Starting serial execution
parse_MGupta_params> Gupta system with   2 species.
parse_MGupta_params> Atom count for each species:
    12    43 
parse_MGupta_params> SPEC_I, SPEC_J, A, P, Q, XI, R0:
   1   1  2.975000E-1  1.061200E+1  4.004000E+0  2.695000E+0  2.774700E+0
   1   2  2.300000E-1  1.074000E+1  3.870000E+0  2.200000E+0  2.760000E+0
   2   2  1.746000E-1  1.086700E+1  3.742000E+0  1.718000E+0  2.748500E+0
Initial coordinates:
       -5.0196764500       -1.1903569600       -2.8725981200
       -3.5837950700        4.5715676500       -1.0599242600
       -4.9769875300        0.2436656000        3.1680406500
       -2.5944787300       -5.1566530000        1.2425247500
       -0.3402069600        1.8460501900       -5.5984477900
        0.2712223800       -4.1663237900       -4.1754573300
       -0.2711674700        4.1663140100        4.1754524000
        2.5944888700        5.1566400800       -1.2424957600
        3.5838003500       -4.5715432700        1.0599395200
        0.3402624600       -1.8460313500        5.5984370000
        4.9770128500       -0.2436480100       -3.1679780900
        5.0196501100        1.1903483500        2.8725781600
       -4.3339519300        1.7032620300       -1.9809866400
       -3.8355904000       -3.1972675800       -0.8211420500
       -2.3920104800       -2.6983950400       -3.5504200700
       -2.7000139300        0.3302977100       -4.2672422700
       -5.0357659600       -0.4768917800        0.1488239500
       -0.0347514700       -1.1688228800       -4.9235413600
       -3.8140795500       -2.4748852200        2.2217900900
        1.9419344200       -4.4016491500       -1.5694197600
       -4.3124414800        2.4256396500        1.0619462900
        1.1355709800        3.5275637500       -3.4460811000
       -2.6437285600        2.2215017200        3.6992336000
       -2.3357237800       -0.8071858500        4.4160551600
        0.4983619800       -4.9005198000        1.1598419900
       -0.4983592700        4.9005205500       -1.1598393300
        2.3357588100        0.8071957000       -4.4160340900
       -1.9766980000        3.2328281900       -3.3541140500
        2.6437616100       -2.2214929500       -3.6992137300
       -1.1703337800       -4.6963871000       -1.4774499300
       -1.1355564300       -3.5275550300        3.4460920600
       -1.9419218100        4.4016486000        1.5694301700
        5.0357351400        0.4768932100       -0.1488008500
        1.1703449500        4.6963656000        1.4774487100
        1.9767067300       -3.2328075900        3.3541011800
        2.7000158100       -0.3302948800        4.2672010000
        2.3920131600        2.6983739000        3.5503847700
        4.3124375600       -2.4256175500       -1.0619120800
        3.8140800300        2.4748808100       -2.2217455500
        0.0348036900        1.1688235900        4.9235185300
        3.8355614500        3.1972416100        0.8211445000
        4.3339187700       -1.7032456600        1.9809756700
       -0.0000390500       -0.0000092500       -0.0000223200
       -2.4646836400       -0.5844704400       -1.4104582100
       -1.7596663000        2.2446446200       -0.5204345200
       -1.2739101300       -2.5319305100        0.6100721000
       -2.4437280600        0.1196357300        1.5555025300
        0.1331525900       -2.0456768700       -2.0501668100
       -0.1670605600        0.9064099100       -2.7488578300
        2.4646459300        0.5844606800        1.4104349400
        1.7596340100       -2.2446523700        0.5204190100
        1.2738780500        2.5319245100       -0.6100862300
       -0.1331727900        2.0456704500        2.0501488300
        2.4437053400       -0.1196391100       -1.5555073900
        0.1670415500       -0.9064153800        2.7488399600
  55 LJ atoms
Container radius=       10.0000000000
Sloppy quench tolerance for RMS gradient .1000000000E-06
In run   1 temperature=      1.0000 step size and angular threshold=      0.0000      0.0000 all fixed
Configuration will be reset to quench geometry
Sampling using Boltzmann weights
Nocedal LBFGS minimisation
Number of updates before reset in LBFGS=     4
Maximum step size=        0.4000000000
Guess for initial diagonal elements in LBFGS=  0.1000    
Final quench tolerance for RMS gradient .1000000000E-07
Energy difference criterion for minima=   0.0000010000
Maximum number of iterations: sloppy quenches  1000 final quenches  1000
Run   1:     10000 steps with temperature scaled by  0.10000000E+01
Maximum allowed energy rise during a minimisation=    0.1000000000E-09
Calculating initial energy
Qu          0 E=    -215.3282113     steps=   39 RMS= 0.67964E-07 Markov E=    -215.3282113     t=        0.0
Starting MC run of      10000 steps
Temperature will be multiplied by      1.00000000 at every step
randmultiperm> Permuted labels of atoms in group  1
Qu          1 E=    -218.0834694     steps=   62 RMS= 0.86963E-07 Markov E=    -215.3282113     t=        0.1
QALCS> Initial E=      -218.0834693881 t=         0.1
scan_nbrhd> Try    1 :    1 <->   48 => dE=   -0.8225025302
scan_nbrhd> Try    1 :   12 <->   54 => dE=   -0.7517133281
scan_nbrhd> Try    1 :    8 <->   46 => dE=   -0.7253726764
scan_nbrhd> Try    1 :    9 <->   52 => dE=   -0.6896123544
scan_nbrhd> Try    1 :   24 <->   47 => dE=   -0.4639551203
scan_nbrhd> Try    1 :   37 <->   50 => dE=   -0.4498246169
scan_nbrhd> Try    1 :   38 <->   51 => dE=   -0.4280034575
scan_nbrhd> Try    1 :   23 <->   53 => dE=   -0.3881729273
scan_nbrhd> Try    1 :   26 <->   49 => dE=   -0.3748017118
scan_nbrhd> Try    1 :   28 <->   45 => dE=   -0.3920076966
scan_nbrhd> No swaps with -ve gain!
QALCS> Biminimum E=      -223.5694358076 after       526 quenches t=        15.1
QALCS> Swap-sequence length:    10 end-to-end distance:    10
randmultiperm> Permuted labels of atoms in group  1
Qu        528 E=    -219.7572273     steps=   57 RMS= 0.96114E-07 Markov E=    -223.5694358     t=       15.1
QALCS> Initial E=      -219.7572273096 t=        15.1
scan_nbrhd> Try    1 :    2 <->   47 => dE=   -0.8065614542
scan_nbrhd> Try    1 :   16 <->   46 => dE=   -0.5090533006
scan_nbrhd> Try    1 :   39 <->   52 => dE=   -0.4762201609
scan_nbrhd> Try    1 :   33 <->   50 => dE=   -0.4430025617
scan_nbrhd> Try    1 :   37 <->   54 => dE=   -0.3978547242
scan_nbrhd> Try    1 :   25 <->   53 => dE=   -0.3837008498
scan_nbrhd> Try    1 :   29 <->   48 => dE=   -0.4038077500
scan_nbrhd> Try    1 :   40 <->   55 => dE=   -0.3920076966
scan_nbrhd> No swaps with -ve gain!
QALCS> Biminimum E=      -223.5694358076 after       524 quenches t=        30.1
QALCS> Swap-sequence length:     8 end-to-end distance:     8
randmultiperm> Permuted labels of atoms in group  1
Qu       1053 E=    -217.6732364     steps=   58 RMS= 0.93161E-07 Markov E=    -223.5694358     t=       30.1
QALCS> Initial E=      -217.6732364343 t=        30.1
scan_nbrhd> Try    1 :   10 <->   54 => dE=   -0.9319421366
scan_nbrhd> Try    1 :    9 <->   48 => dE=   -0.7839576033
scan_nbrhd> Try    1 :    5 <->   49 => dE=   -0.7120564174
scan_nbrhd> Try    1 :   40 <->   47 => dE=   -0.5349149647
scan_nbrhd> Try    1 :   19 <->   55 => dE=   -0.4722579577
scan_nbrhd> Try    1 :   36 <->   44 => dE=   -0.4320338495
scan_nbrhd> Try    1 :   14 <->   51 => dE=   -0.4400045589
scan_nbrhd> Try    1 :   25 <->   46 => dE=   -0.4246376586
scan_nbrhd> Try    1 :   28 <->   52 => dE=   -0.3975848182
scan_nbrhd> Try    1 :   34 <->   45 => dE=   -0.3748017118
scan_nbrhd> Try    1 :   32 <->   53 => dE=   -0.3920076966
scan_nbrhd> No swaps with -ve gain!
QALCS> Biminimum E=      -223.5694358076 after       527 quenches t=        45.4
QALCS> Swap-sequence length:    11 end-to-end distance:    11
randmultiperm> Permuted labels of atoms in group  1
Qu       1581 E=    -218.0011866     steps=   58 RMS= 0.75792E-07 Markov E=    -223.5694358     t=       45.4
QALCS> Initial E=      -218.0011865951 t=        45.4
scan_nbrhd> Try    1 :    8 <->   55 => dE=   -0.8774060727
scan_nbrhd> Try    1 :    4 <->   49 => dE=   -0.8236979413
scan_nbrhd> Try    1 :   39 <->   50 => dE=   -0.5873040263
scan_nbrhd> Try    1 :   43 <->   44 => dE=   -0.4340771642
scan_nbrhd> Try    1 :   19 <->   47 => dE=   -0.4664742487
scan_nbrhd> Try    1 :   17 <->   48 => dE=   -0.4131155948
scan_nbrhd> Try    1 :   20 <->   46 => dE=   -0.4030016540
scan_nbrhd> Try    1 :   25 <->   51 => dE=   -0.4229760569
scan_nbrhd> Try    1 :   26 <->   45 => dE=   -0.3733870452
scan_nbrhd> Try    1 :   32 <->   52 => dE=   -0.3748017118
scan_nbrhd> Try    1 :   34 <->   53 => dE=   -0.3920076966
scan_nbrhd> No swaps with -ve gain!
QALCS> Biminimum E=      -223.5694358076 after       527 quenches t=        60.6
QALCS> Swap-sequence length:    11 end-to-end distance:    11
randmultiperm> Permuted labels of atoms in group  1
Qu       2109 E=    -218.5731060     steps=   58 RMS= 0.85024E-07 Markov E=    -223.5694358     t=       60.7
QALCS> Initial E=      -218.5731060180 t=        60.7
scan_nbrhd> Try    1 :   10 <->   47 => dE=   -0.8322290352
scan_nbrhd> Try    1 :    8 <->   52 => dE=   -0.7234544326
scan_nbrhd> Try    1 :   20 <->   54 => dE=   -0.5274100484
scan_nbrhd> Try    1 :   23 <->   44 => dE=   -0.4714075082
scan_nbrhd> Try    1 :   25 <->   46 => dE=   -0.4273266083
scan_nbrhd> Try    1 :   30 <->   48 => dE=   -0.4495948823
scan_nbrhd> Try    1 :   39 <->   53 => dE=   -0.3853923569
scan_nbrhd> Try    1 :   16 <->   49 => dE=   -0.4127055092
scan_nbrhd> Try    1 :   40 <->   50 => dE=   -0.3748017118
scan_nbrhd> Try    1 :   36 <->   55 => dE=   -0.3920076966
scan_nbrhd> No swaps with -ve gain!
QALCS> Biminimum E=      -223.5694358076 after       526 quenches t=        75.8
QALCS> Swap-sequence length:    10 end-to-end distance:    10
randmultiperm> Permuted labels of atoms in group  1
Qu       2636 E=    -217.4063558     steps=   58 RMS= 0.68056E-07 Markov E=    -223.5694358     t=       75.8
QALCS> Initial E=      -217.4063557811 t=        75.8
scan_nbrhd> Try    1 :    4 <->   54 => dE=   -0.9218408096
scan_nbrhd> Try    1 :    2 <->   53 => dE=   -0.7842564761
scan_nbrhd> Try    1 :    8 <->   49 => dE=   -0.7209346385
scan_nbrhd> Try    1 :    6 <->   51 => dE=   -0.6891460888
scan_nbrhd> Try    1 :   14 <->   48 => dE=   -0.5387738880
scan_nbrhd> Try    1 :   33 <->   52 => dE=   -0.4805374985
scan_nbrhd> Try    1 :   28 <->   55 => dE=   -0.4218281590
scan_nbrhd> Try    1 :   19 <->   44 => dE=   -0.4194750773
scan_nbrhd> Try    1 :   36 <->   50 => dE=   -0.4132468158
scan_nbrhd> Try    1 :   17 <->   47 => dE=   -0.3810328782
scan_nbrhd> Try    1 :   32 <->   45 => dE=   -0.3920076966
scan_nbrhd> No swaps with -ve gain!
QALCS> Biminimum E=      -223.5694358076 after       527 quenches t=        91.1
QALCS> Swap-sequence length:    11 end-to-end distance:    11
randmultiperm> Permuted labels of atoms in group  1
Qu       3164 E=    -217.4947215     steps=   61 RMS= 0.45643E-07 Markov E=    -223.5694358     t=       91.1
QALCS> Initial E=      -217.4947215379 t=        91.1
scan_nbrhd> Try    1 :    3 <->   46 => dE=   -0.8609455057
scan_nbrhd> Try    1 :    8 <->   48 => dE=   -0.7674562052
scan_nbrhd> Try    1 :   31 <->   45 => dE=   -0.5685451491
scan_nbrhd> Try    1 :   34 <->   52 => dE=   -0.5303002076
scan_nbrhd> Try    1 :   24 <->   55 => dE=   -0.4827762918
scan_nbrhd> Try    1 :   21 <->   47 => dE=   -0.4507292864
scan_nbrhd> Try    1 :   40 <->   53 => dE=   -0.4545868293
scan_nbrhd> Try    1 :   33 <->   51 => dE=   -0.4017341141
scan_nbrhd> Try    1 :   42 <->   50 => dE=   -0.4026583449
scan_nbrhd> Try    1 :   39 <->   54 => dE=   -0.3881729273
scan_nbrhd> Try    1 :   18 <->   44 => dE=   -0.3748017118
scan_nbrhd> Try    1 :   16 <->   49 => dE=   -0.3920076966
scan_nbrhd> No swaps with -ve gain!
QALCS> Biminimum E=      -223.5694358076 after       528 quenches t=       106.6
QALCS> Swap-sequence length:    12 end-to-end distance:    12
randmultiperm> Permuted labels of atoms in group  1
Qu       3693 E=    -218.2046526     steps=   57 RMS= 0.92887E-07 Markov E=    -223.5694358     t=      106.6
QALCS> Initial E=      -218.2046526420 t=       106.6
scan_nbrhd> Try    1 :    2 <->   46 => dE=   -1.0118877768
scan_nbrhd> Try    1 :    8 <->   54 => dE=   -0.7943950839
scan_nbrhd> Try    1 :   21 <->   49 => dE=   -0.5308761684
scan_nbrhd> Try    1 :   40 <->   55 => dE=   -0.4947472915
scan_nbrhd> Try    1 :   13 <->   44 => dE=   -0.4653783294
scan_nbrhd> Try    1 :   16 <->   52 => dE=   -0.4349946436
scan_nbrhd> Try    1 :   35 <->   51 => dE=   -0.4240174695
scan_nbrhd> Try    1 :   20 <->   48 => dE=   -0.4167068827
scan_nbrhd> Try    1 :   23 <->   47 => dE=   -0.3997718232
scan_nbrhd> Try    1 :   41 <->   50 => dE=   -0.3920076966
scan_nbrhd> No swaps with -ve gain!
QALCS> Biminimum E=      -223.5694358076 after       526 quenches t=       121.7
QALCS> Swap-sequence length:    10 end-to-end distance:    10
randmultiperm> Permuted labels of atoms in group  1
Qu       4220 E=    -218.7222002     steps=   57 RMS= 0.89485E-07 Markov E=    -223.5694358     t=      121.7
QALCS> Initial E=      -218.7222002079 t=       121.7
scan_nbrhd> Try    1 :    4 <->   52 => dE=   -0.8115948639
scan_nbrhd> Try    1 :   12 <->   51 => dE=   -0.7659695610
scan_nbrhd> Try    1 :    6 <->   49 => dE=   -0.6784517944
scan_nbrhd> Try    1 :   14 <->   48 => dE=   -0.5313901809
scan_nbrhd> Try    1 :   31 <->   46 => dE=   -0.4558020826
scan_nbrhd> Try    1 :   33 <->   50 => dE=   -0.4267072989
scan_nbrhd> Try    1 :   40 <->   45 => dE=   -0.3883677610
scan_nbrhd> Try    1 :   13 <->   55 => dE=   -0.3969443604
scan_nbrhd> Try    1 :   24 <->   47 => dE=   -0.3920076966
scan_nbrhd> No swaps with -ve gain!
QALCS> Biminimum E=      -223.5694358076 after       525 quenches t=       136.8
QALCS> Swap-sequence length:     9 end-to-end distance:     9
randmultiperm> Permuted labels of atoms in group  1
Qu       4746 E=    -219.6550741     steps=   57 RMS= 0.73953E-07 Markov E=    -223.5694358     t=      136.8
QALCS> Initial E=      -219.6550740617 t=       136.8
scan_nbrhd> Try    1 :   12 <->   48 => dE=   -0.9889271931
scan_nbrhd> Try    1 :   36 <->   49 => dE=   -0.6525734609
scan_nbrhd> Try    1 :   37 <->   54 => dE=   -0.5758625549
scan_nbrhd> Try    1 :   26 <->   45 => dE=   -0.4711579289
scan_nbrhd> Try    1 :   42 <->   51 => dE=   -0.4528000333
scan_nbrhd> Try    1 :   14 <->   46 => dE=   -0.3810328782
scan_nbrhd> Try    1 :   24 <->   47 => dE=   -0.3920076966
scan_nbrhd> No swaps with -ve gain!
QALCS> Biminimum E=      -223.5694358076 after       523 quenches t=       151.5
QALCS> Swap-sequence length:     7 end-to-end distance:     7
randmultiperm> Permuted labels of atoms in group  1
Qu       5270 E=    -219.4679651     steps=   58 RMS= 0.67540E-07 Markov E=    -223.5694358     t=      151.6
QALCS> Initial E=      -219.4679651111 t=       151.6
scan_nbrhd> Try    1 :    5 <->   50 => dE=   -0.8467160619
scan_nbrhd> Try    1 :   10 <->   53 => dE=   -0.6703488608
scan_nbrhd> Try    1 :   43 <->   48 => dE=   -0.4654552000
scan_nbrhd> Try    1 :   38 <->   55 => dE=   -0.4959044940
scan_nbrhd> Try    1 :   13 <->   44 => dE=   -0.4435311623
scan_nbrhd> Try    1 :   25 <->   51 => dE=   -0.4127055092
scan_nbrhd> Try    1 :   28 <->   52 => dE=   -0.3748017118
scan_nbrhd> Try    1 :   26 <->   45 => dE=   -0.3920076966
scan_nbrhd> No swaps with -ve gain!
QALCS> Biminimum E=      -223.5694358076 after       524 quenches t=       166.5
QALCS> Swap-sequence length:     8 end-to-end distance:     8
randmultiperm> Permuted labels of atoms in group  1
Qu       5795 E=    -216.9708232     steps=   64 RMS= 0.62806E-07 Markov E=    -223.5694358     t=      166.5
QALCS> Initial E=      -216.9708231854 t=       166.5
scan_nbrhd> Try    1 :    8 <->   47 => dE=   -0.8731193224
scan_nbrhd> Try    1 :    9 <->   49 => dE=   -0.8004583719
scan_nbrhd> Try    1 :    4 <->   55 => dE=   -0.7655181653
scan_nbrhd> Try    1 :    2 <->   45 => dE=   -0.7057678982
scan_nbrhd> Try    1 :   27 <->   48 => dE=   -0.5128060038
scan_nbrhd> Try    1 :   39 <->   54 => dE=   -0.4989252205
scan_nbrhd> Try    1 :   38 <->   52 => dE=   -0.4286674787
scan_nbrhd> Try    1 :   34 <->   51 => dE=   -0.4136941058
scan_nbrhd> Try    1 :   35 <->   53 => dE=   -0.4112242359
scan_nbrhd> Try    1 :   37 <->   50 => dE=   -0.4153912448
scan_nbrhd> Try    1 :   30 <->   46 => dE=   -0.3810328782
scan_nbrhd> Try    1 :   17 <->   44 => dE=   -0.3920076966
scan_nbrhd> No swaps with -ve gain!
QALCS> Biminimum E=      -223.5694358076 after       528 quenches t=       181.9
QALCS> Swap-sequence length:    12 end-to-end distance:    12
randmultiperm> Permuted labels of atoms in group  1
Qu       6324 E=    -219.0449257     steps=   59 RMS= 0.58847E-07 Markov E=    -223.5694358     t=      181.9
QALCS> Initial E=      -219.0449256957 t=       182.0
scan_nbrhd> Try    1 :    5 <->   48 => dE=   -0.7992564612
scan_nbrhd> Try    1 :   11 <->   50 => dE=   -0.7272458565
scan_nbrhd> Try    1 :   17 <->   51 => dE=   -0.4804680918
scan_nbrhd> Try    1 :   42 <->   53 => dE=   -0.4619287783
scan_nbrhd> Try    1 :   26 <->   52 => dE=   -0.4423771758
scan_nbrhd> Try    1 :   33 <->   54 => dE=   -0.4285303692
scan_nbrhd> Try    1 :   14 <->   44 => dE=   -0.4178939707
scan_nbrhd> Try    1 :   23 <->   55 => dE=   -0.3748017118
scan_nbrhd> Try    1 :   24 <->   47 => dE=   -0.3920076966
scan_nbrhd> No swaps with -ve gain!
QALCS> Biminimum E=      -223.5694358076 after       525 quenches t=       197.0
QALCS> Swap-sequence length:     9 end-to-end distance:     9
randmultiperm> Permuted labels of atoms in group  1
Qu       6850 E=    -217.4453853     steps=   60 RMS= 0.82993E-07 Markov E=    -223.5694358     t=      197.0
QALCS> Initial E=      -217.4453853336 t=       197.0
scan_nbrhd> Try    1 :    2 <->   44 => dE=   -0.9157638906
scan_nbrhd> Try    1 :    8 <->   50 => dE=   -0.8633097951
scan_nbrhd> Try    1 :   11 <->   49 => dE=   -0.7448977449
scan_nbrhd> Try    1 :   10 <->   55 => dE=   -0.6954692063
scan_nbrhd> Try    1 :    4 <->   46 => dE=   -0.6605583599
scan_nbrhd> Try    1 :    3 <->   54 => dE=   -0.6119020802
scan_nbrhd> Try    1 :   31 <->   47 => dE=   -0.4526344794
scan_nbrhd> Try    1 :   32 <->   53 => dE=   -0.4127055092
scan_nbrhd> Try    1 :   29 <->   51 => dE=   -0.3748017118
scan_nbrhd> Try    1 :   20 <->   48 => dE=   -0.3920076966
scan_nbrhd> No swaps with -ve gain!
QALCS> Biminimum E=      -223.5694358076 after       526 quenches t=       212.2
QALCS> Swap-sequence length:    10 end-to-end distance:    10
randmultiperm> Permuted labels of atoms in group  1
Qu       7377 E=    -217.2907545     steps=   58 RMS= 0.96004E-07 Markov E=    -223.5694358     t=      212.2
QALCS> Initial E=      -217.2907544671 t=       212.2
scan_nbrhd> Try    1 :   12 <->   49 => dE=   -0.9159905473
scan_nbrhd> Try    1 :    9 <->   45 => dE=   -0.8337147424
scan_nbrhd> Try    1 :    7 <->   55 => dE=   -0.7124762113
scan_nbrhd> Try    1 :   36 <->   52 => dE=   -0.5080183835
scan_nbrhd> Try    1 :   20 <->   51 => dE=   -0.4576791198
scan_nbrhd> Try    1 :   43 <->   47 => dE=   -0.4160395823
scan_nbrhd> Try    1 :   17 <->   54 => dE=   -0.4332710015
scan_nbrhd> Try    1 :   38 <->   46 => dE=   -0.4192081911
scan_nbrhd> Try    1 :   30 <->   44 => dE=   -0.3959375192
scan_nbrhd> Try    1 :   15 <->   48 => dE=   -0.4133054673
scan_nbrhd> Try    1 :   40 <->   53 => dE=   -0.3810328782
scan_nbrhd> Try    1 :   41 <->   50 => dE=   -0.3920076966
scan_nbrhd> No swaps with -ve gain!
QALCS> Biminimum E=      -223.5694358076 after       528 quenches t=       227.6
QALCS> Swap-sequence length:    12 end-to-end distance:    12
randmultiperm> Permuted labels of atoms in group  1
Qu       7906 E=    -218.4791903     steps=   59 RMS= 0.81018E-07 Markov E=    -223.5694358     t=      227.7
QALCS> Initial E=      -218.4791902741 t=       227.7
scan_nbrhd> Try    1 :    4 <->   49 => dE=   -0.8995228755
scan_nbrhd> Try    1 :    8 <->   45 => dE=   -0.7996430781
scan_nbrhd> Try    1 :    3 <->   44 => dE=   -0.7363056129
scan_nbrhd> Try    1 :    7 <->   53 => dE=   -0.6635208017
scan_nbrhd> Try    1 :   25 <->   51 => dE=   -0.4432827538
scan_nbrhd> Try    1 :   24 <->   47 => dE=   -0.3929880757
scan_nbrhd> Try    1 :   40 <->   55 => dE=   -0.3881729273
scan_nbrhd> Try    1 :   42 <->   54 => dE=   -0.3748017118
scan_nbrhd> Try    1 :   33 <->   50 => dE=   -0.3920076966
scan_nbrhd> No swaps with -ve gain!
QALCS> Biminimum E=      -223.5694358076 after       525 quenches t=       242.7
QALCS> Swap-sequence length:     9 end-to-end distance:     9
randmultiperm> Permuted labels of atoms in group  1
Qu       8432 E=    -219.1420789     steps=   55 RMS= 0.78680E-07 Markov E=    -223.5694358     t=      242.7
QALCS> Initial E=      -219.1420788559 t=       242.7
scan_nbrhd> Try    1 :    1 <->   53 => dE=   -0.8283413414
scan_nbrhd> Try    1 :   31 <->   47 => dE=   -0.6261980841
scan_nbrhd> Try    1 :   27 <->   54 => dE=   -0.4847889821
scan_nbrhd> Try    1 :   39 <->   45 => dE=   -0.4548809756
scan_nbrhd> Try    1 :   28 <->   49 => dE=   -0.4403523418
scan_nbrhd> Try    1 :   35 <->   55 => dE=   -0.4378128909
scan_nbrhd> Try    1 :   16 <->   44 => dE=   -0.3881729273
scan_nbrhd> Try    1 :   30 <->   51 => dE=   -0.3748017118
scan_nbrhd> Try    1 :   20 <->   48 => dE=   -0.3920076966
scan_nbrhd> No swaps with -ve gain!
QALCS> Biminimum E=      -223.5694358076 after       525 quenches t=       257.7
QALCS> Swap-sequence length:     9 end-to-end distance:     9
randmultiperm> Permuted labels of atoms in group  1
Qu       8958 E=    -219.7244030     steps=   56 RMS= 0.81239E-07 Markov E=    -223.5694358     t=      257.7
QALCS> Initial E=      -219.7244030487 t=       257.7
scan_nbrhd> Try    1 :   37 <->   44 => dE=   -0.7127112307
scan_nbrhd> Try    1 :   35 <->   46 => dE=   -0.5388933404
scan_nbrhd> Try    1 :   25 <->   48 => dE=   -0.4869700873
scan_nbrhd> Try    1 :   34 <->   52 => dE=   -0.4833820785
scan_nbrhd> Try    1 :   36 <->   55 => dE=   -0.4377323995
scan_nbrhd> Try    1 :   27 <->   49 => dE=   -0.4123030477
scan_nbrhd> Try    1 :   23 <->   47 => dE=   -0.3810328782
scan_nbrhd> Try    1 :   13 <->   45 => dE=   -0.3920076966
scan_nbrhd> No swaps with -ve gain!
QALCS> Biminimum E=      -223.5694358076 after       524 quenches t=       272.6
QALCS> Swap-sequence length:     8 end-to-end distance:     8
randmultiperm> Permuted labels of atoms in group  1
Qu       9483 E=    -218.0087899     steps=   58 RMS= 0.73749E-07 Markov E=    -223.5694358     t=      272.6
QALCS> Initial E=      -218.0087898630 t=       272.6
scan_nbrhd> Try    1 :    2 <->   55 => dE=   -0.9115641835
scan_nbrhd> Try    1 :   12 <->   47 => dE=   -0.7746270440
scan_nbrhd> Try    1 :   11 <->   48 => dE=   -0.7272610364
scan_nbrhd> Try    1 :    9 <->   51 => dE=   -0.6921156008
scan_nbrhd> Try    1 :   16 <->   52 => dE=   -0.4535783940
scan_nbrhd> Try    1 :   39 <->   54 => dE=   -0.4189650909
scan_nbrhd> Try    1 :   33 <->   50 => dE=   -0.4275522592
scan_nbrhd> Try    1 :   28 <->   49 => dE=   -0.3881729273
scan_nbrhd> Try    1 :   15 <->   46 => dE=   -0.3748017118
scan_nbrhd> Try    1 :   14 <->   44 => dE=   -0.3920076966
scan_nbrhd> No swaps with -ve gain!
QALCS> Biminimum E=      -223.5694358076 after       526 quenches t=       287.7
QALCS> Swap-sequence length:    10 end-to-end distance:    10
Acceptance ratio for run=     0.00000 Step=     0.00000 Angular step factor=     0.00000 T=     1.00000
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=    -223.5694358     steps=   10 RMS force=  0.9239536E-08 time=      287.72
After re-sorting, the lowest found minima are (lowest free energy subtracted if applicable):
Lowest Minimum      1 Energy=     -223.5694358    
pgsym> Spherical top diagnosed.
check_sph_axes> Found 2-fold axis.
check_sph_axes> Found 3-fold axis.
check_sph_axes> Found 5-fold axis.
check_inversion> Inversion symmetry present.
pgsym> Identified point group Ih   from   4 sym. ops.
pgsym> Completing the set yields 120 sym. ops.
time elapsed              287.7 seconds
Number of potential calls             580443
