Starting serial execution
 keywords> Lattice vectors calculated as:
   2.5939999999999999        0.0000000000000000        0.0000000000000000     
   1.5883668984941169E-016   2.5939999999999999        0.0000000000000000     
   1.5883668984941169E-016   4.1714701532611947E-016   2.5939999999999999     
keyword> WARNING - temperature unspecified for NEWRESTART. Default for high T MD is 1000K
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
   8 Stillinger-Weber Si atoms
In run   1 temperature=      0.1300 BH perturbation step range and angular threshold=      0.3700      0.0000 all fixed
Configuration will be reset to quench geometry
Sampling using Boltzmann weights
Periodic boundary conditions, box lengths:       2.5940000      2.5940000      2.5940000
Nocedal LBFGS minimisation
Number of updates before reset in LBFGS=     6
Maximum LBFGS step size=        0.4000000000
Guess for initial diagonal elements in LBFGS=  0.1000    
Sloppy quench tolerance for RMS gradient     0.8000000000E-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:   1000000 steps with temperature scaled by  0.10000000E+01
Maximum allowed energy rise during a minimisation=    0.1000000000E-09
Target energies:       -15.9000000000 
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  20000 steps
mc> Calculating initial energy
mc calling initial quench
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -14.27363723        0.1000000000E+11
 Qu          0 E=    -14.2736372285685     steps=   46 RMS= 0.47027E-02 Markov E=    -14.2736372285685     t=        0.0
 mc> Starting run of    1000000 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=    -14.28011029        -14.27363723    
 Qu          1 E=    -14.2801102901384     steps=   45 RMS= 0.39622E-02 Markov E=    -14.2736372285685     t=        0.0
 Qu          2 E=    -14.2800935011442     steps=   43 RMS= 0.63985E-02 Markov E=    -14.2801102901384     t=        0.0
 Qu          3 E=    -14.2736836382858     steps=   20 RMS= 0.64480E-02 Markov E=    -14.2800935011442     t=        0.0
 Qu          4 E=    -14.2801089020994     steps=   27 RMS= 0.46702E-02 Markov E=    -14.2736836382858     t=        0.0
 Qu          5 E=    -14.2800860481736     steps=   37 RMS= 0.65998E-02 Markov E=    -14.2801089020994     t=        0.0
 Qu          6 E=    -14.2801083862021     steps=   25 RMS= 0.43475E-02 Markov E=    -14.2800860481736     t=        0.0
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench       7  did not converge
gsaveit> putting this minimum into the list at position       3 EREAL,QMIN=    -14.25810345        0.1000000000E+11
 Qu          7 E=    -14.2581034481653     steps=  141 RMS= 0.65032     Markov E=    -14.2801083862021     t=        0.0
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench       8  did not converge
gsaveit> putting this minimum into the list at position       4 EREAL,QMIN=    -14.20361531        0.1000000000E+11
 Qu          8 E=    -14.2036153121005     steps=  153 RMS= 0.44046     Markov E=    -14.2581034481653     t=        0.0
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
gsaveit> putting this minimum into the list at position       3 EREAL,QMIN=    -14.26279680        -14.25810345    
 Qu          9 E=    -14.2627968003464     steps=   89 RMS= 0.78896E-02 Markov E=    -14.2036153121005     t=        0.0
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      10  did not converge
gsaveit> putting this minimum into the list at position       6 EREAL,QMIN=    -14.12797254        0.1000000000E+11
 Qu         10 E=    -14.1279725419091     steps=  115 RMS= 0.62404     Markov E=    -14.2627968003464     t=        0.0
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      11  did not converge
gsaveit> putting this minimum into the list at position       7 EREAL,QMIN=    -13.95624432        0.1000000000E+11
 Qu         11 E=    -13.9562443191066     steps=  138 RMS= 0.48287     Markov E=    -14.2627968003464     t=        0.0
gsaveit> putting this minimum into the list at position       8 EREAL,QMIN=    -13.92301925        0.1000000000E+11
 Qu         12 E=    -13.9230192539626     steps=   50 RMS= 0.65060E-02 Markov E=    -14.2627968003464     t=        0.0
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      13  did not converge
 Qu         13 E=    -14.2628950941134     steps=  183 RMS= 0.69736     Markov E=    -14.2627968003464     t=        0.0
 Qu         14 E=    -14.2738726148294     steps=   56 RMS= 0.70820E-02 Markov E=    -14.2628950941134     t=        0.0
 Qu         15 E=    -14.2738815083146     steps=   45 RMS= 0.53614E-02 Markov E=    -14.2738726148294     t=        0.0
 Qu         16 E=    -14.2800663029375     steps=   28 RMS= 0.67070E-02 Markov E=    -14.2738815083146     t=        0.0
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      17  did not converge
gsaveit> putting this minimum into the list at position       9 EREAL,QMIN=    -13.75879862        0.1000000000E+11
 Qu         17 E=    -13.7587986150879     steps=  125 RMS= 0.27414     Markov E=    -14.2800663029375     t=        0.0
 Qu         18 E=    -14.2800620889902     steps=   44 RMS= 0.61913E-02 Markov E=    -14.2800663029375     t=        0.0
 Qu         19 E=    -14.2801140728302     steps=   29 RMS= 0.44080E-02 Markov E=    -14.2800620889902     t=        0.0
 Qu         20 E=    -14.2740350890448     steps=   32 RMS= 0.67540E-02 Markov E=    -14.2801140728302     t=        0.1
 Qu         21 E=    -14.2801178612991     steps=   52 RMS= 0.40220E-02 Markov E=    -14.2740350890448     t=        0.1
 Qu         22 E=    -14.2736508933229     steps=   18 RMS= 0.46302E-02 Markov E=    -14.2801178612991     t=        0.1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 Qu         23 E=    -14.2628711381845     steps=  116 RMS= 0.76053E-02 Markov E=    -14.2736508933229     t=        0.1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      24  did not converge
gsaveit> putting this minimum into the list at position       5 EREAL,QMIN=    -14.25440774        -14.20361531    
 Qu         24 E=    -14.2544077384345     steps=  145 RMS= 0.61145     Markov E=    -14.2628711381845     t=        0.1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      25  did not converge
 Qu         25 E=    -14.2627447126490     steps=  165 RMS= 0.68975     Markov E=    -14.2544077384345     t=        0.1
 Qu         26 E=    -14.2799685475811     steps=   30 RMS= 0.70911E-02 Markov E=    -14.2627447126490     t=        0.1
 Qu         27 E=    -14.2799357515944     steps=   33 RMS= 0.72989E-02 Markov E=    -14.2799685475811     t=        0.1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 Qu         28 E=    -14.2801107537627     steps=  162 RMS= 0.67770E-02 Markov E=    -14.2799357515944     t=        0.1
 Qu         29 E=    -14.2801046383663     steps=  138 RMS= 0.46782E-02 Markov E=    -14.2801107537627     t=        0.1
 Qu         30 E=    -14.2800905857871     steps=   17 RMS= 0.47590E-02 Markov E=    -14.2801046383663     t=        0.1
 Qu         31 E=    -14.2801093616226     steps=   27 RMS= 0.43990E-02 Markov E=    -14.2800905857871     t=        0.1
 Qu         32 E=    -13.9228109000499     steps=   65 RMS= 0.44478E-02 Markov E=    -14.2801093616226     t=        0.1
 Qu         33 E=    -14.2799697221081     steps=   22 RMS= 0.64290E-02 Markov E=    -14.2801093616226     t=        0.1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      34  did not converge
 Qu         34 E=    -14.2628809517908     steps=  181 RMS= 0.69913     Markov E=    -14.2799697221081     t=        0.1
 Qu         35 E=    -14.2800890307868     steps=   44 RMS= 0.68840E-02 Markov E=    -14.2628809517908     t=        0.1
 Qu         36 E=    -14.2800979128333     steps=   56 RMS= 0.55432E-02 Markov E=    -14.2800890307868     t=        0.1
 Qu         37 E=    -14.2735451317178     steps=   35 RMS= 0.70004E-02 Markov E=    -14.2800979128333     t=        0.1
 Qu         38 E=    -14.2799976640511     steps=   23 RMS= 0.57047E-02 Markov E=    -14.2800979128333     t=        0.1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      39  did not converge
gsaveit> putting this minimum into the list at position       8 EREAL,QMIN=    -13.99011629        -13.95624432    
 Qu         39 E=    -13.9901162939427     steps=  118 RMS= 0.19009     Markov E=    -14.2799976640511     t=        0.1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 Qu         40 E=    -14.2736081867644     steps=   89 RMS= 0.70154E-02 Markov E=    -13.9901162939427     t=        0.1
 Qu         41 E=    -14.2736315571114     steps=   25 RMS= 0.49434E-02 Markov E=    -14.2736081867644     t=        0.1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      42  did not converge
gsaveit> putting this minimum into the list at position       7 EREAL,QMIN=    -14.19584234        -14.12797254    
 Qu         42 E=    -14.1958423431244     steps=  138 RMS= 0.20264     Markov E=    -14.2736315571114     t=        0.1
 Qu         43 E=    -13.7479990049504     steps=   28 RMS= 0.71338E-02 Markov E=    -14.2736315571114     t=        0.1
 Qu         44 E=    -14.2800956725534     steps=   36 RMS= 0.45773E-02 Markov E=    -14.2736315571114     t=        0.1
 Qu         45 E=    -14.2735953085007     steps=   29 RMS= 0.56396E-02 Markov E=    -14.2800956725534     t=        0.1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      46  did not converge
 Qu         46 E=    -13.4050335039417     steps=   59 RMS= 0.31319     Markov E=    -14.2735953085007     t=        0.1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      47  did not converge
 Qu         47 E=    -13.5888725196549     steps=   47 RMS= 0.42471     Markov E=    -14.2735953085007     t=        0.1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      48  did not converge
 Qu         48 E=    -13.7934398289566     steps=   64 RMS= 0.25506     Markov E=    -14.2735953085007     t=        0.1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 Qu         49 E=    -14.2628101311824     steps=   64 RMS= 0.79135E-02 Markov E=    -14.2735953085007     t=        0.1
 Qu         50 E=    -14.2799006857030     steps=   26 RMS= 0.70964E-02 Markov E=    -14.2628101311824     t=        0.1
Acceptance ratio for previous     50 steps=  0.6400  FAC=  1.0500
 Qu         51 E=    -14.2801204461812     steps=   18 RMS= 0.23259E-02 Markov E=    -14.2799006857030     t=        0.1
 Qu         52 E=    -14.2800956309667     steps=   22 RMS= 0.59039E-02 Markov E=    -14.2801204461812     t=        0.1
 Qu         53 E=    -13.6109327688740     steps=   21 RMS= 0.63878E-02 Markov E=    -14.2800956309667     t=        0.1
 Qu         54 E=    -14.2800784101635     steps=   27 RMS= 0.52875E-02 Markov E=    -14.2800956309667     t=        0.1
 Qu         55 E=    -14.2736699177363     steps=   26 RMS= 0.45976E-02 Markov E=    -14.2800784101635     t=        0.1
 Qu         56 E=    -14.2800331987901     steps=   48 RMS= 0.74172E-02 Markov E=    -14.2736699177363     t=        0.1
 Qu         57 E=    -14.2735183459573     steps=   37 RMS= 0.77564E-02 Markov E=    -14.2800331987901     t=        0.1
 Qu         58 E=    -14.2797953915579     steps=   21 RMS= 0.69125E-02 Markov E=    -14.2800331987901     t=        0.1
 Qu         59 E=    -14.2800854434502     steps=   44 RMS= 0.51527E-02 Markov E=    -14.2797953915579     t=        0.1
 Qu         60 E=    -13.8857284268030     steps=   27 RMS= 0.76934E-02 Markov E=    -14.2800854434502     t=        0.1
 Qu         61 E=    -14.2737791116808     steps=   24 RMS= 0.58371E-02 Markov E=    -14.2800854434502     t=        0.1
 Qu         62 E=    -14.2799666194490     steps=   32 RMS= 0.74210E-02 Markov E=    -14.2737791116808     t=        0.1
 Qu         63 E=    -14.2736884494610     steps=   42 RMS= 0.71370E-02 Markov E=    -14.2799666194490     t=        0.1
 Qu         64 E=    -14.2801043143236     steps=   26 RMS= 0.36460E-02 Markov E=    -14.2736884494610     t=        0.1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      65  did not converge
 Qu         65 E=    -13.5524521843503     steps=  160 RMS= 0.28918     Markov E=    -14.2801043143236     t=        0.1
gsaveit> putting this minimum into the list at position      10 EREAL,QMIN=    -13.97538428        -13.95624432    
 Qu         66 E=    -13.9753842782155     steps=   33 RMS= 0.40118E-02 Markov E=    -14.2801043143236     t=        0.1
 Qu         67 E=    -14.2736089577054     steps=   18 RMS= 0.69980E-02 Markov E=    -14.2801043143236     t=        0.1
 Qu         68 E=    -14.2799217531966     steps=   24 RMS= 0.79891E-02 Markov E=    -14.2736089577054     t=        0.1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      69  did not converge
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -14.44660368        -14.28012045    
 Qu         69 E=    -14.4466036840364     steps=  149 RMS=  1.2407     Markov E=    -14.2799217531966     t=        0.1
 Qu         70 E=    -13.7087323526021     steps=   24 RMS= 0.57084E-02 Markov E=    -14.4466036840364     t=        0.1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      71  did not converge
gsaveit> putting this minimum into the list at position       2 EREAL,QMIN=    -14.36641660        -14.28012045    
 Qu         71 E=    -14.3664166027241     steps=  190 RMS=  1.0965     Markov E=    -14.4466036840364     t=        0.1
 Qu         72 E=    -13.9230437598307     steps=   36 RMS= 0.40671E-02 Markov E=    -14.4466036840364     t=        0.1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      73  did not converge
gsaveit> putting this minimum into the list at position       3 EREAL,QMIN=    -14.29605346        -14.28012045    
 Qu         73 E=    -14.2960534613512     steps=  124 RMS=  1.1326     Markov E=    -14.4466036840364     t=        0.2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      74  did not converge
gsaveit> putting this minimum into the list at position       2 EREAL,QMIN=    -14.44155269        -14.36641660    
 Qu         74 E=    -14.4415526881073     steps=  120 RMS=  1.1589     Markov E=    -14.4466036840364     t=        0.2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      75  did not converge
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -14.45517889        -14.44660368    
 Qu         75 E=    -14.4551788854231     steps=  128 RMS=  1.0295     Markov E=    -14.4415526881073     t=        0.2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      76  did not converge
gsaveit> putting this minimum into the list at position       4 EREAL,QMIN=    -14.39761982        -14.36641660    
 Qu         76 E=    -14.3976198153154     steps=  165 RMS=  1.0698     Markov E=    -14.4551788854231     t=        0.2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      77  did not converge
 Qu         77 E=    -14.2589715556652     steps=  134 RMS=  1.0178     Markov E=    -14.4551788854231     t=        0.2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      78  did not converge
 Qu         78 E=    -14.2977066080472     steps=  193 RMS= 0.84858     Markov E=    -14.2589715556652     t=        0.2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      79  did not converge
 Qu         79 E=    -14.1944539778113     steps=  163 RMS= 0.26534     Markov E=    -14.2977066080472     t=        0.2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      80  did not converge
 Qu         80 E=    -14.1196678810244     steps=  203 RMS= 0.12548     Markov E=    -14.2977066080472     t=        0.2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      81  did not converge
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -14.46720484        -14.45517889    
 Qu         81 E=    -14.4672048387716     steps=  122 RMS=  1.2466     Markov E=    -14.2977066080472     t=        0.2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      82  did not converge
 Qu         82 E=    -13.8982445781411     steps=  183 RMS= 0.61003     Markov E=    -14.4672048387716     t=        0.2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      83  did not converge
gsaveit> putting this minimum into the list at position       3 EREAL,QMIN=    -14.45009977        -14.44660368    
 Qu         83 E=    -14.4500997737868     steps=  211 RMS=  1.0892     Markov E=    -14.4672048387716     t=        0.2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      84  did not converge
gsaveit> putting this minimum into the list at position       6 EREAL,QMIN=    -14.41554137        -14.39761982    
 Qu         84 E=    -14.4155413726131     steps=  147 RMS=  1.0587     Markov E=    -14.4500997737868     t=        0.2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      85  did not converge
 Qu         85 E=    -13.2208912923153     steps=   58 RMS= 0.37736     Markov E=    -14.4155413726131     t=        0.2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      86  did not converge
 Qu         86 E=    -14.4526080236647     steps=  196 RMS= 0.95930     Markov E=    -14.4155413726131     t=        0.2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      87  did not converge
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -14.49034357        -14.46720484    
 Qu         87 E=    -14.4903435719654     steps=  189 RMS=  1.2410     Markov E=    -14.4526080236647     t=        0.2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      88  did not converge
gsaveit> putting this minimum into the list at position       2 EREAL,QMIN=    -14.47047373        -14.46720484    
 Qu         88 E=    -14.4704737346479     steps=  157 RMS= 0.97872     Markov E=    -14.4903435719654     t=        0.2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      89  did not converge
 Qu         89 E=    -13.4294591486286     steps=  245 RMS= 0.57906     Markov E=    -14.4704737346479     t=        0.3
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      90  did not converge
gsaveit> putting this minimum into the list at position      10 EREAL,QMIN=    -14.39319343        -14.36641660    
 Qu         90 E=    -14.3931934332882     steps=  215 RMS=  1.1611     Markov E=    -14.4704737346479     t=        0.3
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      91  did not converge
 Qu         91 E=    -14.2249451028655     steps=  133 RMS=  1.2461     Markov E=    -14.3931934332882     t=        0.3
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      92  did not converge
 Qu         92 E=    -13.9987416339975     steps=  138 RMS=  1.1095     Markov E=    -14.2249451028655     t=        0.3
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      93  did not converge
 Qu         93 E=    -14.0837866022432     steps=  167 RMS= 0.78886     Markov E=    -14.2249451028655     t=        0.3
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      94  did not converge
gsaveit> putting this minimum into the list at position       4 EREAL,QMIN=    -14.46197361        -14.45517889    
 Qu         94 E=    -14.4619736115082     steps=  171 RMS=  1.1469     Markov E=    -14.2249451028655     t=        0.3
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      95  did not converge
 Qu         95 E=    -14.4612360253863     steps=  142 RMS=  1.3241     Markov E=    -14.4619736115082     t=        0.3
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      96  did not converge
 Qu         96 E=    -14.3194083800594     steps=  138 RMS=  1.3154     Markov E=    -14.4612360253863     t=        0.3
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      97  did not converge
 Qu         97 E=    -14.2415674154512     steps=  134 RMS=  1.1606     Markov E=    -14.4612360253863     t=        0.3
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      98  did not converge
 Qu         98 E=    -14.1913513968412     steps=  182 RMS=  1.1110     Markov E=    -14.4612360253863     t=        0.3
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench      99  did not converge
 Qu         99 E=    -14.2841319084553     steps=  161 RMS=  1.2013     Markov E=    -14.4612360253863     t=        0.3
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     100  did not converge
 Qu        100 E=    -14.3534097223230     steps=  134 RMS=  1.0055     Markov E=    -14.2841319084553     t=        0.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     101  did not converge
 Qu        101 E=    -13.8874143432372     steps=  166 RMS= 0.57120     Markov E=    -14.3534097223230     t=        0.3
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     102  did not converge
 Qu        102 E=    -14.3208103443005     steps=  163 RMS= 0.82799     Markov E=    -14.3534097223230     t=        0.3
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 Qu        103 E=    -13.9230384609116     steps=   99 RMS= 0.54055E-02 Markov E=    -14.3208103443005     t=        0.3
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     104  did not converge
 Qu        104 E=    -14.3357409449967     steps=  141 RMS=  1.0908     Markov E=    -14.3208103443005     t=        0.4
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     105  did not converge
 Qu        105 E=    -14.1947257291221     steps=  130 RMS=  1.1330     Markov E=    -14.3357409449967     t=        0.4
 Qu        106 E=    -13.9229602220249     steps=  138 RMS= 0.47958E-02 Markov E=    -14.3357409449967     t=        0.4
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     107  did not converge
gsaveit> putting this minimum into the list at position       9 EREAL,QMIN=    -14.42823278        -14.41554137    
 Qu        107 E=    -14.4282327790226     steps=  169 RMS=  1.0832     Markov E=    -14.3357409449967     t=        0.4
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 Qu        108 E=    -13.8252490768781     steps=  127 RMS= 0.62955E-02 Markov E=    -14.4282327790226     t=        0.4
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     109  did not converge
gsaveit> putting this minimum into the list at position       2 EREAL,QMIN=    -14.47408639        -14.47047373    
 Qu        109 E=    -14.4740863857463     steps=  259 RMS=  1.1897     Markov E=    -14.4282327790226     t=        0.4
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     110  did not converge
 Qu        110 E=    -14.3958424393480     steps=  156 RMS=  1.2901     Markov E=    -14.4740863857463     t=        0.4
 Qu        111 E=    -13.7506803242677     steps=   55 RMS= 0.66865E-02 Markov E=    -14.3958424393480     t=        0.4
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     112  did not converge
 Qu        112 E=    -14.4065186706894     steps=  156 RMS=  1.3222     Markov E=    -14.3958424393480     t=        0.4
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     113  did not converge
 Qu        113 E=    -14.2219932048104     steps=  132 RMS=  1.0553     Markov E=    -14.4065186706894     t=        0.4
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     114  did not converge
 Qu        114 E=    -14.1960683337303     steps=  198 RMS=  1.2218     Markov E=    -14.4065186706894     t=        0.4
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     115  did not converge
 Qu        115 E=    -14.3678292148121     steps=  148 RMS=  1.1474     Markov E=    -14.4065186706894     t=        0.4
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     116  did not converge
 Qu        116 E=    -14.2785739722364     steps=  110 RMS= 0.97916     Markov E=    -14.3678292148121     t=        0.4
 Qu        117 E=    -13.8962637680876     steps=   47 RMS= 0.77922E-02 Markov E=    -14.2785739722364     t=        0.4
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     118  did not converge
 Qu        118 E=    -13.9560403612017     steps=  154 RMS= 0.43093     Markov E=    -14.2785739722364     t=        0.4
 Qu        119 E=    -14.0694484675741     steps=   38 RMS= 0.69761E-02 Markov E=    -14.2785739722364     t=        0.4
 Qu        120 E=    -14.2735865453155     steps=   24 RMS= 0.64175E-02 Markov E=    -14.2785739722364     t=        0.4
 Qu        121 E=    -14.2737301848041     steps=   54 RMS= 0.76981E-02 Markov E=    -14.2735865453155     t=        0.4
 Qu        122 E=    -14.2800788672627     steps=   22 RMS= 0.47041E-02 Markov E=    -14.2737301848041     t=        0.4
 Qu        123 E=    -13.8855011097418     steps=   26 RMS= 0.65144E-02 Markov E=    -14.2800788672627     t=        0.4
 Qu        124 E=    -14.2801037270422     steps=   34 RMS= 0.60826E-02 Markov E=    -14.2800788672627     t=        0.4
 Qu        125 E=    -14.1224183500324     steps=   44 RMS= 0.57311E-02 Markov E=    -14.2801037270422     t=        0.4
 Qu        126 E=    -14.2800068437323     steps=   29 RMS= 0.77022E-02 Markov E=    -14.2801037270422     t=        0.4
 Qu        127 E=    -14.2801065897624     steps=   44 RMS= 0.47743E-02 Markov E=    -14.2800068437323     t=        0.4
 Qu        128 E=    -14.2800491066325     steps=   34 RMS= 0.53348E-02 Markov E=    -14.2801065897624     t=        0.4
 Qu        129 E=    -14.2801117928463     steps=   30 RMS= 0.36214E-02 Markov E=    -14.2800491066325     t=        0.4
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     130  did not converge
 Qu        130 E=    -13.5451449917218     steps=  180 RMS= 0.59566     Markov E=    -14.2801117928463     t=        0.4
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     131  did not converge
 Qu        131 E=    -13.8893378552796     steps=  121 RMS= 0.15428     Markov E=    -14.2801117928463     t=        0.4
 Qu        132 E=    -14.2737269146993     steps=   29 RMS= 0.57179E-02 Markov E=    -14.2801117928463     t=        0.4
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     133  did not converge
 Qu        133 E=    -14.1730043605329     steps=  146 RMS= 0.73181     Markov E=    -14.2801117928463     t=        0.5
 Qu        134 E=    -13.8922406739567     steps=   26 RMS= 0.45502E-02 Markov E=    -14.2801117928463     t=        0.5
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     135  did not converge
 Qu        135 E=    -14.0478804018409     steps=  112 RMS= 0.21345     Markov E=    -14.2801117928463     t=        0.5
 Qu        136 E=    -14.2737319319009     steps=   17 RMS= 0.53054E-02 Markov E=    -14.2801117928463     t=        0.5
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     137  did not converge
 Qu        137 E=    -14.2341869545099     steps=  195 RMS= 0.51450     Markov E=    -14.2737319319009     t=        0.5
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     138  did not converge
 Qu        138 E=    -14.2609139293424     steps=  170 RMS= 0.68164     Markov E=    -14.2341869545099     t=        0.5
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     139  did not converge
 Qu        139 E=    -13.9563438736762     steps=  164 RMS= 0.47285     Markov E=    -14.2609139293424     t=        0.5
 Qu        140 E=    -14.2801126577968     steps=   40 RMS= 0.41890E-02 Markov E=    -14.2609139293424     t=        0.5
 Qu        141 E=    -14.2797846359632     steps=   23 RMS= 0.66057E-02 Markov E=    -14.2801126577968     t=        0.5
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     142  did not converge
 Qu        142 E=    -14.2516661441195     steps=  178 RMS= 0.65959     Markov E=    -14.2797846359632     t=        0.5
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     143  did not converge
 Qu        143 E=    -14.2299126133309     steps=  173 RMS= 0.50758     Markov E=    -14.2516661441195     t=        0.5
 Qu        144 E=    -14.2801111410091     steps=   96 RMS= 0.44298E-02 Markov E=    -14.2299126133309     t=        0.5
 Qu        145 E=    -14.2800316532136     steps=   41 RMS= 0.76763E-02 Markov E=    -14.2801111410091     t=        0.5
 Qu        146 E=    -14.2800398098101     steps=   23 RMS= 0.73251E-02 Markov E=    -14.2800316532136     t=        0.5
 Qu        147 E=    -14.2801206264640     steps=   25 RMS= 0.27810E-02 Markov E=    -14.2800398098101     t=        0.5
 Qu        148 E=    -14.2800982326121     steps=   20 RMS= 0.54444E-02 Markov E=    -14.2801206264640     t=        0.5
 Qu        149 E=    -14.2800391031135     steps=   57 RMS= 0.57285E-02 Markov E=    -14.2800982326121     t=        0.5
 Qu        150 E=    -13.5320317766685     steps=   18 RMS= 0.27023E-02 Markov E=    -14.2800391031135     t=        0.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     151  did not converge
 Qu        151 E=    -14.0574724994892     steps=  135 RMS= 0.25952     Markov E=    -14.2800391031135     t=        0.5
 Qu        152 E=    -14.2800094117007     steps=   15 RMS= 0.65781E-02 Markov E=    -14.2800391031135     t=        0.5
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     153  did not converge
 Qu        153 E=    -14.2537056393066     steps=  124 RMS= 0.72679     Markov E=    -14.2800094117007     t=        0.5
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     154  did not converge
 Qu        154 E=    -13.9542901513437     steps=  174 RMS= 0.46573     Markov E=    -14.2537056393066     t=        0.5
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     155  did not converge
 Qu        155 E=    -13.6412478157752     steps=  176 RMS= 0.85874     Markov E=    -14.2537056393066     t=        0.5
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     156  did not converge
 Qu        156 E=    -14.1737626773681     steps=  145 RMS= 0.22591     Markov E=    -14.2537056393066     t=        0.5
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     157  did not converge
 Qu        157 E=    -13.9534830173402     steps=  196 RMS= 0.43430     Markov E=    -14.2537056393066     t=        0.6
 Qu        158 E=    -14.2799163043174     steps=   27 RMS= 0.73587E-02 Markov E=    -14.2537056393066     t=        0.6
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     159  did not converge
 Qu        159 E=    -14.2628835480318     steps=  213 RMS= 0.70132     Markov E=    -14.2799163043174     t=        0.6
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     160  did not converge
 Qu        160 E=    -14.0081378819603     steps=  199 RMS= 0.65765     Markov E=    -14.2628835480318     t=        0.6
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     161  did not converge
 Qu        161 E=    -13.9839697532238     steps=  137 RMS= 0.11122     Markov E=    -14.2628835480318     t=        0.6
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     162  did not converge
 Qu        162 E=    -14.1910713853924     steps=  137 RMS= 0.61769     Markov E=    -14.2628835480318     t=        0.6
 Qu        163 E=    -14.2740591120026     steps=   50 RMS= 0.63396E-02 Markov E=    -14.2628835480318     t=        0.6
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
 Qu        164 E=    -14.2628106276615     steps=  136 RMS= 0.79554E-02 Markov E=    -14.2740591120026     t=        0.6
 Qu        165 E=    -14.2736588915881     steps=   39 RMS= 0.54728E-02 Markov E=    -14.2628106276615     t=        0.6
 Qu        166 E=    -13.9568635033239     steps=   41 RMS= 0.50850E-02 Markov E=    -14.2736588915881     t=        0.6
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
 Qu        167 E=    -14.2628753998203     steps=   85 RMS= 0.78826E-02 Markov E=    -14.2736588915881     t=        0.6
 Qu        168 E=    -14.2800777246282     steps=   31 RMS= 0.48309E-02 Markov E=    -14.2628753998203     t=        0.6
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     169  did not converge
 Qu        169 E=    -14.1093622135896     steps=  171 RMS= 0.55343     Markov E=    -14.2800777246282     t=        0.6
 Qu        170 E=    -13.8856781620306     steps=   23 RMS= 0.72197E-02 Markov E=    -14.2800777246282     t=        0.6
 Qu        171 E=    -14.2800757788745     steps=   36 RMS= 0.55710E-02 Markov E=    -14.2800777246282     t=        0.6
 Qu        172 E=    -14.2736390155583     steps=   25 RMS= 0.56358E-02 Markov E=    -14.2800757788745     t=        0.6
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Quench     173  did not converge
 Qu        173 E=    -14.2624933456598     steps=  191 RMS= 0.70204     Markov E=    -14.2736390155583     t=        0.6
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -15.99987168        -14.49034357    
gsaveit> Target hit after             174 quenches           92608 function calls.
gsaveit> Energy=      -15.9998716782 target=      -15.9000000000
 Qu        174 E=    -15.9998716782005     steps=   47 RMS= 0.61323E-02 Markov E=    -14.2624933456598     t=        0.6
Acceptance ratio for run=     0.41333 Step=     0.37000 Angular step factor=     0.00000 T=     0.13000
1 175 92608         0.6164400000
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=    -15.99990035     steps=    6 RMS force=  0.8991507E-05 time=        0.62
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Final Quench      2  did not converge
Final Quench      2 energy=    -14.49119793     steps=   88 RMS force=   1.228782     time=        0.62
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Final Quench      3  did not converge
Final Quench      3 energy=    -14.47670099     steps=   81 RMS force=   1.164120     time=        0.62
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Final Quench      4  did not converge
Final Quench      4 energy=    -14.47043140     steps=   95 RMS force=  0.9785484     time=        0.63
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Final Quench      5  did not converge
Final Quench      5 energy=    -14.46746965     steps=   68 RMS force=   1.245236     time=        0.63
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Final Quench      6  did not converge
Final Quench      6 energy=    -14.46254600     steps=   64 RMS force=   1.145059     time=        0.63
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Final Quench      7  did not converge
Final Quench      7 energy=    -14.46695135     steps=   96 RMS force=  0.9991758     time=        0.64
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Final Quench      8  did not converge
Final Quench      8 energy=    -14.45067780     steps=   56 RMS force=   1.087895     time=        0.64
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Final Quench      9  did not converge
Final Quench      9 energy=    -14.44943881     steps=   66 RMS force=   1.265152     time=        0.64
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   1
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   2
in mylbfgs LBFGS step cannot find a lower energy, NFAIL=                   3
Too many failures - giving up 
quench> WARNING - Final Quench     10  did not converge
Final Quench     10 energy=    -14.44693703     steps=  102 RMS force=   1.143736     time=        0.65
After re-sorting, the lowest found minima are (lowest free energy subtracted if applicable):
Lowest Minimum      1 Energy=     -15.99990035    
Lowest Minimum      2 Energy=     -14.49119793    
Lowest Minimum      3 Energy=     -14.47670099    
Lowest Minimum      4 Energy=     -14.47043140    
Lowest Minimum      5 Energy=     -14.46746965    
Lowest Minimum      6 Energy=     -14.46695135    
Lowest Minimum      7 Energy=     -14.46254600    
Lowest Minimum      8 Energy=     -14.45067780    
Lowest Minimum      9 Energy=     -14.44943881    
Lowest Minimum     10 Energy=     -14.44693703    
time elapsed                0.6 seconds
Number of potential calls              98761
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
