146456291
scan_nbrhd> Try    1 :    4 <->   11 => dE=   -0.0321989621
scan_nbrhd> Try    4 :    2 <->    7 => dE=   -0.0157142734
scan_nbrhd> Try    5 :   11 <->    5 => dE=   -0.0277284186
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.1475708301 after        54 quenches t=         2.0
QALCS> Swap-sequence length:     7 Hamming distance:    10
QALCS_surf> Initial E=       -56.1475708301 t=         2.0
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.37319  2.61820  2.88063
gen_sites> Generated   1 v-site(s) of weight  6
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.3907198570 for A,V=   17   1
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.34240  2.61808  2.80449
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.3907198570 after         1 quenches, t=         2.0
scan_nbrhd> Try    1 :    7 <->   12 => dE=   -0.0078838197
scan_nbrhd> Try    1 :    6 <->   16 => dE=   -0.0075571348
scan_nbrhd> Try    1 :   14 <->   11 => dE=   -0.0157591198
scan_nbrhd> Try    7 :    5 <->    6 => dE=   -0.0081627214
scan_nbrhd> Try   32 :   17 <->    5 => dE=   -0.0036403142
scan_nbrhd> Try    1 :   16 <->   14 => dE=   -0.0076592684
scan_nbrhd> Try   40 :   18 <->    7 => dE=   -0.0011979469
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4425801822 after       123 quenches t=         2.1
QALCS> Swap-sequence length:     7 Hamming distance:     6
QALCS_surf> Initial E=       -56.4425801822 t=         2.1
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35968  2.61084  2.83559
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4425801822 after         0 quenches, t=         2.1
QALCS> Final E=       -56.4425801822 t=         2.1
 Qu      11926 E=    -55.3607249001592     steps=   96 RMS= 0.18008E-02 Markov E=    -56.4425801822136     t=        2.1
QALCS> Initial E=       -55.3607249002 t=         2.1
scan_nbrhd> Try    1 :    1 <->   16 => dE=   -0.1566365089
scan_nbrhd> Try    1 :   11 <->    2 => dE=   -0.0431830240
scan_nbrhd> Try    1 :   12 <->   18 => dE=   -0.0771588238
scan_nbrhd> Try   21 :   10 <->   13 => dE=   -0.0082887803
scan_nbrhd> Try    1 :   14 <->    1 => dE=   -0.0042162724
scan_nbrhd> Try    7 :   13 <->   14 => dE=   -0.0681619123
scan_nbrhd> Try   18 :    3 <->   10 => dE=   -0.0003260601
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.7186962820 after        90 quenches t=         2.1
QALCS> Swap-sequence length:     7 Hamming distance:     8
QALCS_surf> Initial E=       -55.7186962820 t=         2.1
build_nnlists> MIN and AVE NN-counts:  3  6.316
build_nnlists> MIN, AVE, MAX NN-distances:   2.45682  2.59272  2.85438
gen_sites> Generated   2 v-site(s) of weight  4
QALCS_surf>   1 atom(s) and   2 v-site(s) => NAVPAIRS=      2
QALCS_surf> New E_BEST=       -55.8374220015 for A,V=    5   1
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.48522  2.59192  2.85084
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   3 atom(s) and   1 v-site(s) => NAVPAIRS=      3
QALCS_surf> Refined E=       -55.8374220015 after         5 quenches, t=         2.1
scan_nbrhd> Try   15 :   10 <->   13 => dE=   -0.0129533060
scan_nbrhd> Try    1 :   13 <->    3 => dE=   -0.0311655085
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8815408160 after        56 quenches t=         2.1
QALCS> Swap-sequence length:     2 Hamming distance:     2
QALCS_surf> Initial E=       -55.8815408160 t=         2.1
build_nnlists> MIN and AVE NN-counts:  4  6.526
build_nnlists> MIN, AVE, MAX NN-distances:   2.46468  2.60676  2.96269
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   3 atom(s) and   1 v-site(s) => NAVPAIRS=      3
QALCS_surf> Refined E=       -55.8815408160 after         3 quenches, t=         2.1
QALCS> Final E=       -55.8815408160 t=         2.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Temperature is now:      0.1103
 Qu      12081 E=    -55.1891251687440     steps=   78 RMS= 0.19531E-02 Markov E=    -56.4425801822136     t=        2.1
QALCS> Initial E=       -55.1891251687 t=         2.1
scan_nbrhd> Try    1 :    6 <->    8 => dE=   -0.0968700326
scan_nbrhd> Try    1 :    2 <->   12 => dE=   -0.0685417932
scan_nbrhd> Try    1 :   16 <->    2 => dE=   -0.1382592825
scan_nbrhd> Try    1 :   12 <->   10 => dE=   -0.3243447585
scan_nbrhd> Try    6 :   18 <->    4 => dE=   -0.0060443162
scan_nbrhd> Try    4 :    9 <->   16 => dE=   -0.0368486405
scan_nbrhd> Try    8 :    7 <->   18 => dE=   -0.0175825350
scan_nbrhd> Try    3 :    2 <->    7 => dE=   -0.0066877539
scan_nbrhd> Try   16 :   18 <->    2 => dE=   -0.0024268881
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8867311693 after        81 quenches t=         2.1
QALCS> Swap-sequence length:     9 Hamming distance:     8
QALCS_surf> Initial E=       -55.8867311693 t=         2.1
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.44830  2.63145  2.97628
gen_sites> Generated  11 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and  11 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.8867311693 after         0 quenches, t=         2.1
QALCS> Final E=       -55.8867311693 t=         2.1
 Qu      12163 E=    -54.9644692681969     steps=   80 RMS= 0.19448E-02 Markov E=    -56.4425801822136     t=        2.1
QALCS> Initial E=       -54.9644692682 t=         2.1
scan_nbrhd> Try    1 :    5 <->   17 => dE=   -0.2442741495
scan_nbrhd> Try    1 :   16 <->   11 => dE=   -0.1037130940
scan_nbrhd> Try    1 :   14 <->   12 => dE=   -0.1437137423
scan_nbrhd> Try    1 :   10 <->   18 => dE=   -0.0408247079
scan_nbrhd> Try    6 :   19 <->   13 => dE=   -0.1972217777
scan_nbrhd> Try    1 :    1 <->    6 => dE=   -0.0702364023
scan_nbrhd> Try    1 :    7 <->    5 => dE=   -0.0370513246
scan_nbrhd> Try    1 :    8 <->   16 => dE=   -0.0609989412
scan_nbrhd> Try   18 :   15 <->   19 => dE=   -0.0060344917
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8685378994 after        71 quenches t=         2.1
QALCS> Swap-sequence length:     9 Hamming distance:    14
QALCS_surf> Initial E=       -55.8685378994 t=         2.1
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.45050  2.59754  2.91803
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   3 atom(s) and   1 v-site(s) => NAVPAIRS=      3
QALCS_surf> Refined E=       -55.8685378994 after         3 quenches, t=         2.1
QALCS> Final E=       -55.8685378994 t=         2.1
 Qu      12238 E=    -54.7840159761775     steps=   94 RMS= 0.18844E-02 Markov E=    -56.4425801822136     t=        2.1
QALCS> Initial E=       -54.7840159762 t=         2.1
scan_nbrhd> Try    1 :   12 <->   14 => dE=   -0.3115705632
scan_nbrhd> Try    1 :   19 <->    8 => dE=   -0.2164387449
scan_nbrhd> Try    1 :    6 <->   12 => dE=   -0.1435507883
scan_nbrhd> Try    1 :   18 <->   19 => dE=   -0.0748232478
scan_nbrhd> Try    2 :   13 <->    9 => dE=   -0.0165175129
scan_nbrhd> Try    1 :   19 <->   18 => dE=   -0.1142437882
scan_nbrhd> Try    1 :   16 <->    6 => dE=   -0.0378375059
scan_nbrhd> Try   25 :    2 <->   10 => dE=   -0.0214482221
scan_nbrhd> Try    1 :    6 <->   13 => dE=   -0.0171859109
scan_nbrhd> Try    1 :   13 <->    2 => dE=   -0.0100568445
scan_nbrhd> Try    2 :   12 <->    6 => dE=   -0.0573048016
scan_nbrhd> Try    1 :    4 <->   13 => dE=   -0.0195514061
scan_nbrhd> Try   13 :   14 <->    4 => dE=   -0.0122996598
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8368449724 after        91 quenches t=         2.1
QALCS> Swap-sequence length:    13 Hamming distance:     8
QALCS_surf> Initial E=       -55.8368449724 t=         2.1
build_nnlists> MIN and AVE NN-counts:  4  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.45029  2.61639  2.81511
gen_sites> Generated   3 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   3 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.8368449724 after         0 quenches, t=         2.1
QALCS> Final E=       -55.8368449724 t=         2.1
 Qu      12330 E=    -54.4400114392068     steps=   75 RMS= 0.19103E-02 Markov E=    -56.4425801822136     t=        2.1
QALCS> Initial E=       -54.4400114392 t=         2.1
scan_nbrhd> Try    1 :   11 <->   16 => dE=   -0.1285518899
scan_nbrhd> Try    1 :    2 <->   15 => dE=   -0.0216637361
scan_nbrhd> Try    1 :   13 <->   12 => dE=   -0.0357926598
scan_nbrhd> Try    3 :    6 <->   14 => dE=   -0.0733653760
scan_nbrhd> Try   13 :   17 <->    6 => dE=   -0.0063585696
scan_nbrhd> Try    1 :   14 <->   19 => dE=   -0.0048254572
scan_nbrhd> Try   36 :   16 <->    6 => dE=   -0.0605635482
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -54.7711326760 after        96 quenches t=         2.2
QALCS> Swap-sequence length:     7 Hamming distance:     8
QALCS_surf> Initial E=       -54.7711326760 t=         2.2
build_nnlists> MIN and AVE NN-counts:  3  6.316
build_nnlists> MIN, AVE, MAX NN-distances:   2.46293  2.59275  2.85558
gen_sites> Generated   3 v-site(s) of weight  3
QALCS_surf>   2 atom(s) and   3 v-site(s) => NAVPAIRS=      6
QALCS_surf> New E_BEST=       -54.9063401597 for A,V=   16   1
QALCS_surf> New E_BEST=       -55.0905036164 for A,V=   16   2
QALCS_surf> New E_BEST=       -55.1075829804 for A,V=   16   3
QALCS_surf> New E_BEST=       -55.1272622016 for A,V=   18   3
build_nnlists> MIN and AVE NN-counts:  3  6.526
build_nnlists> MIN, AVE, MAX NN-distances:   2.43185  2.59915  2.86783
gen_sites> Generated   1 v-site(s) of weight  6
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -55.6939444777 for A,V=   16   1
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.45252  2.61219  2.87462
gen_sites> Generated   1 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   1 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.6939444777 after         7 quenches, t=         2.2
scan_nbrhd> Try    1 :   18 <->   17 => dE=   -0.0361882488
scan_nbrhd> Try    1 :   19 <->   14 => dE=   -0.0743426490
scan_nbrhd> Try    1 :    5 <->    7 => dE=   -0.0236819151
scan_nbrhd> Try    3 :   12 <->    1 => dE=   -0.0591807203
scan_nbrhd> Try    1 :   17 <->   13 => dE=   -0.0216909109
scan_nbrhd> Try    8 :    8 <->   17 => dE=   -0.0461080546
scan_nbrhd> Try    5 :    3 <->   11 => dE=   -0.0106422791
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.9657792553 after        60 quenches t=         2.2
QALCS> Swap-sequence length:     7 Hamming distance:    12
QALCS_surf> Initial E=       -55.9657792553 t=         2.2
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.45663  2.63121  2.91776
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   1 v-site(s) => NAVPAIRS=      2
QALCS_surf> Refined E=       -55.9657792553 after         2 quenches, t=         2.2
QALCS> Final E=       -55.9657792553 t=         2.2
 Qu      12496 E=    -55.5232774099276     steps=   82 RMS= 0.11127E-02 Markov E=    -56.4425801822136     t=        2.2
QALCS> Initial E=       -55.5232774099 t=         2.2
scan_nbrhd> Try    1 :   14 <->    8 => dE=   -0.0725003324
scan_nbrhd> Try    1 :    8 <->    3 => dE=   -0.0010579619
scan_nbrhd> Try    2 :    1 <->    8 => dE=   -0.0159113915
scan_nbrhd> Try    5 :    3 <->   18 => dE=   -0.0500377446
scan_nbrhd> Try   20 :   10 <->    3 => dE=   -0.0170868148
scan_nbrhd> Try    4 :   15 <->   10 => dE=   -0.0165755628
scan_nbrhd> Try    1 :    8 <->    1 => dE=   -0.0013465733
scan_nbrhd> Try    2 :    4 <->   15 => dE=   -0.0540480430
scan_nbrhd> Try    1 :    1 <->    8 => dE=   -0.0054883555
scan_nbrhd> Try    8 :    9 <->    4 => dE=   -0.0385087305
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.7958389202 after        85 quenches t=         2.2
QALCS> Swap-sequence length:    10 Hamming distance:     9
QALCS_surf> Initial E=       -55.7958389202 t=         2.2
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.47024  2.60580  2.83978
gen_sites> Generated   2 v-site(s) of weight  4
QALCS_surf>   2 atom(s) and   2 v-site(s) => NAVPAIRS=      4
QALCS_surf> New E_BEST=       -55.8741569514 for A,V=   15   1
build_nnlists> MIN and AVE NN-counts:  4  6.316
build_nnlists> MIN, AVE, MAX NN-distances:   2.47223  2.59736  2.81996
gen_sites> Generated   4 v-site(s) of weight  4
QALCS_surf>   3 atom(s) and   4 v-site(s) => NAVPAIRS=     12
QALCS_surf> Refined E=       -55.8741569514 after        16 quenches, t=         2.2
scan_nbrhd> Try    4 :   18 <->   19 => dE=   -0.0157108678
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8898678192 after        44 quenches t=         2.2
QALCS> Swap-sequence length:     1 Hamming distance:     2
QALCS_surf> Initial E=       -55.8898678192 t=         2.2
build_nnlists> MIN and AVE NN-counts:  4  6.421
build_nnlists> MIN, AVE, MAX NN-distances:   2.47421  2.60520  2.93326
gen_sites> Generated   4 v-site(s) of weight  4
QALCS_surf>   3 atom(s) and   4 v-site(s) => NAVPAIRS=     12
QALCS_surf> Refined E=       -55.8898678192 after        12 quenches, t=         2.2
QALCS> Final E=       -55.8898678192 t=         2.2
 Qu      12654 E=    -55.1902578789543     steps=  105 RMS= 0.19549E-02 Markov E=    -56.4425801822136     t=        2.2
QALCS> Initial E=       -55.1902578790 t=         2.2
scan_nbrhd> Try    1 :   13 <->   18 => dE=   -0.2666945531
scan_nbrhd> Try    1 :   18 <->   12 => dE=   -0.0632704182
scan_nbrhd> Try    1 :   12 <->   13 => dE=   -0.0167943088
scan_nbrhd> Try    1 :   13 <->   14 => dE=   -0.0901716243
scan_nbrhd> Try    1 :   17 <->   18 => dE=   -0.1051788991
scan_nbrhd> Try    1 :    6 <->    2 => dE=   -0.0181334870
scan_nbrhd> Try    1 :   14 <->    6 => dE=   -0.0062656811
scan_nbrhd> Try    2 :    8 <->   14 => dE=   -0.0524357271
scan_nbrhd> Try    8 :   15 <->    5 => dE=   -0.0768448210
scan_nbrhd> Try    1 :   19 <->    8 => dE=   -0.4580406093
scan_nbrhd> Try    3 :   18 <->   19 => dE=   -0.0162180720
scan_nbrhd> Try   15 :   10 <->    1 => dE=   -0.0026501994
scan_nbrhd> Try    1 :    6 <->   13 => dE=   -0.0454982875
scan_nbrhd> Try    3 :   13 <->   12 => dE=   -0.0086434459
scan_nbrhd> Try    4 :    8 <->   13 => dE=   -0.0125659273
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4296639401 after        84 quenches t=         2.2
QALCS> Swap-sequence length:    15 Hamming distance:    11
QALCS_surf> Initial E=       -56.4296639401 t=         2.2
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35784  2.61537  2.88132
gen_sites> Generated   8 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   8 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4296639401 after         0 quenches, t=         2.2
QALCS> Final E=       -56.4296639401 t=         2.2
 Qu      12739 E=    -54.8702849851906     steps=   51 RMS= 0.17949E-02 Markov E=    -56.4296639401269     t=        2.2
QALCS> Initial E=       -54.8702849852 t=         2.2
scan_nbrhd> Try    1 :    2 <->    9 => dE=   -0.3205911684
scan_nbrhd> Try    1 :    4 <->   17 => dE=   -0.1876624904
scan_nbrhd> Try   10 :    5 <->    6 => dE=   -0.0302740255
scan_nbrhd> Try    4 :    1 <->   15 => dE=   -0.0754670808
scan_nbrhd> Try    2 :   12 <->   10 => dE=   -0.0025975047
scan_nbrhd> Try   15 :   10 <->    2 => dE=   -0.0237178455
scan_nbrhd> Try   39 :    9 <->   16 => dE=   -0.0545479146
scan_nbrhd> Try   23 :   16 <->    6 => dE=   -0.0437726557
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.6089156707 after       135 quenches t=         2.2
QALCS> Swap-sequence length:     8 Hamming distance:     8
QALCS_surf> Initial E=       -55.6089156707 t=         2.2
build_nnlists> MIN and AVE NN-counts:  3  6.632
build_nnlists> MIN, AVE, MAX NN-distances:   2.43938  2.60996  2.82894
gen_sites> Generated   1 v-site(s) of weight  3
QALCS_surf>   2 atom(s) and   1 v-site(s) => NAVPAIRS=      2
QALCS_surf> Refined E=       -55.6089156707 after         2 quenches, t=         2.2
QALCS> Final E=       -55.6089156707 t=         2.2
 Qu      12877 E=    -55.2019677426061     steps=  179 RMS= 0.17877E-02 Markov E=    -56.4296639401269     t=        2.2
QALCS> Initial E=       -55.2019677426 t=         2.2
scan_nbrhd> Try    1 :    6 <->    1 => dE=   -0.2823018161
scan_nbrhd> Try    1 :    3 <->   18 => dE=   -0.3134461194
scan_nbrhd> Try    1 :    2 <->    6 => dE=   -0.0157807881
scan_nbrhd> Try    1 :   14 <->    4 => dE=   -0.0628351886
scan_nbrhd> Try    1 :    6 <->   14 => dE=   -0.0346536966
scan_nbrhd> Try    2 :   14 <->    8 => dE=   -0.0246606674
scan_nbrhd> Try    1 :   15 <->   14 => dE=   -0.0028733259
scan_nbrhd> Try    8 :   16 <->    2 => dE=   -0.0241303917
scan_nbrhd> Try    5 :   14 <->   15 => dE=   -0.0016192233
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.9642689598 after        61 quenches t=         2.3
QALCS> Swap-sequence length:     9 Hamming distance:     9
QALCS_surf> Initial E=       -55.9642689598 t=         2.3
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.46540  2.62415  2.90588
gen_sites> Generated   5 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and   5 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -55.9642689598 after         0 quenches, t=         2.3
QALCS> Final E=       -55.9642689598 t=         2.3
 Qu      12939 E=    -55.3011217201305     steps=   72 RMS= 0.10024E-02 Markov E=    -56.4296639401269     t=        2.3
QALCS> Initial E=       -55.3011217201 t=         2.3
scan_nbrhd> Try    1 :    9 <->   16 => dE=   -0.2690334436
scan_nbrhd> Try    1 :   15 <->    3 => dE=   -0.1925221373
scan_nbrhd> Try    2 :    2 <->    5 => dE=   -0.1908021618
scan_nbrhd> Try    1 :   13 <->   10 => dE=   -0.0121734640
scan_nbrhd> Try   12 :    8 <->    9 => dE=   -0.0231937340
scan_nbrhd> Try    1 :   10 <->   13 => dE=   -0.0462979837
scan_nbrhd> Try    8 :    5 <->   14 => dE=   -0.0268626088
scan_nbrhd> Try   15 :    9 <->    5 => dE=   -0.0021685355
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.0641757890 after        81 quenches t=         2.3
QALCS> Swap-sequence length:     8 Hamming distance:     8
QALCS_surf> Initial E=       -56.0641757890 t=         2.3
build_nnlists> MIN and AVE NN-counts:  4  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.45203  2.62410  2.95355
gen_sites> Generated  12 v-site(s) of weight  3
QALCS_surf>   0 atom(s) and  12 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.0641757890 after         0 quenches, t=         2.3
QALCS> Final E=       -56.0641757890 t=         2.3
 Qu      13021 E=    -55.3184463323208     steps=  143 RMS= 0.16528E-02 Markov E=    -56.4296639401269     t=        2.3
QALCS> Initial E=       -55.3184463323 t=         2.3
scan_nbrhd> Try    1 :   16 <->    8 => dE=   -0.4469574535
scan_nbrhd> Try    1 :    1 <->    6 => dE=   -0.0542594046
scan_nbrhd> Try    2 :    5 <->   15 => dE=   -0.0108028133
scan_nbrhd> Try    3 :   13 <->    5 => dE=   -0.0176151911
scan_nbrhd> Try   17 :   19 <->    1 => dE=   -0.1757897124
scan_nbrhd> Try    1 :    5 <->   19 => dE=   -0.0179113075
scan_nbrhd> Try    1 :   19 <->   13 => dE=   -0.0079164301
scan_nbrhd> Try    7 :    6 <->   16 => dE=   -0.0129434642
scan_nbrhd> Try    1 :   15 <->    5 => dE=   -0.0223786905
scan_nbrhd> Try    6 :   11 <->   15 => dE=   -0.0049131915
scan_nbrhd> Try    1 :    5 <->   19 => dE=   -0.0017097732
scan_nbrhd> Try   40 :   19 <->    8 => dE=   -0.0381285746
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.1297723387 after       121 quenches t=         2.3
QALCS> Swap-sequence length:    12 Hamming distance:     6
QALCS_surf> Initial E=       -56.1297723387 t=         2.3
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.40038  2.60959  2.89386
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.3826978576 for A,V=    1   1
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.37111  2.61240  2.87495
gen_sites> Generated   2 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   2 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.3826978576 after         1 quenches, t=         2.3
scan_nbrhd> Try    1 :   15 <->    5 => dE=   -0.0407817825
scan_nbrhd> Try   25 :   18 <->    2 => dE=   -0.0187287066
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4422083467 after        66 quenches t=         2.3
QALCS> Swap-sequence length:     2 Hamming distance:     4
QALCS_surf> Initial E=       -56.4422083467 t=         2.3
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35892  2.61058  2.83357
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4422083467 after         0 quenches, t=         2.3
QALCS> Final E=       -56.4422083467 t=         2.3
 Qu      13210 E=    -55.3587325515473     steps=   84 RMS= 0.12991E-02 Markov E=    -56.4422083467002     t=        2.3
QALCS> Initial E=       -55.3587325515 t=         2.3
scan_nbrhd> Try    1 :    8 <->   12 => dE=   -0.1556420600
scan_nbrhd> Try    1 :   13 <->    6 => dE=   -0.1255956057
scan_nbrhd> Try    1 :   14 <->    8 => dE=   -0.0411646780
scan_nbrhd> Try    1 :    1 <->    9 => dE=   -0.0585817588
scan_nbrhd> Try   26 :    5 <->    9 => dE=   -0.0615879707
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.8013046249 after        70 quenches t=         2.3
QALCS> Swap-sequence length:     5 Hamming distance:     8
QALCS_surf> Initial E=       -55.8013046249 t=         2.3
build_nnlists> MIN and AVE NN-counts:  3  6.842
build_nnlists> MIN, AVE, MAX NN-distances:   2.42743  2.63409  2.88773
gen_sites> Generated   5 v-site(s) of weight  3
QALCS_surf>   1 atom(s) and   5 v-site(s) => NAVPAIRS=      5
QALCS_surf> New E_BEST=       -55.9457664558 for A,V=    3   2
QALCS_surf> New E_BEST=       -56.3431711548 for A,V=    3   4
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.42155  2.64007  2.92089
gen_sites> Generated   7 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   7 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.3431711548 after         5 quenches, t=         2.3
scan_nbrhd> Try    1 :   12 <->   10 => dE=   -0.0045869416
scan_nbrhd> Try    1 :    7 <->   11 => dE=   -0.0620738022
scan_nbrhd> Try    9 :    6 <->   12 => dE=   -0.0032444215
scan_nbrhd> Try   11 :    9 <->   14 => dE=   -0.0142107012
scan_nbrhd> Try   32 :   19 <->    9 => dE=   -0.0123902755
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4396772969 after        94 quenches t=         2.3
QALCS> Swap-sequence length:     5 Hamming distance:     7
QALCS_surf> Initial E=       -56.4396772969 t=         2.3
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35283  2.61472  2.84554
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4396772969 after         0 quenches, t=         2.3
QALCS> Final E=       -56.4396772969 t=         2.3
 Qu      13380 E=    -55.0231206478121     steps=   85 RMS= 0.19041E-02 Markov E=    -56.4396772969107     t=        2.3
QALCS> Initial E=       -55.0231206478 t=         2.3
scan_nbrhd> Try    1 :   12 <->    6 => dE=   -0.1321984115
scan_nbrhd> Try    1 :    4 <->    1 => dE=   -0.1091072966
scan_nbrhd> Try    1 :   14 <->   19 => dE=   -0.0476707287
scan_nbrhd> Try   11 :    3 <->    7 => dE=   -0.0194162302
scan_nbrhd> Try    4 :    2 <->   14 => dE=   -0.0749363712
scan_nbrhd> Try    4 :   19 <->    2 => dE=   -0.0244275474
scan_nbrhd> Try    1 :    5 <->   19 => dE=   -0.0961483835
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.5270256168 after        63 quenches t=         2.3
QALCS> Swap-sequence length:     7 Hamming distance:    10
QALCS_surf> Initial E=       -55.5270256168 t=         2.3
build_nnlists> MIN and AVE NN-counts:  4  6.632
build_nnlists> MIN, AVE, MAX NN-distances:   2.42752  2.61050  3.02675
gen_sites> Generated   1 v-site(s) of weight  6
QALCS_surf>   3 atom(s) and   1 v-site(s) => NAVPAIRS=      3
QALCS_surf> New E_BEST=       -55.8659379323 for A,V=    1   1
QALCS_surf> New E_BEST=       -56.0463220261 for A,V=    6   1
QALCS_surf> New E_BEST=       -56.0727708392 for A,V=   11   1
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.41509  2.61664  2.96358
gen_sites> Generated   1 v-site(s) of weight  4
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.3896775049 for A,V=    6   1
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.37762  2.61670  2.85710
gen_sites> Generated   4 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   4 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.3896775049 after         4 quenches, t=         2.3
scan_nbrhd> Try    1 :    1 <->   18 => dE=   -0.0046139550
scan_nbrhd> Try    2 :   11 <->    1 => dE=   -0.0097990020
scan_nbrhd> Try    2 :    6 <->   13 => dE=   -0.0082493475
scan_nbrhd> Try    1 :    7 <->   15 => dE=   -0.0250216658
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4373614752 after        46 quenches t=         2.3
QALCS> Swap-sequence length:     4 Hamming distance:     6
QALCS_surf> Initial E=       -56.4373614752 t=         2.3
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35471  2.61498  2.86064
gen_sites> Generated   5 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   5 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4373614752 after         0 quenches, t=         2.3
QALCS> Final E=       -56.4373614752 t=         2.3
 Qu      13494 E=    -54.6068817942504     steps=   77 RMS= 0.19633E-02 Markov E=    -56.4373614752165     t=        2.3
QALCS> Initial E=       -54.6068817943 t=         2.3
scan_nbrhd> Try    1 :   14 <->    4 => dE=   -0.2782962690
scan_nbrhd> Try    1 :   10 <->   12 => dE=   -0.0007233799
scan_nbrhd> Try    2 :   12 <->   11 => dE=   -0.0961684606
scan_nbrhd> Try    1 :   11 <->    6 => dE=   -0.0164134648
scan_nbrhd> Try    1 :   18 <->    7 => dE=   -0.0492192674
scan_nbrhd> Try    2 :    6 <->   11 => dE=   -0.0203618664
scan_nbrhd> Try   15 :    2 <->    3 => dE=   -0.4477240203
scan_nbrhd> Try    1 :    3 <->    2 => dE=   -0.1602751116
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -55.6760636342 after        64 quenches t=         2.4
QALCS> Swap-sequence length:     8 Hamming distance:     6
QALCS_surf> Initial E=       -55.6760636342 t=         2.4
build_nnlists> MIN and AVE NN-counts:  3  6.737
build_nnlists> MIN, AVE, MAX NN-distances:   2.44279  2.62050  2.84033
gen_sites> Generated   2 v-site(s) of weight  3
QALCS_surf>   1 atom(s) and   2 v-site(s) => NAVPAIRS=      2
QALCS_surf> New E_BEST=       -55.9251754465 for A,V=   17   1
QALCS_surf> New E_BEST=       -55.9486033731 for A,V=   17   2
build_nnlists> MIN and AVE NN-counts:  4  6.947
build_nnlists> MIN, AVE, MAX NN-distances:   2.38079  2.62481  2.86438
gen_sites> Generated   1 v-site(s) of weight  6
QALCS_surf>   1 atom(s) and   1 v-site(s) => NAVPAIRS=      1
QALCS_surf> New E_BEST=       -56.3517813204 for A,V=    1   1
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.36140  2.62290  2.84790
gen_sites> Generated   4 v-site(s) of weight  2
QALCS_surf>   0 atom(s) and   4 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.3517813204 after         3 quenches, t=         2.4
scan_nbrhd> Try    1 :   17 <->   18 => dE=   -0.0202590296
scan_nbrhd> Try    2 :    2 <->   14 => dE=   -0.0496729943
scan_nbrhd> Try    1 :    1 <->    2 => dE=   -0.0028420309
scan_nbrhd> Try    4 :   13 <->   10 => dE=   -0.0184862245
scan_nbrhd> Try   32 :   19 <->   13 => dE=   -0.0159911581
gsaveit> Target hit after           13603 quenches          375108 function calls.
gsaveit> Energy=      -56.4624372264 target=      -56.4624400000
scan_nbrhd> Try    1 :   10 <->   12 => dE=   -0.0034044686
scan_nbrhd> Failed to find improvement after     40 trial swaps!
QALCS> Biminimum E=       -56.4624372264 after        81 quenches t=         2.4
QALCS> Swap-sequence length:     6 Hamming distance:     7
QALCS_surf> Initial E=       -56.4624372264 t=         2.4
build_nnlists> MIN and AVE NN-counts:  6  7.158
build_nnlists> MIN, AVE, MAX NN-distances:   2.35680  2.61147  2.74778
gen_sites> Failed to generate adequate v-sites!
QALCS_surf>   0 atom(s) and   0 v-site(s) => NAVPAIRS=      0
QALCS_surf> Refined E=       -56.4624372264 after         0 quenches, t=         2.4
QALCS> Final E=       -56.4624372264 t=         2.4
Acceptance ratio for run=     0.35000 Step=     1.45000 Angular step factor=     0.00000 T=     0.11025
1 13643 375769         2.3657480000
Tightly converging the SAVE lowest energy minima found
NOTE: these may NOT match the other output files - see below for a sorted list of Lowest minima
Final Quench      1 energy=    -56.46244102     steps=   14 RMS force=  0.9523135E-05 time=        2.37
After re-sorting, the lowest found minima are (lowest free energy subtracted if applicable):
Lowest Minimum      1 Energy=     -56.46244102    
time elapsed                2.4 seconds
Number of potential calls             375786
