Starting serial execution
keyword> Sutton-Chen potential with    1 particle types. Numbers of each particle:
   304 
keyrwords> SPEC_I, SPEC_J, N, M, A, EPS, C:
keywords>   1   1  12   6  1.000000E+0  1.000000E+0  1.444100E+2
   5.0000000000000000   0.0000000000000000   0.0000000000000000
   3.0616169978683831E-16   5.0000000000000000   0.0000000000000000
   6.1232339957367661E-15   1.6081226496766367E-14   1.0000000000000000E+02
Initial coordinates:
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 304 LJ atoms
io1>    100 atoms will be frozen:
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   100
Sloppy quench tolerance for RMS gradient .1000000000E-01
In run   1 temperature will be fixed - see below for value
Step size and angular threshold will be adjusted for acceptance ratio       0.5000 initial values=      0.7500      0.0000
Configuration will be reset to quench geometry
Sampling using Boltzmann weights
Periodic boundary conditions, box lengths:       5.0000000      5.0000000    100.0000000
Cutoff=      2.5000000
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-02
Energy difference criterion for minima=   0.0200000000
Maximum number of iterations: sloppy quenches   500 final quenches   500
Run   1:       100 steps with temperature scaled by  0.10000000E+01
Maximum allowed energy rise during a minimisation=    0.1000000000E-09
Calculating initial energy
Qu          0 E=  -324177.8375442388 steps=   59 RMS= 0.72069E-02 Markov E=    -324177.8375     t=        0.2
Starting MC run of        100 steps
Temperature will be multiplied by      1.00000000 at every step
Qu          1 E=  -324189.8938060945 steps=   68 RMS= 0.68485E-02 Markov E=    -324177.8375     t=        0.5
Qu          2 E=  -324269.2755938991 steps=   63 RMS= 0.52092E-02 Markov E=    -324189.8938     t=        0.8
Qu          3 E=  -323854.7519338757 steps=   76 RMS= 0.78373E-02 Markov E=    -324269.2756     t=        1.1
Qu          4 E=  -324269.1553891773 steps=   88 RMS= 0.71086E-02 Markov E=    -324269.2756     t=        1.5
Qu          5 E=  -324176.9285443242 steps=   64 RMS= 0.70740E-02 Markov E=    -324269.2756     t=        1.7
Qu          6 E=  -324269.3385749423 steps=   58 RMS= 0.47426E-02 Markov E=    -324269.2756     t=        2.0
Qu          7 E=  -324191.2997342910 steps=  105 RMS= 0.63452E-02 Markov E=    -324269.3386     t=        2.4
Qu          8 E=  -324190.6878801336 steps=  105 RMS= 0.79938E-02 Markov E=    -324269.3386     t=        2.9
Qu          9 E=  -324190.4526593775 steps=   70 RMS= 0.53960E-02 Markov E=    -324269.3386     t=        3.2
Qu         10 E=  -324269.4806625214 steps=   83 RMS= 0.84748E-02 Markov E=    -324269.3386     t=        3.5
Qu         11 E=  -324269.3885326085 steps=   79 RMS= 0.60951E-02 Markov E=    -324269.4807     t=        3.8
Qu         12 E=  -323967.5670731191 steps=   81 RMS= 0.94112E-02 Markov E=    -324269.4807     t=        4.1
Qu         13 E=  -324284.1369876548 steps=   88 RMS= 0.80936E-02 Markov E=    -324269.4807     t=        4.6
Qu         14 E=  -324383.7801416717 steps=   89 RMS= 0.76838E-02 Markov E=    -324284.1370     t=        5.0
Qu         15 E=  -324282.6626520522 steps=  112 RMS= 0.99336E-02 Markov E=    -324383.7801     t=        5.5
Qu         16 E=  -323888.3280273305 steps=  102 RMS= 0.84303E-02 Markov E=    -324383.7801     t=        5.9
Qu         17 E=  -324059.4648463002 steps=   73 RMS= 0.69518E-02 Markov E=    -324383.7801     t=        6.2
Qu         18 E=  -324383.7801455229 steps=   87 RMS= 0.90164E-02 Markov E=    -324383.7801     t=        6.5
Qu         19 E=  -324371.8768964108 steps=   88 RMS= 0.94697E-02 Markov E=    -324383.7801     t=        6.9
Qu         20 E=  -324364.1152639731 steps=   57 RMS= 0.84389E-02 Markov E=    -324383.7801     t=        7.1
Qu         21 E=  -324383.7801414665 steps=   67 RMS= 0.93251E-02 Markov E=    -324383.7801     t=        7.4
Qu         22 E=  -324063.7680544555 steps=   75 RMS= 0.78050E-02 Markov E=    -324383.7801     t=        7.7
Qu         23 E=  -324383.7801464958 steps=   75 RMS= 0.62107E-02 Markov E=    -324383.7801     t=        8.1
Qu         24 E=  -324014.9814031074 steps=   84 RMS= 0.63547E-02 Markov E=    -324383.7801     t=        8.4
Qu         25 E=  -324113.6050238463 steps=   74 RMS= 0.89573E-02 Markov E=    -324383.7801     t=        8.7
Qu         26 E=  -324383.7801448215 steps=   75 RMS= 0.97534E-02 Markov E=    -324383.7801     t=        9.0
Qu         27 E=  -324270.8957153956 steps=   86 RMS= 0.84433E-02 Markov E=    -324383.7801     t=        9.3
Qu         28 E=  -324371.8768980158 steps=  107 RMS= 0.72488E-02 Markov E=    -324383.7801     t=        9.8
Qu         29 E=  -323939.4176718059 steps=  117 RMS= 0.83673E-02 Markov E=    -324383.7801     t=       10.4
Qu         30 E=  -324282.8317433048 steps=   93 RMS= 0.91362E-02 Markov E=    -324383.7801     t=       10.8
Qu         31 E=  -324138.2544935849 steps=   67 RMS= 0.71480E-02 Markov E=    -324383.7801     t=       11.0
Qu         32 E=  -323972.7198965915 steps=   94 RMS= 0.87799E-02 Markov E=    -324383.7801     t=       11.4
Qu         33 E=  -324371.6126253804 steps=   61 RMS= 0.87412E-02 Markov E=    -324383.7801     t=       11.7
Qu         34 E=  -324040.7229171089 steps=   77 RMS= 0.39302E-02 Markov E=    -324383.7801     t=       12.1
Qu         35 E=  -324269.9975695422 steps=   84 RMS= 0.64856E-02 Markov E=    -324383.7801     t=       12.4
Qu         36 E=  -324050.0149260586 steps=   76 RMS= 0.94908E-02 Markov E=    -324383.7801     t=       12.7
Qu         37 E=  -324383.7801384333 steps=   87 RMS= 0.79662E-02 Markov E=    -324383.7801     t=       13.1
Qu         38 E=  -324059.7665042392 steps=   80 RMS= 0.78460E-02 Markov E=    -324383.7801     t=       13.4
Qu         39 E=  -324019.2298645516 steps=   64 RMS= 0.66186E-02 Markov E=    -324383.7801     t=       13.7
Qu         40 E=  -324040.7229141879 steps=   83 RMS= 0.82611E-02 Markov E=    -324383.7801     t=       14.0
Qu         41 E=  -324143.1818430674 steps=   89 RMS= 0.77190E-02 Markov E=    -324383.7801     t=       14.4
Qu         42 E=  -324040.9669088020 steps=   84 RMS= 0.97471E-02 Markov E=    -324383.7801     t=       14.7
Qu         43 E=  -324383.7801419397 steps=   92 RMS= 0.92454E-02 Markov E=    -324383.7801     t=       15.1
Qu         44 E=  -323938.7823434235 steps=   78 RMS= 0.59471E-02 Markov E=    -324383.7801     t=       15.5
Qu         45 E=  -323897.0053707169 steps=  111 RMS= 0.56052E-02 Markov E=    -324383.7801     t=       15.9
Qu         46 E=  -323834.6946345577 steps=   67 RMS= 0.32142E-02 Markov E=    -324383.7801     t=       16.2
Qu         47 E=  -324272.1935926697 steps=   85 RMS= 0.93292E-02 Markov E=    -324383.7801     t=       16.6
Qu         48 E=  -323643.4107349886 steps=   69 RMS= 0.47756E-02 Markov E=    -324383.7801     t=       16.8
Qu         49 E=  -324371.8768986584 steps=   82 RMS= 0.71098E-02 Markov E=    -324383.7801     t=       17.2
Qu         50 E=  -324033.6049984895 steps=   62 RMS= 0.93241E-02 Markov E=    -324383.7801     t=       17.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  0.9524
Steps are now:  STEP=    0.7143 Temperature is now:    0.0300
Qu         51 E=  -324375.0677908431 steps=  111 RMS= 0.41777E-02 Markov E=    -324383.7801     t=       17.9
Qu         52 E=  -324297.2056138458 steps=   89 RMS= 0.89593E-02 Markov E=    -324383.7801     t=       18.3
Qu         53 E=  -324383.7801471251 steps=   65 RMS= 0.68361E-02 Markov E=    -324383.7801     t=       18.6
Qu         54 E=  -324032.4044447021 steps=   67 RMS= 0.56118E-02 Markov E=    -324383.7801     t=       18.8
Qu         55 E=  -323615.5551133644 steps=   68 RMS= 0.98988E-02 Markov E=    -324383.7801     t=       19.1
Qu         56 E=  -324383.7801460223 steps=   78 RMS= 0.85645E-02 Markov E=    -324383.7801     t=       19.4
Qu         57 E=  -324283.9230322991 steps=   65 RMS= 0.86224E-02 Markov E=    -324383.7801     t=       19.7
Qu         58 E=  -324363.0017165972 steps=   58 RMS= 0.87304E-02 Markov E=    -324383.7801     t=       20.0
Qu         59 E=  -324026.3328557809 steps=   70 RMS= 0.63841E-02 Markov E=    -324383.7801     t=       20.2
Qu         60 E=  -324065.5540424537 steps=   63 RMS= 0.94238E-02 Markov E=    -324383.7801     t=       20.5
Qu         61 E=  -324039.2003073141 steps=   92 RMS= 0.78627E-02 Markov E=    -324383.7801     t=       20.9
Qu         62 E=  -324113.6050234372 steps=   69 RMS= 0.91811E-02 Markov E=    -324383.7801     t=       21.1
Qu         63 E=  -324458.1478481521 steps=  105 RMS= 0.71690E-02 Markov E=    -324383.7801     t=       21.6
Qu         64 E=  -323815.9723903643 steps=   77 RMS= 0.90991E-02 Markov E=    -324458.1478     t=       21.9
Qu         65 E=  -323834.3004599969 steps=   64 RMS= 0.91595E-02 Markov E=    -324458.1478     t=       22.1
Qu         66 E=  -323829.7502903196 steps=   87 RMS= 0.60563E-02 Markov E=    -324458.1478     t=       22.5
Qu         67 E=  -324269.7561979281 steps=   85 RMS= 0.71663E-02 Markov E=    -324458.1478     t=       22.8
Qu         68 E=  -324283.3453109036 steps=  104 RMS= 0.52438E-02 Markov E=    -324458.1478     t=       23.3
Qu         69 E=  -323750.4842408954 steps=   74 RMS= 0.80359E-02 Markov E=    -324458.1478     t=       23.6
Qu         70 E=  -324297.2056127870 steps=  103 RMS= 0.91388E-02 Markov E=    -324458.1478     t=       24.0
Qu         71 E=  -323746.4561840105 steps=   69 RMS= 0.59412E-02 Markov E=    -324458.1478     t=       24.3
Qu         72 E=  -323991.4211935930 steps=   90 RMS= 0.92398E-02 Markov E=    -324458.1478     t=       24.7
Qu         73 E=  -323651.1880903509 steps=   89 RMS= 0.94773E-02 Markov E=    -324458.1478     t=       25.0
Qu         74 E=  -324372.3649685747 steps=   80 RMS= 0.81816E-02 Markov E=    -324458.1478     t=       25.3
Qu         75 E=  -324271.0626514542 steps=   95 RMS= 0.85178E-02 Markov E=    -324458.1478     t=       25.8
Qu         76 E=  -323636.1762720288 steps=   79 RMS= 0.73330E-02 Markov E=    -324458.1478     t=       26.1
Qu         77 E=  -323733.4792156339 steps=   87 RMS= 0.80649E-02 Markov E=    -324458.1478     t=       26.4
Qu         78 E=  -324371.4678547303 steps=   79 RMS= 0.31118E-02 Markov E=    -324458.1478     t=       26.7
Qu         79 E=  -323835.2241974207 steps=   78 RMS= 0.78736E-02 Markov E=    -324458.1478     t=       27.1
Qu         80 E=  -323988.1575951541 steps=   74 RMS= 0.75356E-02 Markov E=    -324458.1478     t=       27.3
Qu         81 E=  -323638.4334767819 steps=   83 RMS= 0.83627E-02 Markov E=    -324458.1478     t=       27.7
Qu         82 E=  -324088.7299441188 steps=   67 RMS= 0.88287E-02 Markov E=    -324458.1478     t=       28.0
Qu         83 E=  -324063.9543363627 steps=   66 RMS= 0.97606E-02 Markov E=    -324458.1478     t=       28.2
Qu         84 E=  -324554.9933700997 steps=   84 RMS= 0.86794E-02 Markov E=    -324458.1478     t=       28.6
Qu         85 E=  -324082.0496103787 steps=   90 RMS= 0.94910E-02 Markov E=    -324554.9934     t=       28.9
Qu         86 E=  -324135.5604952266 steps=   68 RMS= 0.70922E-02 Markov E=    -324554.9934     t=       29.2
Qu         87 E=  -323669.6870612102 steps=   82 RMS= 0.48431E-02 Markov E=    -324554.9934     t=       29.5
Qu         88 E=  -323827.6387072743 steps=   74 RMS= 0.76171E-02 Markov E=    -324554.9934     t=       29.8
Qu         89 E=  -324554.9933766267 steps=   70 RMS= 0.88510E-02 Markov E=    -324554.9934     t=       30.1
Qu         90 E=  -323682.8974710758 steps=  123 RMS= 0.83118E-02 Markov E=    -324554.9934     t=       30.6
Qu         91 E=  -324078.5624831818 steps=   84 RMS= 0.80627E-02 Markov E=    -324554.9934     t=       31.0
Qu         92 E=  -323990.3614915872 steps=   87 RMS= 0.72323E-02 Markov E=    -324554.9934     t=       31.3
Qu         93 E=  -324238.8941195060 steps=   68 RMS= 0.92833E-02 Markov E=    -324554.9934     t=       31.6
Qu         94 E=  -324554.9933764877 steps=   72 RMS= 0.69681E-02 Markov E=    -324554.9934     t=       31.9
Qu         95 E=  -324458.1478451169 steps=  100 RMS= 0.80103E-02 Markov E=    -324554.9934     t=       32.4
Qu         96 E=  -324142.9170083401 steps=   76 RMS= 0.72528E-02 Markov E=    -324554.9934     t=       32.7
Qu         97 E=  -324082.7932983557 steps=   86 RMS= 0.67213E-02 Markov E=    -324554.9934     t=       33.0
Qu         98 E=  -323987.6845101446 steps=   88 RMS= 0.76218E-02 Markov E=    -324554.9934     t=       33.4
Qu         99 E=  -324087.8212034734 steps=   63 RMS= 0.91829E-02 Markov E=    -324554.9934     t=       33.6
Qu        100 E=  -324142.6832782661 steps=   61 RMS= 0.65119E-02 Markov E=    -324554.9934     t=       33.9
Acceptance ratio for previous     50 steps=  0.1200  FAC=  0.9524
Steps are now:  STEP=    0.6803 Temperature is now:    0.0300
Acceptance ratio for run=     0.18000 Step=     0.68027 Angular step factor=     0.00000 T=     0.03000
Final Quench      1 energy=    -324554.9934     steps=   11 RMS force=  0.8564123E-03 time=       33.94
Final Quench      2 energy=    -324458.1479     steps=   11 RMS force=  0.9961555E-03 time=       33.99
Final Quench      3 energy=    -324383.7801     steps=   10 RMS force=  0.9660711E-03 time=       34.04
Final Quench      4 energy=    -324375.0678     steps=    8 RMS force=  0.7925457E-03 time=       34.08
Final Quench      5 energy=    -324372.3650     steps=   11 RMS force=  0.9389672E-03 time=       34.13
