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=        0.01000
 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 
keywords> Using guidesym exponential function
keywords> guide symmetry group C2  exponent, magnitude, RMS switch:        0.0400000000       20.0000000000        0.0400000000
io1> Initial coordinates:
 DU        1.5298761614       -0.1063839667        0.4042227295
 DU        0.8611668134       -1.3338924837       -0.8180240795
 DU       -0.9706275251       -0.8823088762       -0.7932907831
 DU       -0.1014536375       -0.5695554688       -1.3196167937
 DU       -1.1657678461        0.3747758140       -1.2060010819
 DU        1.1203687961       -0.1482252613        0.6681481551
 DU        0.9346791212        1.6281947324        1.4883186398
 DU       -0.5188955787        0.3461873682        0.5221095394
 DU        0.6381697964       -0.5488346779        0.9610920188
 DU       -0.1201723398        1.4577291701        0.4475493341
 DU       -0.3544867204       -0.3744824447        0.7211567740
 DU       -1.5365620107       -1.3726899172       -0.0322714655
 DU        0.9463111565        0.9575642751       -1.2074949994
 DU        0.5256368943       -0.2971686424       -1.0513926829
 DU        0.8537325915       -0.8016336615        0.5178062455
 DU        0.1265698204        0.7062906901        1.6445454165
 DU       -0.1652741088       -0.4333330577        1.3970517994
 DU       -0.8486057482        1.5738861259       -0.8104609452
 DU       -0.5980070851       -1.4781685738        0.4886066662
 DU        0.4241841997        0.5688442893        0.3964689319
 DU        0.1366988452        0.1427204482        0.7663879667
 DU        1.1248394359        0.9201646540       -1.6611937334
 DU        0.1173189808        1.1527504564       -1.1588075185
 DU        1.4774321703       -1.4871059869       -1.2087499510
 DU        0.9759414362       -0.5329052527        0.4578957238
 DU        1.4955469756        1.1406077336        1.2055485999
 DU       -1.3976451049       -1.3925848438       -1.3889881272
 DU       -0.1426697969       -0.6253124534       -1.0112507452
 DU        1.1969514440       -1.5840429524       -0.1919718682
 DU       -0.2448207742        0.3005805382        0.6140855751
 DU        0.7981205486       -0.4434129459       -1.0255083072
 DU        1.6695559432        1.2374511088        1.0036539488
 DU       -0.0522070100       -1.7029579960       -0.6741992601
 DU       -1.6209118658        1.7011526764        0.9440844731
 DU       -0.8986825276        0.4889252596        1.6515182569
 DU        0.3970340599        1.0106060931        0.8774580856
 DU        1.0917331543       -0.1004701332        0.7574684863
 DU        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      0.4100
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  1500 final quenches  1500
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     25 previous minima
CSMinit> Set up guide symmetry for point group C2 order=     2
main> point group order=       2
symmetry operation        1
     1.000000000         0.000000000         0.000000000    
     0.000000000         1.000000000         0.000000000    
     0.000000000         0.000000000         1.000000000    
symmetry operation        2
    -1.000000000         0.000000000         0.000000000    
     0.000000000        -1.000000000         0.000000000    
     0.000000000         0.000000000         1.000000000    
mc> Calculating initial energy
mc> calling initial quench
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -169.5857066        0.1000000000E+11
 Qu          0 E=    -169.585706550833     steps=  211 RMS= 0.53173E-02 Markov E=    -169.585706550833     t=        0.0
 mc> Starting run of   90000000 BH steps
 mc> Temperature will be multiplied by      1.00000000 at every step
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu          1 E=    -169.585625505190     steps=  373 RMS= 0.54254E-02 Markov E=    -169.585706550833     t=        0.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -169.8446090        -169.5857066    
 Qu          2 E=    -169.844608966254     steps=  356 RMS= 0.49389E-02 Markov E=    -169.585625505190     t=        0.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu          3 E=    -168.889309029563     steps=  364 RMS= 0.55389E-02 Markov E=    -169.844608966254     t=        0.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -169.9011988        -169.8446090    
 Qu          4 E=    -169.901198843060     steps=  203 RMS= 0.58784E-02 Markov E=    -169.844608966254     t=        0.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -173.9283873        -169.9011988    
gsaveit> Target hit after               5 quenches            1824 function calls.
gsaveit> Energy=     -173.9283872948 target=     -173.9284264418
 Qu          5 E=    -173.928387294825     steps=  181 RMS= 0.48298E-02 Markov E=    -169.901198843060     t=        0.0
mc> Acceptance ratio for run=     0.00000 Step=     0.47000 Angular step factor=     0.41000 T=     0.15000
mc> target hit, quenches, function calls, time: 1 6 1824         0.0482600000
finalq> Tightly converging the SAVE lowest energy minima found
finalq> 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=   25 RMS force=  0.5417074E-05 time=        0.05
After re-sorting, the lowest found minima are (lowest free energy subtracted if applicable):
Lowest Minimum      1 Energy=     -173.9284266    
finalio> time elapsed               0.05 seconds
finalio> Number of potential calls               1854
