Starting serial execution
keyword> WARNING - temperature unspecified for NEWRESTART. Default for high T MD is 1000K
 reallocating MSBCOORDS
 reallocating MSBE
 keyword> Distance tolerance for distinguising atoms in the same orbit=        0.00100
 keyword> Maximum number of secondary sets in perm.allow file= 70
 keyword> Number of groups of permutable atoms=     1
 keyword> group      1 contains     38 atoms with      0 additional atom sets:
     1     2     3     4     5     6     7     8     9    10    11    12    13    14    15    16    17    18    19    20    21    22
    23    24    25    26    27    28    29    30    31    32    33    34    35    36    37    38 
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
 LA        0.4241841997        0.5688442893        0.3964689319
 LA        0.1366988452        0.1427204482        0.7663879667
 LA        1.1248394359        0.9201646540       -1.6611937334
 LA        0.1173189808        1.1527504564       -1.1588075185
 LA        1.4774321703       -1.4871059869       -1.2087499510
 LA        0.9759414362       -0.5329052527        0.4578957238
 LA        1.4955469756        1.1406077336        1.2055485999
 LA       -1.3976451049       -1.3925848438       -1.3889881272
 LA       -0.1426697969       -0.6253124534       -1.0112507452
 LA        1.1969514440       -1.5840429524       -0.1919718682
 LA       -0.2448207742        0.3005805382        0.6140855751
 LA        0.7981205486       -0.4434129459       -1.0255083072
 LA        1.6695559432        1.2374511088        1.0036539488
 LA       -0.0522070100       -1.7029579960       -0.6741992601
 LA       -1.6209118658        1.7011526764        0.9440844731
 LA       -0.8986825276        0.4889252596        1.6515182569
 LA        0.3970340599        1.0106060931        0.8774580856
 LA        1.0917331543       -0.1004701332        0.7574684863
 LA        1.5442545815       -1.3462945039       -0.6929585560
  38 LJ atoms
io1> Container radius=        4.3305271907
In run   1 temperature will be fixed - see below for value
BH perturbation range and angular threshold will be adjusted for acceptance ratio       0.5000 initial values=      0.4700      0.4400
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     0.6000000000E-02
Final  quench tolerance for RMS gradient     0.1000000000E-04
Energy difference criterion for minima=        0.0030000000
Maximum number of iterations: sloppy quenches  1000 final quenches  1000
Run   1:  90000000 steps with temperature scaled by  0.10000000E+01
Maximum allowed energy rise during a minimisation=    0.1000000000E-09
Target energies:      -173.9284264418 
io1> GMIN will stop on finding a minimum within     0.3000000000E-02 of a target
Runs will be reseeded if the energy does not decrease by at least      0.00300 within     50 steps
Runs will be reseeded if the current minimum comes within       1.25 of up to     20 previous minima
mc> Calculating initial energy
mc calling initial quench
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -162.7714626        0.1000000000E+11
 Qu          0 E=    -162.771462558906     steps=  147 RMS= 0.43308E-02 Markov E=    -162.771462558906     t=        0.0
 mc> Starting run of   90000000 BH steps
 mc> Temperature will be multiplied by      1.00000000 at every step
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -164.9019438        -162.7714626    
 Qu          1 E=    -164.901943834299     steps=  158 RMS= 0.54500E-02 Markov E=    -162.771462558906     t=        0.0
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -165.8143772        -164.9019438    
 Qu          2 E=    -165.814377241893     steps=  104 RMS= 0.43695E-02 Markov E=    -164.901943834299     t=        0.0
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -166.7445200        -165.8143772    
 Qu          3 E=    -166.744519997141     steps=  189 RMS= 0.44340E-02 Markov E=    -165.814377241893     t=        0.0
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -167.9796337        -166.7445200    
 Qu          4 E=    -167.979633736447     steps=  114 RMS= 0.48836E-02 Markov E=    -166.744519997141     t=        0.0
 Qu          5 E=    -167.374730695672     steps=  215 RMS= 0.59185E-02 Markov E=    -167.979633736447     t=        0.0
 Qu          6 E=    -167.288924116850     steps=  165 RMS= 0.53292E-02 Markov E=    -167.979633736447     t=        0.0
 Qu          7 E=    -166.452211122370     steps=  170 RMS= 0.36858E-02 Markov E=    -167.288924116850     t=        0.0
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -169.1406787        -167.9796337    
 Qu          8 E=    -169.140678662171     steps=  206 RMS= 0.51721E-02 Markov E=    -167.288924116850     t=        0.0
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -169.2499707        -169.1406787    
 Qu          9 E=    -169.249970709319     steps=  219 RMS= 0.56483E-02 Markov E=    -169.140678662171     t=        0.0
 Qu         10 E=    -168.207211260752     steps=  160 RMS= 0.55155E-02 Markov E=    -169.249970709319     t=        0.0
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -169.4830193        -169.2499707    
 Qu         11 E=    -169.483019328306     steps=  119 RMS= 0.52988E-02 Markov E=    -169.249970709319     t=        0.0
 Qu         12 E=    -168.917125753738     steps=  231 RMS= 0.48187E-02 Markov E=    -169.483019328306     t=        0.0
 Qu         13 E=    -169.234098024465     steps=  144 RMS= 0.59686E-02 Markov E=    -169.483019328306     t=        0.0
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -171.3572731        -169.4830193    
 Qu         14 E=    -171.357273091596     steps=  194 RMS= 0.55351E-02 Markov E=    -169.234098024465     t=        0.0
 Qu         15 E=    -171.111385142930     steps=  123 RMS= 0.56304E-02 Markov E=    -171.357273091596     t=        0.0
 Qu         16 E=    -168.266763113690     steps=  267 RMS= 0.58713E-02 Markov E=    -171.357273091596     t=        0.0
 Qu         17 E=    -168.521839844028     steps=  117 RMS= 0.55107E-02 Markov E=    -171.357273091596     t=        0.0
 Qu         18 E=    -166.032375586977     steps=  164 RMS= 0.59451E-02 Markov E=    -171.357273091596     t=        0.0
 Qu         19 E=    -166.337857230951     steps=  285 RMS= 0.58375E-02 Markov E=    -171.357273091596     t=        0.0
 Qu         20 E=    -167.551240115942     steps=  160 RMS= 0.53614E-02 Markov E=    -171.357273091596     t=        0.0
 Qu         21 E=    -168.140138407353     steps=  148 RMS= 0.53657E-02 Markov E=    -171.357273091596     t=        0.0
 Qu         22 E=    -168.339834265278     steps=  181 RMS= 0.49058E-02 Markov E=    -171.357273091596     t=        0.0
 Qu         23 E=    -166.399018361183     steps=  146 RMS= 0.55658E-02 Markov E=    -171.357273091596     t=        0.0
 Qu         24 E=    -168.155881392651     steps=  258 RMS= 0.52406E-02 Markov E=    -171.357273091596     t=        0.1
 Qu         25 E=    -166.189553704619     steps=  149 RMS= 0.58642E-02 Markov E=    -171.357273091596     t=        0.1
 Qu         26 E=    -167.921567180675     steps=  237 RMS= 0.54384E-02 Markov E=    -171.357273091596     t=        0.1
 Qu         27 E=    -168.144890035014     steps=  275 RMS= 0.46825E-02 Markov E=    -171.357273091596     t=        0.1
 Qu         28 E=    -167.088903852499     steps=  125 RMS= 0.59056E-02 Markov E=    -171.357273091596     t=        0.1
 Qu         29 E=    -167.456974036426     steps=  214 RMS= 0.55252E-02 Markov E=    -171.357273091596     t=        0.1
 Qu         30 E=    -167.444640207360     steps=  236 RMS= 0.53645E-02 Markov E=    -171.357273091596     t=        0.1
 Qu         31 E=    -166.351263671304     steps=  157 RMS= 0.59230E-02 Markov E=    -171.357273091596     t=        0.1
 Qu         32 E=    -171.110292467927     steps=  158 RMS= 0.52238E-02 Markov E=    -171.357273091596     t=        0.1
 Qu         33 E=    -169.171864356254     steps=  247 RMS= 0.40111E-02 Markov E=    -171.110292467927     t=        0.1
 Qu         34 E=    -168.873015143344     steps=  215 RMS= 0.56455E-02 Markov E=    -171.110292467927     t=        0.1
 Qu         35 E=    -167.406701041670     steps=  193 RMS= 0.56682E-02 Markov E=    -171.110292467927     t=        0.1
 Qu         36 E=    -166.652066961497     steps=  153 RMS= 0.49153E-02 Markov E=    -171.110292467927     t=        0.1
 Qu         37 E=    -169.504270715783     steps=  177 RMS= 0.57900E-02 Markov E=    -171.110292467927     t=        0.1
 Qu         38 E=    -167.702927241575     steps=  144 RMS= 0.29953E-02 Markov E=    -171.110292467927     t=        0.1
 Qu         39 E=    -169.788208769351     steps=  138 RMS= 0.47430E-02 Markov E=    -171.110292467927     t=        0.1
 Qu         40 E=    -168.979112882530     steps=  135 RMS= 0.52012E-02 Markov E=    -171.110292467927     t=        0.1
 Qu         41 E=    -170.809598656289     steps=  101 RMS= 0.48090E-02 Markov E=    -171.110292467927     t=        0.1
 Qu         42 E=    -171.110314339913     steps=  136 RMS= 0.48232E-02 Markov E=    -171.110292467927     t=        0.1
 Qu         43 E=    -166.654881273647     steps=  189 RMS= 0.51498E-02 Markov E=    -171.110314339913     t=        0.1
 Qu         44 E=    -167.962164606675     steps=  284 RMS= 0.58277E-02 Markov E=    -171.110314339913     t=        0.1
 Qu         45 E=    -168.662901286697     steps=  128 RMS= 0.49570E-02 Markov E=    -171.110314339913     t=        0.1
 Qu         46 E=    -169.059707266400     steps=  288 RMS= 0.48265E-02 Markov E=    -171.110314339913     t=        0.1
 Qu         47 E=    -171.357265544788     steps=   82 RMS= 0.58623E-02 Markov E=    -171.110314339913     t=        0.1
 Qu         48 E=    -170.809630377738     steps=  108 RMS= 0.37037E-02 Markov E=    -171.357265544788     t=        0.1
 Qu         49 E=    -168.271160722257     steps=  213 RMS= 0.42645E-02 Markov E=    -171.357265544788     t=        0.1
 Qu         50 E=    -165.032177417953     steps=  148 RMS= 0.49761E-02 Markov E=    -171.357265544788     t=        0.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
Steps are now:  STEP=    0.4476  ASTEP=    0.4190 Temperature is now:    0.3500
 Qu         51 E=    -169.280927036719     steps=  206 RMS= 0.45243E-02 Markov E=    -171.357265544788     t=        0.1
 Qu         52 E=    -171.357316463908     steps=  104 RMS= 0.42285E-02 Markov E=    -171.357265544788     t=        0.1
 Qu         53 E=    -171.110302093207     steps=   91 RMS= 0.58834E-02 Markov E=    -171.357316463908     t=        0.1
 Qu         54 E=    -167.573171207440     steps=  148 RMS= 0.45849E-02 Markov E=    -171.357316463908     t=        0.1
 Qu         55 E=    -171.357298513271     steps=  101 RMS= 0.53842E-02 Markov E=    -171.357316463908     t=        0.1
 Qu         56 E=    -168.287721772843     steps=  226 RMS= 0.56280E-02 Markov E=    -171.357298513271     t=        0.1
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -171.7822673        -171.3573165    
 Qu         57 E=    -171.782267326666     steps=  209 RMS= 0.47904E-02 Markov E=    -171.357298513271     t=        0.1
 Qu         58 E=    -171.782291179507     steps=  126 RMS= 0.30502E-02 Markov E=    -171.782267326666     t=        0.1
 Qu         59 E=    -169.179631541891     steps=  113 RMS= 0.55580E-02 Markov E=    -171.782291179507     t=        0.1
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -172.1931376        -171.7822912    
 Qu         60 E=    -172.193137597010     steps=   81 RMS= 0.59913E-02 Markov E=    -171.782291179507     t=        0.1
 Qu         61 E=    -170.228055153610     steps=  110 RMS= 0.41641E-02 Markov E=    -172.193137597010     t=        0.1
 Qu         62 E=    -168.557016554042     steps=   99 RMS= 0.51757E-02 Markov E=    -172.193137597010     t=        0.1
 Qu         63 E=    -166.746756148183     steps=  155 RMS= 0.57137E-02 Markov E=    -172.193137597010     t=        0.1
 Qu         64 E=    -168.830368584296     steps=  207 RMS= 0.53179E-02 Markov E=    -172.193137597010     t=        0.1
 Qu         65 E=    -165.354928196907     steps=   98 RMS= 0.50986E-02 Markov E=    -172.193137597010     t=        0.1
 Qu         66 E=    -171.085482448854     steps=  141 RMS= 0.43882E-02 Markov E=    -172.193137597010     t=        0.1
 Qu         67 E=    -169.702107337468     steps=  144 RMS= 0.29585E-02 Markov E=    -172.193137597010     t=        0.1
 Qu         68 E=    -170.247756505343     steps=  182 RMS= 0.46633E-02 Markov E=    -172.193137597010     t=        0.1
 Qu         69 E=    -166.672979594885     steps=  247 RMS= 0.39009E-02 Markov E=    -172.193137597010     t=        0.1
 Qu         70 E=    -170.595838580456     steps=   77 RMS= 0.57577E-02 Markov E=    -172.193137597010     t=        0.1
 Qu         71 E=    -170.806737426064     steps=   78 RMS= 0.51253E-02 Markov E=    -172.193137597010     t=        0.1
 Qu         72 E=    -167.463954704685     steps=  152 RMS= 0.44298E-02 Markov E=    -172.193137597010     t=        0.1
 Qu         73 E=    -170.953444978922     steps=   76 RMS= 0.54842E-02 Markov E=    -172.193137597010     t=        0.1
 Qu         74 E=    -168.624550577225     steps=  125 RMS= 0.29819E-02 Markov E=    -172.193137597010     t=        0.1
 Qu         75 E=    -168.291186937255     steps=  282 RMS= 0.51783E-02 Markov E=    -172.193137597010     t=        0.1
 Qu         76 E=    -165.569929156674     steps=  201 RMS= 0.53478E-02 Markov E=    -172.193137597010     t=        0.1
 Qu         77 E=    -167.779255568596     steps=  168 RMS= 0.55363E-02 Markov E=    -172.193137597010     t=        0.1
 Qu         78 E=    -165.017811408075     steps=  205 RMS= 0.56333E-02 Markov E=    -172.193137597010     t=        0.2
 Qu         79 E=    -168.298168803843     steps=  165 RMS= 0.51744E-02 Markov E=    -172.193137597010     t=        0.2
 Qu         80 E=    -170.224731709958     steps=  190 RMS= 0.53274E-02 Markov E=    -172.193137597010     t=        0.2
 Qu         81 E=    -170.806755734668     steps=   71 RMS= 0.37550E-02 Markov E=    -172.193137597010     t=        0.2
 Qu         82 E=    -171.105518441165     steps=   81 RMS= 0.53352E-02 Markov E=    -172.193137597010     t=        0.2
 Qu         83 E=    -166.729399159081     steps=  138 RMS= 0.46719E-02 Markov E=    -172.193137597010     t=        0.2
 Qu         84 E=    -169.315057329115     steps=  163 RMS= 0.56639E-02 Markov E=    -172.193137597010     t=        0.2
 Qu         85 E=    -171.114904943283     steps=  105 RMS= 0.57688E-02 Markov E=    -172.193137597010     t=        0.2
 Qu         86 E=    -169.916054414018     steps=  144 RMS= 0.37953E-02 Markov E=    -172.193137597010     t=        0.2
 Qu         87 E=    -167.758881951330     steps=  154 RMS= 0.59758E-02 Markov E=    -172.193137597010     t=        0.2
 Qu         88 E=    -169.448296668712     steps=  134 RMS= 0.52714E-02 Markov E=    -172.193137597010     t=        0.2
 Qu         89 E=    -166.491628955287     steps=  132 RMS= 0.56418E-02 Markov E=    -172.193137597010     t=        0.2
 Qu         90 E=    -169.382183553992     steps=  193 RMS= 0.56613E-02 Markov E=    -172.193137597010     t=        0.2
 Qu         91 E=    -168.593274581908     steps=  164 RMS= 0.48998E-02 Markov E=    -172.193137597010     t=        0.2
 Qu         92 E=    -168.135160124212     steps=  106 RMS= 0.51455E-02 Markov E=    -172.193137597010     t=        0.2
 Qu         93 E=    -165.269875853557     steps=  179 RMS= 0.53135E-02 Markov E=    -172.193137597010     t=        0.2
 Qu         94 E=    -170.016811430884     steps=  130 RMS= 0.33320E-02 Markov E=    -172.193137597010     t=        0.2
 Qu         95 E=    -171.782259885157     steps=   71 RMS= 0.56370E-02 Markov E=    -172.193137597010     t=        0.2
 Qu         96 E=    -169.674105100538     steps=  196 RMS= 0.55510E-02 Markov E=    -172.193137597010     t=        0.2
 Qu         97 E=    -170.301109577140     steps=  112 RMS= 0.50582E-02 Markov E=    -172.193137597010     t=        0.2
 Qu         98 E=    -163.868665009669     steps=  111 RMS= 0.39019E-02 Markov E=    -172.193137597010     t=        0.2
 Qu         99 E=    -166.528607635971     steps=  125 RMS= 0.54560E-02 Markov E=    -172.193137597010     t=        0.2
 Qu        100 E=    -169.689846699778     steps=  145 RMS= 0.41723E-02 Markov E=    -172.193137597010     t=        0.2
Acceptance ratio for previous     50 steps=  0.1000  FAC=  1.0500
Steps are now:  STEP=    0.4263  ASTEP=    0.3991 Temperature is now:    0.3500
 Qu        101 E=    -165.756530680980     steps=  116 RMS= 0.41847E-02 Markov E=    -172.193137597010     t=        0.2
 Qu        102 E=    -170.959140889594     steps=   90 RMS= 0.50915E-02 Markov E=    -172.193137597010     t=        0.2
 Qu        103 E=    -168.676147678395     steps=  124 RMS= 0.54037E-02 Markov E=    -172.193137597010     t=        0.2
 Qu        104 E=    -168.342142697079     steps=  231 RMS= 0.55072E-02 Markov E=    -172.193137597010     t=        0.2
 Qu        105 E=    -171.121402768873     steps=   95 RMS= 0.47836E-02 Markov E=    -172.193137597010     t=        0.2
 Qu        106 E=    -171.085476244164     steps=   85 RMS= 0.44036E-02 Markov E=    -172.193137597010     t=        0.2
 Qu        107 E=    -170.644667939586     steps=   73 RMS= 0.54790E-02 Markov E=    -172.193137597010     t=        0.2
 Qu        108 E=    -170.590221443689     steps=   96 RMS= 0.47463E-02 Markov E=    -172.193137597010     t=        0.2
 Qu        109 E=    -171.415918564008     steps=   86 RMS= 0.35694E-02 Markov E=    -172.193137597010     t=        0.2
 Qu        110 E=    -168.565632838264     steps=  168 RMS= 0.58042E-02 Markov E=    -172.193137597010     t=        0.2
 Qu        111 E=    -168.365807086350     steps=  196 RMS= 0.51059E-02 Markov E=    -172.193137597010     t=        0.2
newres> Moving current best minimum to position      1 in the AVOID list E=    -172.1931376    
newres> Energy has not improved since step       60 - reseeding
newres> Parallel run      1 has the highest energy      -172.1931375970
newres> Full reseeding
 Qu        112 E=    -168.604282730368     steps=  127 RMS= 0.56260E-02 Markov E=    -168.946446080864     t=        0.2
 Qu        113 E=    -166.538379114537     steps=  172 RMS= 0.49044E-02 Markov E=    -168.946446080864     t=        0.2
 Qu        114 E=    -169.914286086782     steps=   82 RMS= 0.55708E-02 Markov E=    -168.946446080864     t=        0.2
 Qu        115 E=    -168.360653594757     steps=  104 RMS= 0.59188E-02 Markov E=    -169.914286086782     t=        0.2
 Qu        116 E=    -168.352754802514     steps=  179 RMS= 0.55677E-02 Markov E=    -169.914286086782     t=        0.2
 Qu        117 E=    -168.351414223780     steps=  149 RMS= 0.47693E-02 Markov E=    -169.914286086782     t=        0.2
 Qu        118 E=    -168.633698465298     steps=  156 RMS= 0.42172E-02 Markov E=    -169.914286086782     t=        0.2
 Qu        119 E=    -168.952272549392     steps=   75 RMS= 0.59795E-02 Markov E=    -169.914286086782     t=        0.2
 Qu        120 E=    -169.944459281548     steps=  206 RMS= 0.48638E-02 Markov E=    -168.952272549392     t=        0.2
 Qu        121 E=    -169.944473691471     steps=  110 RMS= 0.30990E-02 Markov E=    -169.944459281548     t=        0.2
 Qu        122 E=    -166.642471280891     steps=  117 RMS= 0.49133E-02 Markov E=    -169.944473691471     t=        0.2
 Qu        123 E=    -169.944417104683     steps=  109 RMS= 0.52151E-02 Markov E=    -169.944473691471     t=        0.2
 Qu        124 E=    -169.944459806818     steps=   81 RMS= 0.33618E-02 Markov E=    -169.944417104683     t=        0.2
 Qu        125 E=    -168.755357346638     steps=  109 RMS= 0.50346E-02 Markov E=    -169.944459806818     t=        0.2
 Qu        126 E=    -167.714437271934     steps=  162 RMS= 0.56031E-02 Markov E=    -169.944459806818     t=        0.2
 Qu        127 E=    -169.647122672126     steps=  145 RMS= 0.55941E-02 Markov E=    -169.944459806818     t=        0.2
 Qu        128 E=    -168.931273425521     steps=  110 RMS= 0.50407E-02 Markov E=    -169.944459806818     t=        0.2
 Qu        129 E=    -168.995043354153     steps=  189 RMS= 0.50122E-02 Markov E=    -169.944459806818     t=        0.2
 Qu        130 E=    -166.289975075799     steps=  150 RMS= 0.44160E-02 Markov E=    -168.995043354153     t=        0.2
 Qu        131 E=    -167.991320703720     steps=  232 RMS= 0.51805E-02 Markov E=    -168.995043354153     t=        0.2
 Qu        132 E=    -168.448344308071     steps=  183 RMS= 0.59063E-02 Markov E=    -168.995043354153     t=        0.2
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -172.2375530        -172.1931376    
 Qu        133 E=    -172.237552962069     steps=  181 RMS= 0.37397E-02 Markov E=    -168.995043354153     t=        0.2
 Qu        134 E=    -172.237529867413     steps=   97 RMS= 0.52148E-02 Markov E=    -172.237552962069     t=        0.2
 Qu        135 E=    -172.237539121222     steps=   77 RMS= 0.49309E-02 Markov E=    -172.237529867413     t=        0.2
 Qu        136 E=    -169.977869190748     steps=   82 RMS= 0.56470E-02 Markov E=    -172.237539121222     t=        0.2
 Qu        137 E=    -172.237539362713     steps=   64 RMS= 0.46216E-02 Markov E=    -172.237539121222     t=        0.2
 Qu        138 E=    -168.902077182912     steps=  151 RMS= 0.56408E-02 Markov E=    -172.237539362713     t=        0.2
 Qu        139 E=    -165.190796791985     steps=  183 RMS= 0.53952E-02 Markov E=    -172.237539362713     t=        0.2
 Qu        140 E=    -168.485725496409     steps=  110 RMS= 0.48066E-02 Markov E=    -172.237539362713     t=        0.2
 Qu        141 E=    -171.303606419761     steps=  103 RMS= 0.59576E-02 Markov E=    -172.237539362713     t=        0.2
 Qu        142 E=    -172.237526968755     steps=   74 RMS= 0.46274E-02 Markov E=    -172.237539362713     t=        0.2
 Qu        143 E=    -168.813060052665     steps=  177 RMS= 0.39807E-02 Markov E=    -172.237526968755     t=        0.3
 Qu        144 E=    -168.835807918220     steps=  105 RMS= 0.57381E-02 Markov E=    -172.237526968755     t=        0.3
 Qu        145 E=    -169.166416624133     steps=  181 RMS= 0.56004E-02 Markov E=    -172.237526968755     t=        0.3
 Qu        146 E=    -168.020868119537     steps=  159 RMS= 0.48454E-02 Markov E=    -172.237526968755     t=        0.3
 Qu        147 E=    -169.268383960809     steps=  176 RMS= 0.53313E-02 Markov E=    -172.237526968755     t=        0.3
 Qu        148 E=    -170.262395165304     steps=  133 RMS= 0.48217E-02 Markov E=    -172.237526968755     t=        0.3
 Qu        149 E=    -167.301122737299     steps=  169 RMS= 0.55590E-02 Markov E=    -172.237526968755     t=        0.3
 Qu        150 E=    -165.662784542831     steps=  127 RMS= 0.48815E-02 Markov E=    -172.237526968755     t=        0.3
Acceptance ratio for previous     50 steps=  0.3250  FAC=  1.0500
Steps are now:  STEP=    0.4060  ASTEP=    0.3801 Temperature is now:    0.3500
 Qu        151 E=    -167.142845100902     steps=  175 RMS= 0.54691E-02 Markov E=    -172.237526968755     t=        0.3
 Qu        152 E=    -172.237516084576     steps=   87 RMS= 0.52855E-02 Markov E=    -172.237526968755     t=        0.3
 Qu        153 E=    -172.237549755997     steps=   61 RMS= 0.39566E-02 Markov E=    -172.237516084576     t=        0.3
 Qu        154 E=    -172.237518763306     steps=   85 RMS= 0.46372E-02 Markov E=    -172.237549755997     t=        0.3
 Qu        155 E=    -167.404418094042     steps=  204 RMS= 0.52871E-02 Markov E=    -172.237518763306     t=        0.3
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -172.8777254        -172.2375530    
 Qu        156 E=    -172.877725397569     steps=  122 RMS= 0.34063E-02 Markov E=    -172.237518763306     t=        0.3
 Qu        157 E=    -170.719689411305     steps=  176 RMS= 0.53111E-02 Markov E=    -172.877725397569     t=        0.3
 Qu        158 E=    -166.945745143188     steps=  176 RMS= 0.48325E-02 Markov E=    -172.877725397569     t=        0.3
 Qu        159 E=    -172.877708287145     steps=   67 RMS= 0.47743E-02 Markov E=    -172.877725397569     t=        0.3
 Qu        160 E=    -172.877708984017     steps=   59 RMS= 0.40946E-02 Markov E=    -172.877708287145     t=        0.3
 Qu        161 E=    -172.877707349662     steps=   77 RMS= 0.55122E-02 Markov E=    -172.877708984017     t=        0.3
 Qu        162 E=    -169.480533912788     steps=  125 RMS= 0.58582E-02 Markov E=    -172.877707349662     t=        0.3
 Qu        163 E=    -172.877721090391     steps=  106 RMS= 0.42771E-02 Markov E=    -172.877707349662     t=        0.3
 Qu        164 E=    -172.877709629254     steps=   87 RMS= 0.50908E-02 Markov E=    -172.877721090391     t=        0.3
 Qu        165 E=    -172.877729347444     steps=   63 RMS= 0.30845E-02 Markov E=    -172.877709629254     t=        0.3
 Qu        166 E=    -172.877709640205     steps=   60 RMS= 0.45638E-02 Markov E=    -172.877729347444     t=        0.3
 Qu        167 E=    -172.234876650058     steps=   91 RMS= 0.51627E-02 Markov E=    -172.877709640205     t=        0.3
 Qu        168 E=    -169.275634125605     steps=  309 RMS= 0.49391E-02 Markov E=    -172.877709640205     t=        0.3
 Qu        169 E=    -172.877721479729     steps=   79 RMS= 0.39574E-02 Markov E=    -172.877709640205     t=        0.3
 Qu        170 E=    -172.877716492634     steps=   59 RMS= 0.42412E-02 Markov E=    -172.877721479729     t=        0.3
 Qu        171 E=    -172.877707599215     steps=   63 RMS= 0.59397E-02 Markov E=    -172.877716492634     t=        0.3
 Qu        172 E=    -172.877718830730     steps=  102 RMS= 0.42616E-02 Markov E=    -172.877707599215     t=        0.3
 Qu        173 E=    -172.877710232964     steps=   93 RMS= 0.41532E-02 Markov E=    -172.877718830730     t=        0.3
 Qu        174 E=    -169.208290521219     steps=  120 RMS= 0.58313E-02 Markov E=    -172.877710232964     t=        0.3
 Qu        175 E=    -169.343704938203     steps=  164 RMS= 0.47555E-02 Markov E=    -172.877710232964     t=        0.3
 Qu        176 E=    -172.877710105619     steps=   65 RMS= 0.58057E-02 Markov E=    -172.877710232964     t=        0.3
 Qu        177 E=    -172.877695629591     steps=   58 RMS= 0.58532E-02 Markov E=    -172.877710105619     t=        0.3
 Qu        178 E=    -172.877712368320     steps=   79 RMS= 0.54629E-02 Markov E=    -172.877695629591     t=        0.3
 Qu        179 E=    -172.877710259243     steps=   74 RMS= 0.58941E-02 Markov E=    -172.877712368320     t=        0.3
 Qu        180 E=    -172.877683647505     steps=   85 RMS= 0.55347E-02 Markov E=    -172.877710259243     t=        0.3
 Qu        181 E=    -172.877722189832     steps=  107 RMS= 0.41735E-02 Markov E=    -172.877683647505     t=        0.3
 Qu        182 E=    -170.579354286336     steps=  113 RMS= 0.57016E-02 Markov E=    -172.877722189832     t=        0.3
 Qu        183 E=    -172.877699333471     steps=   71 RMS= 0.57622E-02 Markov E=    -172.877722189832     t=        0.3
 Qu        184 E=    -172.877698717154     steps=  111 RMS= 0.54415E-02 Markov E=    -172.877699333471     t=        0.3
 Qu        185 E=    -166.475628657075     steps=  127 RMS= 0.56782E-02 Markov E=    -172.877698717154     t=        0.3
 Qu        186 E=    -172.877705981476     steps=   64 RMS= 0.51310E-02 Markov E=    -172.877698717154     t=        0.3
 Qu        187 E=    -172.877713620174     steps=   56 RMS= 0.52870E-02 Markov E=    -172.877705981476     t=        0.3
 Qu        188 E=    -170.834753700043     steps=  155 RMS= 0.49132E-02 Markov E=    -172.877713620174     t=        0.3
 Qu        189 E=    -172.877727475884     steps=   58 RMS= 0.30744E-02 Markov E=    -172.877713620174     t=        0.3
 Qu        190 E=    -168.270834592236     steps=   83 RMS= 0.48468E-02 Markov E=    -172.877727475884     t=        0.3
 Qu        191 E=    -169.511386613741     steps=  134 RMS= 0.49642E-02 Markov E=    -172.877727475884     t=        0.3
 Qu        192 E=    -168.707070884367     steps=  114 RMS= 0.54090E-02 Markov E=    -172.877727475884     t=        0.3
 Qu        193 E=    -172.877723675821     steps=   56 RMS= 0.42759E-02 Markov E=    -172.877727475884     t=        0.3
 Qu        194 E=    -172.877694175160     steps=   65 RMS= 0.54589E-02 Markov E=    -172.877723675821     t=        0.3
 Qu        195 E=    -169.762370341347     steps=  186 RMS= 0.51771E-02 Markov E=    -172.877694175160     t=        0.3
 Qu        196 E=    -172.877698404709     steps=   70 RMS= 0.58740E-02 Markov E=    -172.877694175160     t=        0.3
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -173.1342946        -172.8777293    
 Qu        197 E=    -173.134294646169     steps=  126 RMS= 0.47956E-02 Markov E=    -172.877698404709     t=        0.3
 Qu        198 E=    -172.234884583610     steps=   93 RMS= 0.56572E-02 Markov E=    -173.134294646169     t=        0.3
 Qu        199 E=    -173.134279892164     steps=   62 RMS= 0.56412E-02 Markov E=    -173.134294646169     t=        0.3
 Qu        200 E=    -169.141010942918     steps=   93 RMS= 0.58248E-02 Markov E=    -173.134279892164     t=        0.3
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
Steps are now:  STEP=    0.4263  ASTEP=    0.3991 Temperature is now:    0.3500
 Qu        201 E=    -168.860184585627     steps=  103 RMS= 0.45346E-02 Markov E=    -173.134279892164     t=        0.3
 Qu        202 E=    -169.862184361436     steps=  149 RMS= 0.51386E-02 Markov E=    -173.134279892164     t=        0.3
 Qu        203 E=    -164.141013010032     steps=  157 RMS= 0.55096E-02 Markov E=    -173.134279892164     t=        0.3
 Qu        204 E=    -169.636555150103     steps=  150 RMS= 0.56522E-02 Markov E=    -173.134279892164     t=        0.3
 Qu        205 E=    -173.134299017770     steps=   78 RMS= 0.49344E-02 Markov E=    -173.134279892164     t=        0.3
 Qu        206 E=    -172.234867921145     steps=   79 RMS= 0.59297E-02 Markov E=    -173.134299017770     t=        0.3
 Qu        207 E=    -173.134287192408     steps=   75 RMS= 0.55842E-02 Markov E=    -173.134299017770     t=        0.3
 Qu        208 E=    -173.134309750053     steps=   90 RMS= 0.26887E-02 Markov E=    -173.134287192408     t=        0.3
 Qu        209 E=    -173.134285984356     steps=   57 RMS= 0.54796E-02 Markov E=    -173.134309750053     t=        0.3
 Qu        210 E=    -165.303494655838     steps=  131 RMS= 0.58318E-02 Markov E=    -173.134285984356     t=        0.3
 Qu        211 E=    -173.134304145694     steps=   89 RMS= 0.42169E-02 Markov E=    -173.134285984356     t=        0.3
 Qu        212 E=    -168.221567293106     steps=  202 RMS= 0.45489E-02 Markov E=    -173.134304145694     t=        0.3
 Qu        213 E=    -169.220881141551     steps=  199 RMS= 0.58116E-02 Markov E=    -173.134304145694     t=        0.3
 Qu        214 E=    -169.927660668135     steps=  200 RMS= 0.46090E-02 Markov E=    -173.134304145694     t=        0.3
 Qu        215 E=    -173.134287923199     steps=   98 RMS= 0.57546E-02 Markov E=    -173.134304145694     t=        0.3
 Qu        216 E=    -172.877711951296     steps=  101 RMS= 0.44374E-02 Markov E=    -173.134287923199     t=        0.3
 Qu        217 E=    -168.777908588116     steps=  189 RMS= 0.52335E-02 Markov E=    -173.134287923199     t=        0.3
 Qu        218 E=    -172.877703141547     steps=   79 RMS= 0.51848E-02 Markov E=    -173.134287923199     t=        0.3
 Qu        219 E=    -173.134278033858     steps=   75 RMS= 0.47447E-02 Markov E=    -173.134287923199     t=        0.3
 Qu        220 E=    -168.598285883635     steps=  221 RMS= 0.56783E-02 Markov E=    -173.134278033858     t=        0.3
 Qu        221 E=    -168.042000658886     steps=  107 RMS= 0.43379E-02 Markov E=    -173.134278033858     t=        0.3
 Qu        222 E=    -173.134296300878     steps=   62 RMS= 0.46374E-02 Markov E=    -173.134278033858     t=        0.3
 Qu        223 E=    -168.590352906014     steps=  104 RMS= 0.53298E-02 Markov E=    -173.134296300878     t=        0.4
 Qu        224 E=    -168.472382689862     steps=  210 RMS= 0.56397E-02 Markov E=    -173.134296300878     t=        0.4
 Qu        225 E=    -169.241345275815     steps=  169 RMS= 0.53927E-02 Markov E=    -173.134296300878     t=        0.4
 Qu        226 E=    -169.502531636975     steps=  138 RMS= 0.39297E-02 Markov E=    -173.134296300878     t=        0.4
 Qu        227 E=    -170.904222963538     steps=  129 RMS= 0.53429E-02 Markov E=    -173.134296300878     t=        0.4
 Qu        228 E=    -168.403705792412     steps=  155 RMS= 0.58931E-02 Markov E=    -173.134296300878     t=        0.4
 Qu        229 E=    -173.134306016944     steps=   70 RMS= 0.29920E-02 Markov E=    -173.134296300878     t=        0.4
 Qu        230 E=    -173.134303072204     steps=   68 RMS= 0.33880E-02 Markov E=    -173.134306016944     t=        0.4
 Qu        231 E=    -168.285386464869     steps=  113 RMS= 0.59920E-02 Markov E=    -173.134303072204     t=        0.4
 Qu        232 E=    -173.134302162378     steps=   65 RMS= 0.44439E-02 Markov E=    -173.134303072204     t=        0.4
 Qu        233 E=    -166.531130962862     steps=  107 RMS= 0.48061E-02 Markov E=    -173.134302162378     t=        0.4
 Qu        234 E=    -167.258409930415     steps=  213 RMS= 0.55593E-02 Markov E=    -173.134302162378     t=        0.4
 Qu        235 E=    -168.931703878887     steps=  124 RMS= 0.59541E-02 Markov E=    -173.134302162378     t=        0.4
 Qu        236 E=    -173.134283318145     steps=  145 RMS= 0.49713E-02 Markov E=    -173.134302162378     t=        0.4
 Qu        237 E=    -172.877680864414     steps=  138 RMS= 0.56862E-02 Markov E=    -173.134283318145     t=        0.4
 Qu        238 E=    -169.850874499359     steps=  281 RMS= 0.36552E-02 Markov E=    -173.134283318145     t=        0.4
 Qu        239 E=    -173.134293000620     steps=   86 RMS= 0.50460E-02 Markov E=    -173.134283318145     t=        0.4
 Qu        240 E=    -169.947200764808     steps=   82 RMS= 0.32830E-02 Markov E=    -173.134293000620     t=        0.4
 Qu        241 E=    -173.134290085379     steps=  109 RMS= 0.59636E-02 Markov E=    -173.134293000620     t=        0.4
 Qu        242 E=    -167.928527214785     steps=  155 RMS= 0.55855E-02 Markov E=    -173.134290085379     t=        0.4
 Qu        243 E=    -169.374057585427     steps=  128 RMS= 0.43098E-02 Markov E=    -173.134290085379     t=        0.4
 Qu        244 E=    -173.134292245405     steps=  152 RMS= 0.53411E-02 Markov E=    -173.134290085379     t=        0.4
 Qu        245 E=    -173.134292689787     steps=   75 RMS= 0.47397E-02 Markov E=    -173.134292245405     t=        0.4
 Qu        246 E=    -167.265352189176     steps=  194 RMS= 0.58113E-02 Markov E=    -173.134292689787     t=        0.4
 Qu        247 E=    -173.134287582287     steps=   88 RMS= 0.59862E-02 Markov E=    -173.134292689787     t=        0.4
 Qu        248 E=    -173.134298975118     steps=   69 RMS= 0.43900E-02 Markov E=    -173.134287582287     t=        0.4
newres> Moving current best minimum to position      2 in the AVOID list E=    -173.1343098    
newres> Energy has not improved since step      197 - reseeding
newres> Parallel run      1 has the highest energy      -173.1343097501
newres> Full reseeding
 Qu        249 E=    -166.246644181723     steps=  124 RMS= 0.51218E-02 Markov E=    -165.865041760512     t=        0.4
 Qu        250 E=    -167.317749606812     steps=  241 RMS= 0.36246E-02 Markov E=    -166.246644181723     t=        0.4
Acceptance ratio for previous     50 steps=  1.0000  FAC=  1.0500
Steps are now:  STEP=    0.4476  ASTEP=    0.4190 Temperature is now:    0.3500
 Qu        251 E=    -167.849092506651     steps=  204 RMS= 0.44200E-02 Markov E=    -167.317749606812     t=        0.4
 Qu        252 E=    -167.300628564780     steps=  153 RMS= 0.51864E-02 Markov E=    -167.849092506651     t=        0.4
 Qu        253 E=    -168.511706756219     steps=  177 RMS= 0.50393E-02 Markov E=    -167.849092506651     t=        0.4
 Qu        254 E=    -168.244673390242     steps=  147 RMS= 0.52980E-02 Markov E=    -168.511706756219     t=        0.4
 Qu        255 E=    -166.670343773663     steps=  122 RMS= 0.45620E-02 Markov E=    -168.244673390242     t=        0.4
 Qu        256 E=    -167.746875867390     steps=   93 RMS= 0.56477E-02 Markov E=    -168.244673390242     t=        0.4
 Qu        257 E=    -168.855905358021     steps=  114 RMS= 0.42053E-02 Markov E=    -168.244673390242     t=        0.4
 Qu        258 E=    -170.280608138465     steps=  209 RMS= 0.33969E-02 Markov E=    -168.855905358021     t=        0.4
 Qu        259 E=    -170.017956704960     steps=  122 RMS= 0.45676E-02 Markov E=    -170.280608138465     t=        0.4
 Qu        260 E=    -164.373640335481     steps=  161 RMS= 0.45210E-02 Markov E=    -170.280608138465     t=        0.4
 Qu        261 E=    -170.215071445271     steps=  282 RMS= 0.55816E-02 Markov E=    -170.280608138465     t=        0.4
 Qu        262 E=    -168.485435210946     steps=  193 RMS= 0.55851E-02 Markov E=    -170.215071445271     t=        0.4
 Qu        263 E=    -168.053078499387     steps=  153 RMS= 0.56906E-02 Markov E=    -170.215071445271     t=        0.4
 Qu        264 E=    -168.390677504314     steps=  115 RMS= 0.57534E-02 Markov E=    -170.215071445271     t=        0.4
 Qu        265 E=    -168.516466619151     steps=  110 RMS= 0.52191E-02 Markov E=    -170.215071445271     t=        0.4
 Qu        266 E=    -168.113454737327     steps=  168 RMS= 0.49459E-02 Markov E=    -170.215071445271     t=        0.4
 Qu        267 E=    -169.844627460710     steps=  174 RMS= 0.39338E-02 Markov E=    -170.215071445271     t=        0.4
 Qu        268 E=    -167.056621416582     steps=  135 RMS= 0.58397E-02 Markov E=    -170.215071445271     t=        0.4
 Qu        269 E=    -165.700526717531     steps=  254 RMS= 0.51008E-02 Markov E=    -170.215071445271     t=        0.4
 Qu        270 E=    -169.809247031604     steps=  201 RMS= 0.56191E-02 Markov E=    -170.215071445271     t=        0.4
 Qu        271 E=    -167.312488284037     steps=  122 RMS= 0.48032E-02 Markov E=    -170.215071445271     t=        0.4
 Qu        272 E=    -168.878107631830     steps=  308 RMS= 0.51352E-02 Markov E=    -170.215071445271     t=        0.4
 Qu        273 E=    -167.764918532978     steps=  114 RMS= 0.55937E-02 Markov E=    -170.215071445271     t=        0.4
 Qu        274 E=    -169.141071584464     steps=  187 RMS= 0.52042E-02 Markov E=    -170.215071445271     t=        0.4
 Qu        275 E=    -163.194646100607     steps=   88 RMS= 0.54108E-02 Markov E=    -170.215071445271     t=        0.4
 Qu        276 E=    -168.467781370865     steps=  156 RMS= 0.46968E-02 Markov E=    -170.215071445271     t=        0.4
 Qu        277 E=    -168.090834498183     steps=  171 RMS= 0.55155E-02 Markov E=    -170.215071445271     t=        0.4
 Qu        278 E=    -165.481055537703     steps=  232 RMS= 0.58313E-02 Markov E=    -170.215071445271     t=        0.4
 Qu        279 E=    -166.652334321951     steps=  108 RMS= 0.57634E-02 Markov E=    -170.215071445271     t=        0.4
 Qu        280 E=    -166.512461727960     steps=  134 RMS= 0.58718E-02 Markov E=    -170.215071445271     t=        0.4
 Qu        281 E=    -168.972518975088     steps=   97 RMS= 0.55069E-02 Markov E=    -170.215071445271     t=        0.5
 Qu        282 E=    -164.846344451560     steps=  180 RMS= 0.56494E-02 Markov E=    -170.215071445271     t=        0.5
 Qu        283 E=    -167.253783082100     steps=  172 RMS= 0.39443E-02 Markov E=    -170.215071445271     t=        0.5
 Qu        284 E=    -168.269648646066     steps=  174 RMS= 0.53627E-02 Markov E=    -170.215071445271     t=        0.5
 Qu        285 E=    -169.227331300325     steps=  160 RMS= 0.52761E-02 Markov E=    -170.215071445271     t=        0.5
 Qu        286 E=    -168.894943476101     steps=  152 RMS= 0.45691E-02 Markov E=    -170.215071445271     t=        0.5
 Qu        287 E=    -166.636888179092     steps=  173 RMS= 0.55117E-02 Markov E=    -170.215071445271     t=        0.5
 Qu        288 E=    -169.190550300509     steps=  281 RMS= 0.46932E-02 Markov E=    -170.215071445271     t=        0.5
 Qu        289 E=    -167.448914626710     steps=  183 RMS= 0.43745E-02 Markov E=    -170.215071445271     t=        0.5
 Qu        290 E=    -168.381870145792     steps=   96 RMS= 0.55900E-02 Markov E=    -170.215071445271     t=        0.5
 Qu        291 E=    -169.826474789604     steps=  224 RMS= 0.48312E-02 Markov E=    -170.215071445271     t=        0.5
 Qu        292 E=    -169.698739549511     steps=  189 RMS= 0.59960E-02 Markov E=    -170.215071445271     t=        0.5
 Qu        293 E=    -166.189574362662     steps=  127 RMS= 0.51318E-02 Markov E=    -170.215071445271     t=        0.5
 Qu        294 E=    -168.392101123487     steps=  152 RMS= 0.28895E-02 Markov E=    -170.215071445271     t=        0.5
 Qu        295 E=    -169.674909554783     steps=  197 RMS= 0.48308E-02 Markov E=    -170.215071445271     t=        0.5
 Qu        296 E=    -170.104025047252     steps=   80 RMS= 0.49563E-02 Markov E=    -169.674909554783     t=        0.5
 Qu        297 E=    -170.274721666363     steps=  148 RMS= 0.42655E-02 Markov E=    -170.104025047252     t=        0.5
 Qu        298 E=    -164.864773368524     steps=  135 RMS= 0.44549E-02 Markov E=    -170.274721666363     t=        0.5
 Qu        299 E=    -169.764319406669     steps=  172 RMS= 0.57764E-02 Markov E=    -170.274721666363     t=        0.5
 Qu        300 E=    -166.864957530489     steps=  111 RMS= 0.55114E-02 Markov E=    -169.764319406669     t=        0.5
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
Steps are now:  STEP=    0.4263  ASTEP=    0.3991 Temperature is now:    0.3500
 Qu        301 E=    -169.537113048004     steps=   71 RMS= 0.40807E-02 Markov E=    -169.764319406669     t=        0.5
 Qu        302 E=    -170.095346372687     steps=  125 RMS= 0.54061E-02 Markov E=    -169.764319406669     t=        0.5
 Qu        303 E=    -170.074670552780     steps=   89 RMS= 0.41304E-02 Markov E=    -170.095346372687     t=        0.5
 Qu        304 E=    -168.940383054399     steps=  154 RMS= 0.49537E-02 Markov E=    -170.074670552780     t=        0.5
 Qu        305 E=    -167.120550384373     steps=  130 RMS= 0.53930E-02 Markov E=    -168.940383054399     t=        0.5
 Qu        306 E=    -166.055127134020     steps=  165 RMS= 0.54458E-02 Markov E=    -168.940383054399     t=        0.5
 Qu        307 E=    -161.917288718370     steps=   96 RMS= 0.45855E-02 Markov E=    -168.940383054399     t=        0.5
 Qu        308 E=    -164.938712300832     steps=  138 RMS= 0.55621E-02 Markov E=    -168.940383054399     t=        0.5
 Qu        309 E=    -166.568003712455     steps=  148 RMS= 0.53723E-02 Markov E=    -168.940383054399     t=        0.5
newres> Moving current best minimum to position      3 in the AVOID list E=    -170.2806081    
newres> Energy has not improved since step      258 - reseeding
newres> Parallel run      1 has the highest energy      -170.2806081385
newres> Full reseeding
 Qu        310 E=    -165.750615063327     steps=  238 RMS= 0.35551E-02 Markov E=    -162.752079372260     t=        0.5
 Qu        311 E=    -168.628414831116     steps=  139 RMS= 0.53163E-02 Markov E=    -165.750615063327     t=        0.5
 Qu        312 E=    -167.350593255452     steps=  352 RMS= 0.49472E-02 Markov E=    -168.628414831116     t=        0.5
 Qu        313 E=    -168.533956676638     steps=  204 RMS= 0.58410E-02 Markov E=    -168.628414831116     t=        0.5
 Qu        314 E=    -169.161604785523     steps=  113 RMS= 0.46919E-02 Markov E=    -168.533956676638     t=        0.5
 Qu        315 E=    -168.553143037832     steps=  111 RMS= 0.57797E-02 Markov E=    -169.161604785523     t=        0.5
 Qu        316 E=    -169.193151418030     steps=  136 RMS= 0.56210E-02 Markov E=    -169.161604785523     t=        0.5
 Qu        317 E=    -169.378090673208     steps=  202 RMS= 0.52562E-02 Markov E=    -169.193151418030     t=        0.5
 Qu        318 E=    -169.584050598011     steps=   88 RMS= 0.54387E-02 Markov E=    -169.378090673208     t=        0.5
 Qu        319 E=    -169.583985690930     steps=  131 RMS= 0.54516E-02 Markov E=    -169.584050598011     t=        0.5
 Qu        320 E=    -169.284003038372     steps=  133 RMS= 0.39412E-02 Markov E=    -169.583985690930     t=        0.5
 Qu        321 E=    -169.829993185360     steps=  118 RMS= 0.56422E-02 Markov E=    -169.583985690930     t=        0.5
 Qu        322 E=    -169.829958668610     steps=  121 RMS= 0.55425E-02 Markov E=    -169.829993185360     t=        0.5
 Qu        323 E=    -165.968702407515     steps=  102 RMS= 0.55684E-02 Markov E=    -169.829958668610     t=        0.5
 Qu        324 E=    -168.723464330449     steps=  123 RMS= 0.57019E-02 Markov E=    -169.829958668610     t=        0.5
 Qu        325 E=    -170.284242597417     steps=  147 RMS= 0.50094E-02 Markov E=    -169.829958668610     t=        0.5
 Qu        326 E=    -170.284365999713     steps=   91 RMS= 0.41066E-02 Markov E=    -170.284242597417     t=        0.5
 Qu        327 E=    -170.284342373894     steps=  124 RMS= 0.49001E-02 Markov E=    -170.284365999713     t=        0.5
 Qu        328 E=    -170.549695879733     steps=  138 RMS= 0.56902E-02 Markov E=    -170.284342373894     t=        0.5
 Qu        329 E=    -169.868116579638     steps=  101 RMS= 0.50991E-02 Markov E=    -170.549695879733     t=        0.5
 Qu        330 E=    -169.741979155422     steps=  103 RMS= 0.48552E-02 Markov E=    -170.549695879733     t=        0.5
 Qu        331 E=    -168.682623538324     steps=  186 RMS= 0.59352E-02 Markov E=    -170.549695879733     t=        0.5
 Qu        332 E=    -169.675671004664     steps=  165 RMS= 0.50501E-02 Markov E=    -170.549695879733     t=        0.5
 Qu        333 E=    -169.075362591989     steps=  176 RMS= 0.40891E-02 Markov E=    -170.549695879733     t=        0.5
 Qu        334 E=    -169.295042480717     steps=  164 RMS= 0.52632E-02 Markov E=    -170.549695879733     t=        0.5
 Qu        335 E=    -166.049635351018     steps=  169 RMS= 0.59455E-02 Markov E=    -170.549695879733     t=        0.5
 Qu        336 E=    -165.075289804838     steps=  161 RMS= 0.50265E-02 Markov E=    -170.549695879733     t=        0.5
 Qu        337 E=    -165.962261018024     steps=  130 RMS= 0.58163E-02 Markov E=    -170.549695879733     t=        0.5
 Qu        338 E=    -169.504700324960     steps=  133 RMS= 0.49274E-02 Markov E=    -170.549695879733     t=        0.6
 Qu        339 E=    -168.595286690273     steps=  103 RMS= 0.56617E-02 Markov E=    -170.549695879733     t=        0.6
 Qu        340 E=    -170.687925747625     steps=  115 RMS= 0.53474E-02 Markov E=    -170.549695879733     t=        0.6
 Qu        341 E=    -169.036003291560     steps=  208 RMS= 0.55781E-02 Markov E=    -170.687925747625     t=        0.6
 Qu        342 E=    -168.459103170014     steps=  121 RMS= 0.51938E-02 Markov E=    -170.687925747625     t=        0.6
 Qu        343 E=    -167.082109431860     steps=  126 RMS= 0.46656E-02 Markov E=    -170.687925747625     t=        0.6
 Qu        344 E=    -166.822654038786     steps=  113 RMS= 0.44153E-02 Markov E=    -170.687925747625     t=        0.6
 Qu        345 E=    -170.687924948413     steps=   96 RMS= 0.58465E-02 Markov E=    -170.687925747625     t=        0.6
 Qu        346 E=    -169.260484771514     steps=  126 RMS= 0.47703E-02 Markov E=    -170.687924948413     t=        0.6
 Qu        347 E=    -170.713063610589     steps=  120 RMS= 0.42960E-02 Markov E=    -170.687924948413     t=        0.6
 Qu        348 E=    -170.713018274138     steps=   85 RMS= 0.59746E-02 Markov E=    -170.713063610589     t=        0.6
 Qu        349 E=    -170.695331391106     steps=  111 RMS= 0.53502E-02 Markov E=    -170.713018274138     t=        0.6
 Qu        350 E=    -169.598874352400     steps=   98 RMS= 0.48665E-02 Markov E=    -170.695331391106     t=        0.6
Acceptance ratio for previous     50 steps=  0.4762  FAC=  1.0500
Steps are now:  STEP=    0.4060  ASTEP=    0.3801 Temperature is now:    0.3500
 Qu        351 E=    -169.275753009010     steps=  118 RMS= 0.50545E-02 Markov E=    -170.695331391106     t=        0.6
 Qu        352 E=    -170.695419230381     steps=  102 RMS= 0.46857E-02 Markov E=    -170.695331391106     t=        0.6
 Qu        353 E=    -173.134300834614     steps=  129 RMS= 0.40607E-02 Markov E=    -170.695419230381     t=        0.6
newres> Minimum energy     -173.1343008     is too close to saved structure      2 with energy     -173.1343098     dist=     0.001
newres> Moving previous best minimum to position      4 in the AVOID list E=    -170.7130636    
newres> Reseeding due to taboo condition
newres> Parallel run      1 has the highest energy      -173.1343008346
newres> Full reseeding
 Qu        354 E=    -164.598098837407     steps=  140 RMS= 0.46026E-02 Markov E=    -165.653350922494     t=        0.6
 Qu        355 E=    -167.449037957639     steps=  152 RMS= 0.55859E-02 Markov E=    -165.653350922494     t=        0.6
 Qu        356 E=    -168.011839009386     steps=  144 RMS= 0.55730E-02 Markov E=    -167.449037957639     t=        0.6
 Qu        357 E=    -167.989504932644     steps=  221 RMS= 0.37621E-02 Markov E=    -168.011839009386     t=        0.6
 Qu        358 E=    -170.016413226857     steps=  221 RMS= 0.55012E-02 Markov E=    -167.989504932644     t=        0.6
 Qu        359 E=    -170.016384522592     steps=  100 RMS= 0.55090E-02 Markov E=    -170.016413226857     t=        0.6
 Qu        360 E=    -167.137425326348     steps=  158 RMS= 0.51475E-02 Markov E=    -170.016384522592     t=        0.6
 Qu        361 E=    -166.475812587649     steps=  123 RMS= 0.55444E-02 Markov E=    -170.016384522592     t=        0.6
 Qu        362 E=    -169.673143222239     steps=  124 RMS= 0.51531E-02 Markov E=    -170.016384522592     t=        0.6
 Qu        363 E=    -169.988417992888     steps=  216 RMS= 0.43143E-02 Markov E=    -169.673143222239     t=        0.6
 Qu        364 E=    -169.690823331301     steps=   95 RMS= 0.45165E-02 Markov E=    -169.988417992888     t=        0.6
 Qu        365 E=    -169.011954850281     steps=  139 RMS= 0.47994E-02 Markov E=    -169.988417992888     t=        0.6
 Qu        366 E=    -168.826002954514     steps=  150 RMS= 0.49749E-02 Markov E=    -169.988417992888     t=        0.6
 Qu        367 E=    -168.808164184349     steps=  106 RMS= 0.56854E-02 Markov E=    -169.988417992888     t=        0.6
 Qu        368 E=    -168.708935108431     steps=  138 RMS= 0.51028E-02 Markov E=    -169.988417992888     t=        0.6
 Qu        369 E=    -169.976847363889     steps=  103 RMS= 0.48981E-02 Markov E=    -169.988417992888     t=        0.6
 Qu        370 E=    -169.941747385610     steps=  133 RMS= 0.55422E-02 Markov E=    -169.976847363889     t=        0.6
 Qu        371 E=    -169.779720842642     steps=   70 RMS= 0.45441E-02 Markov E=    -169.941747385610     t=        0.6
 Qu        372 E=    -171.425760139683     steps=   86 RMS= 0.54146E-02 Markov E=    -169.941747385610     t=        0.6
 Qu        373 E=    -170.389367230366     steps=   99 RMS= 0.53175E-02 Markov E=    -171.425760139683     t=        0.6
 Qu        374 E=    -170.821880378835     steps=   97 RMS= 0.53631E-02 Markov E=    -171.425760139683     t=        0.6
 Qu        375 E=    -170.828013894455     steps=   95 RMS= 0.50899E-02 Markov E=    -171.425760139683     t=        0.6
 Qu        376 E=    -166.023019229975     steps=  117 RMS= 0.57505E-02 Markov E=    -171.425760139683     t=        0.6
 Qu        377 E=    -166.222801624820     steps=  187 RMS= 0.40101E-02 Markov E=    -171.425760139683     t=        0.6
 Qu        378 E=    -170.836879247141     steps=   72 RMS= 0.57030E-02 Markov E=    -171.425760139683     t=        0.6
 Qu        379 E=    -170.940843755739     steps=  127 RMS= 0.43764E-02 Markov E=    -171.425760139683     t=        0.6
 Qu        380 E=    -170.826888617107     steps=   75 RMS= 0.47742E-02 Markov E=    -171.425760139683     t=        0.6
 Qu        381 E=    -170.826537004614     steps=   89 RMS= 0.49732E-02 Markov E=    -171.425760139683     t=        0.6
 Qu        382 E=    -170.803567253060     steps=   65 RMS= 0.55671E-02 Markov E=    -171.425760139683     t=        0.6
 Qu        383 E=    -170.597168040007     steps=   69 RMS= 0.43345E-02 Markov E=    -171.425760139683     t=        0.6
 Qu        384 E=    -170.566433311273     steps=   85 RMS= 0.58504E-02 Markov E=    -171.425760139683     t=        0.6
 Qu        385 E=    -169.168711483501     steps=  297 RMS= 0.43383E-02 Markov E=    -171.425760139683     t=        0.6
 Qu        386 E=    -170.829132334171     steps=  124 RMS= 0.35810E-02 Markov E=    -171.425760139683     t=        0.6
 Qu        387 E=    -168.502094446009     steps=  115 RMS= 0.48621E-02 Markov E=    -171.425760139683     t=        0.6
 Qu        388 E=    -169.149136740920     steps=  168 RMS= 0.55362E-02 Markov E=    -171.425760139683     t=        0.6
 Qu        389 E=    -168.197661571876     steps=  127 RMS= 0.48883E-02 Markov E=    -171.425760139683     t=        0.6
 Qu        390 E=    -171.855982780798     steps=  184 RMS= 0.49210E-02 Markov E=    -171.425760139683     t=        0.6
 Qu        391 E=    -167.567812298335     steps=  173 RMS= 0.42238E-02 Markov E=    -171.855982780798     t=        0.6
 Qu        392 E=    -169.225944101252     steps=  228 RMS= 0.53515E-02 Markov E=    -171.855982780798     t=        0.6
 Qu        393 E=    -167.336725637702     steps=  114 RMS= 0.57965E-02 Markov E=    -171.855982780798     t=        0.6
 Qu        394 E=    -171.020233587262     steps=   85 RMS= 0.48847E-02 Markov E=    -171.855982780798     t=        0.6
 Qu        395 E=    -167.602048033602     steps=  126 RMS= 0.56787E-02 Markov E=    -171.855982780798     t=        0.6
 Qu        396 E=    -168.872643776847     steps=  219 RMS= 0.40628E-02 Markov E=    -171.855982780798     t=        0.6
 Qu        397 E=    -168.981584488765     steps=  160 RMS= 0.57502E-02 Markov E=    -171.855982780798     t=        0.6
 Qu        398 E=    -167.915417301603     steps=  156 RMS= 0.50491E-02 Markov E=    -171.855982780798     t=        0.6
 Qu        399 E=    -167.783471273324     steps=  133 RMS= 0.49148E-02 Markov E=    -171.855982780798     t=        0.6
 Qu        400 E=    -171.640079816327     steps=   87 RMS= 0.31163E-02 Markov E=    -171.855982780798     t=        0.6
Acceptance ratio for previous     50 steps=  0.2708  FAC=  1.0500
Steps are now:  STEP=    0.3867  ASTEP=    0.3620 Temperature is now:    0.3500
 Qu        401 E=    -171.018641707527     steps=   90 RMS= 0.37458E-02 Markov E=    -171.640079816327     t=        0.6
 Qu        402 E=    -171.855998055140     steps=   85 RMS= 0.45384E-02 Markov E=    -171.640079816327     t=        0.6
 Qu        403 E=    -170.933995714078     steps=   76 RMS= 0.46017E-02 Markov E=    -171.855998055140     t=        0.6
 Qu        404 E=    -170.825447349207     steps=   96 RMS= 0.45710E-02 Markov E=    -171.855998055140     t=        0.7
 Qu        405 E=    -169.885747046313     steps=  158 RMS= 0.43380E-02 Markov E=    -171.855998055140     t=        0.7
 Qu        406 E=    -171.855999028956     steps=   89 RMS= 0.39493E-02 Markov E=    -171.855998055140     t=        0.7
 Qu        407 E=    -171.856006129154     steps=   62 RMS= 0.35901E-02 Markov E=    -171.855999028956     t=        0.7
 Qu        408 E=    -166.175377411166     steps=  166 RMS= 0.48834E-02 Markov E=    -171.856006129154     t=        0.7
 Qu        409 E=    -167.384544943821     steps=  196 RMS= 0.27536E-02 Markov E=    -171.856006129154     t=        0.7
 Qu        410 E=    -171.020247160653     steps=  115 RMS= 0.41617E-02 Markov E=    -171.856006129154     t=        0.7
 Qu        411 E=    -171.855970079854     steps=  129 RMS= 0.58454E-02 Markov E=    -171.856006129154     t=        0.7
 Qu        412 E=    -171.020256030744     steps=   80 RMS= 0.40759E-02 Markov E=    -171.855970079854     t=        0.7
 Qu        413 E=    -168.863879299201     steps=  135 RMS= 0.49232E-02 Markov E=    -171.855970079854     t=        0.7
 Qu        414 E=    -170.933997126364     steps=   91 RMS= 0.50741E-02 Markov E=    -171.855970079854     t=        0.7
 Qu        415 E=    -167.254439047897     steps=  104 RMS= 0.58592E-02 Markov E=    -171.855970079854     t=        0.7
 Qu        416 E=    -169.002092658073     steps=  228 RMS= 0.46711E-02 Markov E=    -171.855970079854     t=        0.7
 Qu        417 E=    -171.855978648722     steps=   73 RMS= 0.52842E-02 Markov E=    -171.855970079854     t=        0.7
 Qu        418 E=    -170.933975490713     steps=   64 RMS= 0.59980E-02 Markov E=    -171.855978648722     t=        0.7
 Qu        419 E=    -168.583718799250     steps=  189 RMS= 0.55651E-02 Markov E=    -171.855978648722     t=        0.7
 Qu        420 E=    -168.199742078389     steps=  166 RMS= 0.48436E-02 Markov E=    -171.855978648722     t=        0.7
 Qu        421 E=    -169.390916805679     steps=  146 RMS= 0.39849E-02 Markov E=    -171.855978648722     t=        0.7
 Qu        422 E=    -166.107306456212     steps=   81 RMS= 0.56190E-02 Markov E=    -171.855978648722     t=        0.7
 Qu        423 E=    -171.020170946565     steps=  102 RMS= 0.55423E-02 Markov E=    -171.855978648722     t=        0.7
 Qu        424 E=    -171.855981747641     steps=   66 RMS= 0.50244E-02 Markov E=    -171.855978648722     t=        0.7
 Qu        425 E=    -170.825426498964     steps=   62 RMS= 0.57430E-02 Markov E=    -171.855981747641     t=        0.7
 Qu        426 E=    -167.803378758548     steps=   98 RMS= 0.53464E-02 Markov E=    -171.855981747641     t=        0.7
 Qu        427 E=    -171.020236064596     steps=  107 RMS= 0.58178E-02 Markov E=    -171.855981747641     t=        0.7
 Qu        428 E=    -170.933999261695     steps=  102 RMS= 0.49513E-02 Markov E=    -171.020236064596     t=        0.7
 Qu        429 E=    -171.573763467900     steps=  123 RMS= 0.51414E-02 Markov E=    -170.933999261695     t=        0.7
 Qu        430 E=    -171.573790402063     steps=   70 RMS= 0.49811E-02 Markov E=    -171.573763467900     t=        0.7
 Qu        431 E=    -171.573795847734     steps=   72 RMS= 0.49494E-02 Markov E=    -171.573790402063     t=        0.7
 Qu        432 E=    -171.573780781497     steps=   73 RMS= 0.59885E-02 Markov E=    -171.573795847734     t=        0.7
 Qu        433 E=    -171.573798687668     steps=   95 RMS= 0.52494E-02 Markov E=    -171.573780781497     t=        0.7
 Qu        434 E=    -169.364814564763     steps=  276 RMS= 0.55951E-02 Markov E=    -171.573798687668     t=        0.7
 Qu        435 E=    -171.452359969148     steps=   91 RMS= 0.55080E-02 Markov E=    -171.573798687668     t=        0.7
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -173.9284120        -173.1343098    
gsaveit> Target hit after             436 quenches           64871 function calls.
gsaveit> Energy=     -173.9284120373 target=     -173.9284264418
 Qu        436 E=    -173.928412037260     steps=   80 RMS= 0.34230E-02 Markov E=    -171.452359969148     t=        0.7
Acceptance ratio for run=     0.32733 Step=     0.38667 Angular step factor=     0.36199 T=     0.35000
1 437 64871         0.6926230000
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=    -173.9284266     steps=   22 RMS force=  0.9188097E-05 time=        0.69
After re-sorting, the lowest found minima are (lowest free energy subtracted if applicable):
Lowest Minimum      1 Energy=     -173.9284266    
time elapsed                0.7 seconds
Number of potential calls              64898
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
