Starting serial execution
countatoms> Number_of_Atoms=      48
CHPMAX=    0.4000000000
CHPMIN=    0.2000000000
CHNMAX=   10.0000000000
CHNMIN=    0.0000000000
Initial coordinates:
       -3.2900000000       -2.6600000000        1.0300000000
       -1.5900000000       -2.8560000000        1.3340000000
       -2.3320000000       -2.5610000000        0.6450000000
       -2.1930000000       -3.1220000000       -0.2160000000
       -1.9560000000       -1.1820000000        0.4110000000
       -2.6660000000       -0.2780000000        1.4240000000
       -2.5010000000        1.2160000000        1.1670000000
       -3.1280000000        1.8060000000        0.0850000000
       -2.9760000000        3.1570000000       -0.1490000000
       -1.7240000000        1.9790000000        2.0190000000
       -1.5680000000        3.3300000000        1.7870000000
       -2.1970000000        3.9090000000        0.7040000000
       -2.0480000000        5.2620000000        0.4700000000
       -1.4500000000        5.6390000000        1.1190000000
       -0.4490000000       -1.1910000000        0.6420000000
        0.0420000000       -2.1160000000        1.2980000000
        0.2700000000       -0.2090000000        0.1090000000
       -0.1720000000        0.5040000000       -0.4010000000
        1.7080000000       -0.1060000000        0.2740000000
        2.1880000000        1.2460000000       -0.2290000000
        1.3970000000        2.0500000000       -0.7270000000
        3.4890000000        1.5010000000       -0.1000000000
        4.0920000000        0.8380000000        0.3010000000
        4.0890000000        2.7500000000       -0.5340000000
        5.5830000000        2.7330000000       -0.2580000000
        6.1130000000        1.7530000000        0.2730000000
        6.2650000000        3.8250000000       -0.6030000000
        5.7950000000        4.6120000000       -0.9540000000
        7.7030000000        3.9430000000       -0.4260000000
        8.4190000000        3.4810000000       -1.7050000000
        9.9380000000        3.3970000000       -1.6020000000
       10.5330000000        2.5630000000       -0.6720000000
       10.7220000000        4.1630000000       -2.4440000000
       11.9080000000        2.5070000000       -0.5830000000
       12.0970000000        4.0990000000       -2.3480000000
       12.6910000000        3.2740000000       -1.4180000000
        8.0090000000        5.4070000000       -0.1350000000
        7.2980000000        6.3030000000       -0.5950000000
        9.0580000000        5.6610000000        0.6490000000
        9.6050000000        4.9100000000        0.9570000000
        9.4530000000        7.0180000000        1.0060000000
       10.5320000000        6.9440000000        2.0920000000
       10.9250000000        8.2770000000        2.7180000000
       12.2330000000        8.1000000000        3.9560000000
       13.6490000000        8.3150000000        2.9160000000
        9.9380000000        7.8190000000       -0.2060000000
       10.7660000000        7.3060000000       -0.9620000000
        9.4900000000        8.9520000000       -0.3770000000
    48 CHARMM atoms for CHARMM19 with ACE capgroup
Maximum and minimum probabilities for twisting are       0.4000      0.2000
Container radius=        4.0085341033
Sloppy quench tolerance for RMS gradient    0.0010000000
In run   1 temperature fixed at   0.8000    
Step size and angular threshold will be adjusted for acceptance ratio       0.3000 initial values=     80.0000      0.0000
Configuration will be reset to quench geometry
Sampling using Boltzmann weights
Nocedal LBFGS minimisation
Number of updates before reset in LBFGS=   800
Maximum step size=        0.4000000000
Guess for initial diagonal elements in LBFGS=  0.1000    
Final quench tolerance for RMS gradient    0.0000100000
Energy difference criterion for minima=   0.0100000000
Maximum number of iterations: sloppy quenches 10000 final quenches 10000
Run   1:       300 steps with temperature scaled by  0.10000000E+01
Maximum allowed energy rise during a minimisation=    0.1000000000E-09
Target energies:      -157.0823470000 
Calculating initial energy
Qu          0 E=     -143.3738388398 steps=   22 RMS= 0.94537E-03 Markov E=    -143.3738388     t=        0.2
Starting MC run of        300 steps
Temperature will be multiplied by      1.00000000 at every step
Qu          1 E=     -143.4215904083 steps=  508 RMS= 0.91248E-03 Markov E=    -143.3738388     t=        0.4
Qu          2 E=     -144.0873506222 steps=  514 RMS= 0.85760E-03 Markov E=    -143.4215904     t=        0.6
Qu          3 E=     -144.0864803330 steps=  364 RMS= 0.77524E-03 Markov E=    -144.0873506     t=        0.7
Qu          4 E=     -144.0873507191 steps=  416 RMS= 0.71436E-03 Markov E=    -144.0864803     t=        0.8
Qu          5 E=     -144.0873505756 steps=  569 RMS= 0.96084E-03 Markov E=    -144.0873507     t=        1.0
Qu          6 E=     -144.0873415330 steps=  357 RMS= 0.64390E-03 Markov E=    -144.0873506     t=        1.1
Qu          7 E=     -145.0288032504 steps=  655 RMS= 0.93286E-03 Markov E=    -144.0873415     t=        1.3
Qu          8 E=     -150.4380270136 steps=  439 RMS= 0.54282E-03 Markov E=    -145.0288033     t=        1.5
Qu          9 E=     -150.0062452940 steps=  427 RMS= 0.48608E-03 Markov E=    -150.4380270     t=        1.6
Qu         10 E=     -145.9587276510 steps=  444 RMS= 0.97264E-03 Markov E=    -150.0062453     t=        1.8
Qu         11 E=     -148.5353083288 steps=  880 RMS= 0.97636E-03 Markov E=    -150.0062453     t=        2.2
Qu         12 E=     -150.0062382378 steps=  343 RMS= 0.71270E-03 Markov E=    -150.0062453     t=        2.3
Qu         13 E=     -150.0062382378 steps=    0 RMS= 0.71270E-03 Markov E=    -150.0062382     t=        2.3
Qu         14 E=     -150.8081740508 steps=  467 RMS= 0.56007E-03 Markov E=    -150.0062382     t=        2.4
Qu         15 E=     -150.8081756943 steps=  619 RMS= 0.81597E-03 Markov E=    -150.8081741     t=        2.7
Qu         16 E=     -150.8081757115 steps=  495 RMS= 0.72400E-03 Markov E=    -150.8081757     t=        2.8
Qu         17 E=     -148.7844967770 steps=  891 RMS= 0.78527E-03 Markov E=    -150.8081757     t=        3.2
Qu         18 E=     -150.4141549293 steps=  604 RMS= 0.72397E-03 Markov E=    -150.8081757     t=        3.5
Qu         19 E=     -150.4141424071 steps=  259 RMS= 0.84779E-03 Markov E=    -150.4141549     t=        3.5
Qu         20 E=     -150.4141508946 steps=  352 RMS= 0.75424E-03 Markov E=    -150.4141424     t=        3.7
Qu         21 E=     -150.4141497935 steps=  522 RMS= 0.76234E-03 Markov E=    -150.4141509     t=        3.8
Qu         22 E=     -144.0290750656 steps=  484 RMS= 0.89481E-03 Markov E=    -150.4141498     t=        4.0
Qu         23 E=     -149.6428862322 steps=  639 RMS= 0.87634E-03 Markov E=    -150.4141498     t=        4.2
Qu         24 E=     -148.7325491423 steps=  415 RMS= 0.97088E-03 Markov E=    -150.4141498     t=        4.4
Qu         25 E=     -150.4141483167 steps=  259 RMS= 0.92473E-03 Markov E=    -150.4141498     t=        4.5
Qu         26 E=     -149.6117645367 steps=  456 RMS= 0.52950E-03 Markov E=    -150.4141483     t=        4.6
Qu         27 E=     -148.7325656366 steps=  395 RMS= 0.84911E-03 Markov E=    -150.4141483     t=        4.7
Qu         28 E=     -144.3051988712 steps=  360 RMS= 0.81327E-03 Markov E=    -150.4141483     t=        4.8
Qu         29 E=     -150.4141496126 steps=  484 RMS= 0.75379E-03 Markov E=    -150.4141483     t=        5.0
Qu         30 E=     -150.4141464401 steps=  254 RMS= 0.80775E-03 Markov E=    -150.4141496     t=        5.1
Qu         31 E=     -150.4141463625 steps=  253 RMS= 0.72142E-03 Markov E=    -150.4141464     t=        5.1
Qu         32 E=     -150.7720717179 steps=  271 RMS= 0.37037E-03 Markov E=    -150.4141464     t=        5.2
Qu         33 E=     -149.5442411257 steps=  399 RMS= 0.53525E-03 Markov E=    -150.7720717     t=        5.4
Qu         34 E=     -150.7720580829 steps=  292 RMS= 0.71852E-03 Markov E=    -150.7720717     t=        5.4
Qu         35 E=     -143.8339756253 steps=  414 RMS= 0.52024E-03 Markov E=    -150.7720581     t=        5.6
Qu         36 E=     -151.2930510863 steps=  645 RMS= 0.92563E-03 Markov E=    -150.7720581     t=        5.8
Qu         37 E=     -150.3803940219 steps=  455 RMS= 0.66801E-03 Markov E=    -151.2930511     t=        6.0
Qu         38 E=     -151.8122379909 steps=  349 RMS= 0.50728E-03 Markov E=    -150.3803940     t=        6.1
Qu         39 E=     -151.8122371776 steps=  524 RMS= 0.75803E-03 Markov E=    -151.8122380     t=        6.3
Qu         40 E=     -144.9615162035 steps=  352 RMS= 0.74536E-03 Markov E=    -151.8122372     t=        6.4
Qu         41 E=     -151.8122355604 steps=  427 RMS= 0.71529E-03 Markov E=    -151.8122372     t=        6.5
Qu         42 E=     -152.7242220757 steps=  297 RMS= 0.56384E-03 Markov E=    -151.8122356     t=        6.6
Qu         43 E=     -152.7242301593 steps=  460 RMS= 0.76373E-03 Markov E=    -152.7242221     t=        6.8
Qu         44 E=     -150.1836216948 steps=  387 RMS= 0.85885E-03 Markov E=    -152.7242302     t=        6.9
Qu         45 E=     -150.1326076705 steps=  372 RMS= 0.63015E-03 Markov E=    -152.7242302     t=        7.0
Qu         46 E=     -150.1327556396 steps=  318 RMS= 0.56023E-03 Markov E=    -150.1326077     t=        7.1
Qu         47 E=     -150.1327211648 steps=  335 RMS= 0.76381E-03 Markov E=    -150.1327556     t=        7.2
Qu         48 E=     -150.1327781927 steps=  493 RMS= 0.91401E-03 Markov E=    -150.1327212     t=        7.4
Qu         49 E=     -143.2478694192 steps=  608 RMS= 0.59683E-03 Markov E=    -150.1327782     t=        7.6
Qu         50 E=     -144.0310994615 steps=  534 RMS= 0.74776E-03 Markov E=    -150.1327782     t=        7.8
Acceptance ratio for previous     50 steps=  0.7000  FAC=  1.0500
Steps are now:  STEP=   84.0000 Temperature is now:    0.8000
Qu         51 E=     -148.9525515886 steps=  491 RMS= 0.77952E-03 Markov E=    -150.1327782     t=        8.0
Qu         52 E=     -145.2521691393 steps=  725 RMS= 0.95655E-03 Markov E=    -150.1327782     t=        8.3
Qu         53 E=     -150.7065526884 steps=  469 RMS= 0.86800E-03 Markov E=    -150.1327782     t=        8.4
Qu         54 E=     -150.8610759356 steps=  477 RMS= 0.51263E-03 Markov E=    -150.7065527     t=        8.6
Qu         55 E=     -151.0790339870 steps=  326 RMS= 0.47642E-03 Markov E=    -150.8610759     t=        8.7
Qu         56 E=     -144.2839842242 steps=  411 RMS= 0.64543E-03 Markov E=    -151.0790340     t=        8.8
Qu         57 E=     -149.9697897631 steps=  294 RMS= 0.80369E-03 Markov E=    -151.0790340     t=        8.9
Qu         58 E=     -146.3414846393 steps=  599 RMS= 0.82624E-03 Markov E=    -151.0790340     t=        9.1
Qu         59 E=     -151.0790341583 steps=  317 RMS= 0.97334E-03 Markov E=    -151.0790340     t=        9.2
Qu         60 E=     -151.0790370471 steps=  410 RMS= 0.39116E-03 Markov E=    -151.0790342     t=        9.3
Qu         61 E=     -150.0059927071 steps=  640 RMS= 0.92250E-03 Markov E=    -151.0790370     t=        9.6
Qu         62 E=     -149.4852715964 steps=  544 RMS= 0.79330E-03 Markov E=    -151.0790370     t=        9.8
Qu         63 E=     -144.7361173593 steps=  586 RMS= 0.95078E-03 Markov E=    -151.0790370     t=       10.0
Qu         64 E=     -149.3553473587 steps=  370 RMS= 0.91513E-03 Markov E=    -151.0790370     t=       10.1
Qu         65 E=     -151.0790309622 steps=  310 RMS= 0.68891E-03 Markov E=    -151.0790370     t=       10.2
Qu         66 E=     -151.8122347658 steps=  354 RMS= 0.37164E-03 Markov E=    -151.0790310     t=       10.3
Qu         67 E=     -150.3803940444 steps=  320 RMS= 0.75966E-03 Markov E=    -151.8122348     t=       10.4
Qu         68 E=     2202.5898110905 steps=  278 RMS= 0.83190E-03 Markov E=    -151.8122348     t=       10.5
Qu         69 E=     -149.2109585749 steps=  709 RMS= 0.75092E-03 Markov E=    -151.8122348     t=       10.8
Qu         70 E=     -152.7242300245 steps=  457 RMS= 0.99192E-03 Markov E=    -151.8122348     t=       10.9
Qu         71 E=     -152.7240651714 steps=  269 RMS= 0.92245E-03 Markov E=    -152.7242300     t=       11.0
Qu         72 E=     -149.3040814495 steps=  459 RMS= 0.90862E-03 Markov E=    -152.7240652     t=       11.2
Qu         73 E=     -152.7242163598 steps=  397 RMS= 0.97598E-03 Markov E=    -152.7240652     t=       11.3
Qu         74 E=     -149.3041147168 steps=  552 RMS= 0.87704E-03 Markov E=    -152.7242164     t=       11.5
Qu         75 E=     -152.7242301607 steps=  542 RMS= 0.53495E-03 Markov E=    -152.7242164     t=       11.7
Qu         76 E=     -145.5632871855 steps=  387 RMS= 0.73133E-03 Markov E=    -152.7242302     t=       11.8
Qu         77 E=     -146.3423669065 steps=  613 RMS= 0.84690E-03 Markov E=    -152.7242302     t=       12.0
Qu         78 E=     -152.7242299614 steps=  480 RMS= 0.91909E-03 Markov E=    -152.7242302     t=       12.2
Qu         79 E=     -150.1836218317 steps=  415 RMS= 0.86424E-03 Markov E=    -152.7242300     t=       12.3
Qu         80 E=     -143.1064733801 steps=  565 RMS= 0.97898E-03 Markov E=    -152.7242300     t=       12.6
Qu         81 E=     -144.9054713377 steps=  579 RMS= 0.55273E-03 Markov E=    -152.7242300     t=       12.8
Qu         82 E=     -152.7242301440 steps=  383 RMS= 0.50842E-03 Markov E=    -152.7242300     t=       12.9
Qu         83 E=     -152.7242300864 steps=  426 RMS= 0.74620E-03 Markov E=    -152.7242301     t=       13.0
Qu         84 E=     -152.7242299522 steps=  557 RMS= 0.71870E-03 Markov E=    -152.7242301     t=       13.2
Qu         85 E=     -153.7529609781 steps=  554 RMS= 0.69334E-03 Markov E=    -152.7242300     t=       13.4
Qu         86 E=     -153.6246339629 steps=  308 RMS= 0.97014E-03 Markov E=    -153.7529610     t=       13.5
Qu         87 E=     -140.7165082533 steps=  594 RMS= 0.99576E-03 Markov E=    -153.6246340     t=       13.8
Qu         88 E=     -154.6788467781 steps=  238 RMS= 0.91238E-03 Markov E=    -153.6246340     t=       13.8
Qu         89 E=     -154.6788634511 steps=  251 RMS= 0.59531E-03 Markov E=    -154.6788468     t=       13.9
Qu         90 E=     -154.6788504735 steps=  386 RMS= 0.65683E-03 Markov E=    -154.6788635     t=       14.0
Qu         91 E=     -154.6788097956 steps=  306 RMS= 0.82551E-03 Markov E=    -154.6788505     t=       14.1
Qu         92 E=     1953.9434131916 steps=  345 RMS= 0.57462E-03 Markov E=    -154.6788098     t=       14.2
Qu         93 E=     -154.6788474724 steps=  349 RMS= 0.85172E-03 Markov E=    -154.6788098     t=       14.3
Qu         94 E=     -148.9655705524 steps=  569 RMS= 0.82872E-03 Markov E=    -154.6788475     t=       14.5
Qu         95 E=     -146.8596845323 steps=  913 RMS= 0.87105E-03 Markov E=    -154.6788475     t=       15.0
Qu         96 E=     -150.8046689173 steps=  608 RMS= 0.82852E-03 Markov E=    -154.6788475     t=       15.2
Qu         97 E=     -153.7590296236 steps=  313 RMS= 0.95020E-03 Markov E=    -154.6788475     t=       15.3
Qu         98 E=     -146.3230685402 steps=  452 RMS= 0.57739E-03 Markov E=    -154.6788475     t=       15.4
Qu         99 E=     -150.4360423511 steps=  724 RMS= 0.81181E-03 Markov E=    -154.6788475     t=       15.7
Qu        100 E=     -150.8046566558 steps=  400 RMS= 0.96745E-03 Markov E=    -154.6788475     t=       15.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=   88.2000 Temperature is now:    0.8000
Qu        101 E=     -150.2885829668 steps=  417 RMS= 0.59527E-03 Markov E=    -154.6788475     t=       16.0
Qu        102 E=     -150.2885811964 steps=  356 RMS= 0.67202E-03 Markov E=    -154.6788475     t=       16.2
Qu        103 E=     -151.9259471166 steps=  398 RMS= 0.61527E-03 Markov E=    -154.6788475     t=       16.3
Qu        104 E=     -143.7458659667 steps=  299 RMS= 0.95809E-03 Markov E=    -151.9259471     t=       16.4
Qu        105 E=     -145.4655913724 steps=  510 RMS= 0.78398E-03 Markov E=    -151.9259471     t=       16.6
Qu        106 E=     -152.3902684908 steps=  361 RMS= 0.87518E-03 Markov E=    -151.9259471     t=       16.7
Qu        107 E=     2049.0189147346 steps=  364 RMS= 0.92869E-03 Markov E=    -152.3902685     t=       16.8
Qu        108 E=     -156.3117611794 steps=  303 RMS= 0.73369E-03 Markov E=    -152.3902685     t=       16.9
Qu        109 E=     -148.0569320542 steps=  373 RMS= 0.78490E-03 Markov E=    -156.3117612     t=       17.0
Qu        110 E=     -156.3117539996 steps=  293 RMS= 0.66274E-03 Markov E=    -156.3117612     t=       17.1
Qu        111 E=     -153.8787257603 steps=  314 RMS= 0.95387E-03 Markov E=    -156.3117540     t=       17.2
Qu        112 E=     -152.8324367658 steps=  371 RMS= 0.94299E-03 Markov E=    -156.3117540     t=       17.3
Qu        113 E=     -150.8817978189 steps=  446 RMS= 0.36920E-03 Markov E=    -156.3117540     t=       17.4
Qu        114 E=     -156.2240201580 steps=  298 RMS= 0.96506E-03 Markov E=    -156.3117540     t=       17.5
Qu        115 E=     -156.2240207017 steps=  286 RMS= 0.59879E-03 Markov E=    -156.2240202     t=       17.6
Qu        116 E=     -152.5718551323 steps=  491 RMS= 0.82086E-03 Markov E=    -156.2240207     t=       17.8
Qu        117 E=     -156.8545055834 steps=  428 RMS= 0.77216E-03 Markov E=    -156.2240207     t=       17.9
Qu        118 E=     -149.1244591722 steps=  261 RMS= 0.97124E-03 Markov E=    -156.8545056     t=       18.0
Qu        119 E=     -156.8544873110 steps=  241 RMS= 0.93347E-03 Markov E=    -156.8545056     t=       18.1
Qu        120 E=     -156.4041487786 steps=  557 RMS= 0.85859E-03 Markov E=    -156.8544873     t=       18.3
Qu        121 E=     -156.2237727759 steps=  282 RMS= 0.87915E-03 Markov E=    -156.8544873     t=       18.4
Qu        122 E=     -149.6788735321 steps=  493 RMS= 0.98266E-03 Markov E=    -156.2237728     t=       18.5
Qu        123 E=     -146.8293478981 steps=  655 RMS= 0.62243E-03 Markov E=    -156.2237728     t=       18.8
Qu        124 E=     -156.2237779934 steps=  451 RMS= 0.75475E-03 Markov E=    -156.2237728     t=       18.9
Qu        125 E=     -152.0546541593 steps=  371 RMS= 0.58307E-03 Markov E=    -156.2237780     t=       19.0
saveit> Target hit after             126 quenches           55827 function calls.
saveit> Energy=     -157.0823447315 target=     -157.0823470000
Qu        126 E=     -157.0823447315 steps=  254 RMS= 0.76041E-03 Markov E=    -156.2237780     t=       19.1
Acceptance ratio for run=     0.57000 Step=    88.20000 Angular step factor=     0.00000 T=     0.80000
Final Quench      1 energy=     -157.0823478416 steps=  170 RMS force=      0.0000073 time=       19.16
Final Quench      2 energy=     -156.8545058006 steps=  113 RMS force=      0.0000090 time=       19.18
Final Quench      3 energy=     -156.4041501583 steps=  159 RMS force=      0.0000099 time=       19.22
Final Quench      4 energy=     -156.3117666656 steps=  172 RMS force=      0.0000077 time=       19.27
Final Quench      5 energy=     -156.2240285189 steps=  192 RMS force=      0.0000091 time=       19.32
Final Quench      6 energy=     -154.6788650499 steps=  152 RMS force=      0.0000099 time=       19.36
Final Quench      7 energy=     -153.8787303741 steps=  184 RMS force=      0.0000088 time=       19.41
Final Quench      8 energy=     -153.7590632476 steps=  196 RMS force=      0.0000096 time=       19.46
Final Quench      9 energy=     -153.6246416693 steps=  193 RMS force=      0.0000088 time=       19.52
Final Quench     10 energy=     -152.8324507615 steps=  226 RMS force=      0.0000089 time=       19.58
