=== DAMMIN53  started at           25-Jan-10     21:30:02
 Computation mode ....................................... : Fast
 Project identificator .................................. : r3Yju9
  Project decsription: gnom_f.out /sy P6 /mo F /an Oblate /lo r3Yju9     
 Random sequence initialized from ....................... : 213002
 GNOM file name ......................................... : gnom_f.out
  ** Information read from the GNOM file **
 Data set title:   Data divided by constant (Conc)                              
         
 Raw data file name:  trap_f.dat                                        
 Maximum diameter of the particle ....................... : 130.0
  Solution at Alpha =  0.499E+01   Rg :  0.363E+02   I(0) :   0.396E+02 
 Radius of gyration read ................................ : 36.30
 Number of GNOM data points ............................. : 525
 Maximum s value [1/angstrom] ........................... : 0.3189
 Number of Shannon channels ............................. : 13.20
 Number of knots in the curve to fit .................... : 26
  *** Warning: constant reduced to avoid oversubtraction
 A constant was subtracted .............................. : 5.826e-2
 Maximum order of harmonics ............................. : 10
 Point symmetry of the particle ......................... : P6
 Sphere  diameter [Angstrom] ............................ : 130.0
 Packing radius of dummy atoms .......................... : 3.200
 Radius of the sphere generated ......................... : 65.00
 Number of dummy atoms .................................. : 5611
 Number of equivalent positions ......................... : 6
 Expected particle anisometry ........................... : Oblate
 Excluded volume per atom ............................... : 185.5
 Radius of 1st coordination sphere ...................... : 9.024
 Minimum number of contacts ............................. : 8
 Maximum number of contacts ............................. : 18
 Looseness penalty weight ............................... : 3.000e-3
 No of non-solvent atoms ................................ : 5611
 Initial DAM looseness .................................. : 3.714e-4
 Disconnectivity penalty weight ......................... : 3.000e-3
 Initial DAM # of graphs ................................ : 1
 Discontiguity   value .................................. : 0.0
 Center of the initial DAM:    0.0000   0.0000   0.0000
 Peripheral penalty weight .............................. : 0.3000
 Peripheral penalty value ............................... : 0.6074
 Looseness fixing threshold ............................. : 5.000e-2
 R-factor  fixing threshold ............................. : 1.500e-2
  ***    The structure was randomized    ***
 No of non-solvent atoms ................................ : 2905
 Randomized DAM looseness ............................... : 5.211e-2
 Randomized DAM # of graphs ............................. : 1
 Discontiguity   value .................................. : 0.0
 Randomized peripheral penalty value .................... : 0.6174
 Anisometry penalty weight .............................. : 0.1000
 Weight: 0=s^2, 1=Emphas.s->0, 2=Log .................... : 1
 *** Porod weight with emphasis at low s ***
 Initial scale factor ................................... : 2.124e-10
 Scale factor fixed (Y=Yes, N=No) ....................... : N
 Initial R^2 factor ..................................... : 0.5428
 Initial R   factor ..................................... : 0.7368
 Initial penalty ........................................ : 0.1854
 Initial fVal ........................................... : 0.7282
 Variation of the target function ....................... : 3.916e-4
 CPU per function call, seconds ......................... : 1.520e-3
 Initial annealing temperature .......................... : 1.175e-3
 Annealing schedule factor .............................. : 0.9000
 # of independent atoms to modify ....................... : 1
 Max # of iterations at each T .......................... : 98192
 Max # of successes at each T ........................... : 9819
 Min # of successes to continue ......................... : 32
 Max # of annealing steps ............................... : 100
  ====  Simulated annealing procedure started  ====
 j:   1 T: 0.117E-02 Suc:  9819 Eva:    15997 CPU:  0.197E+02 SqF: 0.6846
  Rf: 0.58158 Los:0.1276 Dis:0.0771 Per:  0.4327 Sca: 0.502E-09
 j:   2 T: 0.106E-02 Suc:  9819 Eva:    71674 CPU:  0.475E+02 SqF: 0.3018
  Rf: 0.10579 Los:0.2147 Dis:0.2497 Per:  0.2908 Sca: 0.317E-08
 j:   3 T: 0.952E-03 Suc:  9819 Eva:   135320 CPU:  0.764E+02 SqF: 0.2891
  Rf: 0.09125 Los:0.2565 Dis:0.2716 Per:  0.3031 Sca: 0.321E-08
 j:   4 T: 0.857E-03 Suc:  9819 Eva:   198377 CPU:  0.105E+03 SqF: 0.2710
  Rf: 0.09812 Los:0.2686 Dis:0.3365 Per:  0.2835 Sca: 0.383E-08
 j:   5 T: 0.771E-03 Suc:  9819 Eva:   266685 CPU:  0.135E+03 SqF: 0.2515
  Rf: 0.06810 Los:0.2193 Dis:0.2168 Per:  0.2908 Sca: 0.338E-08
 j:   6 T: 0.694E-03 Suc:  9819 Eva:   335189 CPU:  0.165E+03 SqF: 0.2410
  Rf: 0.05915 Los:0.3115 Dis:0.3493 Per:  0.2968 Sca: 0.436E-08
 j:   7 T: 0.624E-03 Suc:  9819 Eva:   405483 CPU:  0.195E+03 SqF: 0.2228
  Rf: 0.05175 Los:0.2268 Dis:0.2668 Per:  0.2851 Sca: 0.362E-08
 j:   8 T: 0.562E-03 Suc:  9819 Eva:   478732 CPU:  0.226E+03 SqF: 0.2108
  Rf: 0.04832 Los:0.2734 Dis:0.2763 Per:  0.2820 Sca: 0.410E-08
 j:   9 T: 0.506E-03 Suc:  9819 Eva:   552387 CPU:  0.257E+03 SqF: 0.1948
  Rf: 0.03106 Los:0.3022 Dis:0.2727 Per:  0.2723 Sca: 0.471E-08
 j:  10 T: 0.455E-03 Suc:  9819 Eva:   632506 CPU:  0.290E+03 SqF: 0.1923
  Rf: 0.04623 Los:0.2416 Dis:0.2039 Per:  0.2883 Sca: 0.378E-08
 j:  11 T: 0.410E-03 Suc:  9819 Eva:   711625 CPU:  0.323E+03 SqF: 0.1796
  Rf: 0.03980 Los:0.2661 Dis:0.2484 Per:  0.2783 Sca: 0.399E-08
 j:  12 T: 0.369E-03 Suc:  9819 Eva:   794371 CPU:  0.357E+03 SqF: 0.1695
  Rf: 0.04717 Los:0.2232 Dis:0.2302 Per:  0.2671 Sca: 0.341E-08
 j:  13 T: 0.332E-03 Suc:  9819 Eva:   876052 CPU:  0.391E+03 SqF: 0.1596
  Rf: 0.03645 Los:0.2235 Dis:0.2939 Per:  0.2666 Sca: 0.468E-08
 j:  14 T: 0.299E-03 Suc:  9819 Eva:   962220 CPU:  0.427E+03 SqF: 0.1527
  Rf: 0.03659 Los:0.2272 Dis:0.2369 Per:  0.2700 Sca: 0.368E-08
 j:  15 T: 0.269E-03 Suc:  9819 Eva:  1051685 CPU:  0.463E+03 SqF: 0.1467
  Rf: 0.03406 Los:0.2284 Dis:0.3007 Per:  0.2736 Sca: 0.421E-08
 j:  16 T: 0.242E-03 Suc:  9819 Eva:  1139546 CPU:  0.499E+03 SqF: 0.1364
  Rf: 0.02603 Los:0.2626 Dis:0.2252 Per:  0.2667 Sca: 0.454E-08
 j:  17 T: 0.218E-03 Suc:  9819 Eva:  1231644 CPU:  0.537E+03 SqF: 0.1328
  Rf: 0.02800 Los:0.2353 Dis:0.2941 Per:  0.2744 Sca: 0.414E-08
 j:  18 T: 0.196E-03 Suc:  9819 Eva:  1325744 CPU:  0.576E+03 SqF: 0.1230
  Rf: 0.02499 Los:0.2323 Dis:0.1919 Per:  0.2644 Sca: 0.429E-08
 j:  19 T: 0.176E-03 Suc:  9717 Eva:  1423936 CPU:  0.616E+03 SqF: 0.1177
  Rf: 0.03009 Los:0.1907 Dis:0.2049 Per:  0.2610 Sca: 0.430E-08
 j:  20 T: 0.159E-03 Suc:  9391 Eva:  1522128 CPU:  0.656E+03 SqF: 0.1131
  Rf: 0.02735 Los:0.1646 Dis:0.1936 Per:  0.2708 Sca: 0.389E-08
 j:  21 T: 0.143E-03 Suc:  9116 Eva:  1620320 CPU:  0.696E+03 SqF: 0.1081
  Rf: 0.02753 Los:0.1891 Dis:0.1788 Per:  0.2696 Sca: 0.335E-08
 j:  22 T: 0.129E-03 Suc:  8567 Eva:  1718512 CPU:  0.736E+03 SqF: 0.1030
  Rf: 0.02648 Los:0.1882 Dis:0.1857 Per:  0.2676 Sca: 0.379E-08
 j:  23 T: 0.116E-03 Suc:  7726 Eva:  1816704 CPU:  0.775E+03 SqF: 0.0973
  Rf: 0.02897 Los:0.1770 Dis:0.0862 Per:  0.2651 Sca: 0.367E-08
 j:  24 T: 0.104E-03 Suc:  7238 Eva:  1914896 CPU:  0.814E+03 SqF: 0.0940
  Rf: 0.02357 Los:0.2022 Dis:0.1344 Per:  0.2735 Sca: 0.416E-08
 j:  25 T: 0.937E-04 Suc:  6752 Eva:  2013088 CPU:  0.855E+03 SqF: 0.0882
  Rf: 0.02481 Los:0.1777 Dis:0.0840 Per:  0.2668 Sca: 0.368E-08
 j:  26 T: 0.843E-04 Suc:  6330 Eva:  2111280 CPU:  0.894E+03 SqF: 0.0846
  Rf: 0.02245 Los:0.1704 Dis:0.1165 Per:  0.2688 Sca: 0.343E-08
 j:  27 T: 0.759E-04 Suc:  6069 Eva:  2209472 CPU:  0.934E+03 SqF: 0.0802
  Rf: 0.02170 Los:0.1611 Dis:0.0506 Per:  0.2744 Sca: 0.369E-08
 j:  28 T: 0.683E-04 Suc:  5217 Eva:  2307664 CPU:  0.974E+03 SqF: 0.0774
  Rf: 0.02215 Los:0.1724 Dis:0.0744 Per:  0.2730 Sca: 0.390E-08
 j:  29 T: 0.615E-04 Suc:  5110 Eva:  2405856 CPU:  0.101E+04 SqF: 0.0729
  Rf: 0.02054 Los:0.1188 Dis:0.0438 Per:  0.2802 Sca: 0.328E-08
 j:  30 T: 0.553E-04 Suc:  4549 Eva:  2504048 CPU:  0.106E+04 SqF: 0.0691
  Rf: 0.02180 Los:0.1254 Dis:0.0146 Per:  0.2748 Sca: 0.360E-08
 j:  31 T: 0.498E-04 Suc:  4188 Eva:  2602240 CPU:  0.110E+04 SqF: 0.0678
  Rf: 0.01823 Los:0.1731 Dis:0.0662 Per:  0.2786 Sca: 0.351E-08
 j:  32 T: 0.448E-04 Suc:  3793 Eva:  2700432 CPU:  0.114E+04 SqF: 0.0629
  Rf: 0.01768 Los:0.1348 Dis:0.0215 Per:  0.2777 Sca: 0.351E-08
 j:  33 T: 0.403E-04 Suc:  3346 Eva:  2798624 CPU:  0.118E+04 SqF: 0.0608
  Rf: 0.02005 Los:0.1504 Dis:0.0166 Per:  0.2713 Sca: 0.366E-08
 j:  34 T: 0.363E-04 Suc:  2952 Eva:  2896816 CPU:  0.122E+04 SqF: 0.0591
  Rf: 0.01922 Los:0.1484 Dis:0.0464 Per:  0.2742 Sca: 0.363E-08
 j:  35 T: 0.327E-04 Suc:  2771 Eva:  2995008 CPU:  0.126E+04 SqF: 0.0553
  Rf: 0.01807 Los:0.1249 Dis:0.0019 Per:  0.2822 Sca: 0.385E-08
 j:  36 T: 0.294E-04 Suc:  2199 Eva:  3093200 CPU:  0.130E+04 SqF: 0.0536
  Rf: 0.01678 Los:0.1327 Dis:0.0323 Per:  0.2788 Sca: 0.347E-08
 j:  37 T: 0.265E-04 Suc:  1967 Eva:  3191392 CPU:  0.134E+04 SqF: 0.0499
  Rf: 0.01552 Los:0.1096 Dis:0.0040 Per:  0.2817 Sca: 0.441E-08
 j:  38 T: 0.238E-04 Suc:  1882 Eva:  3289584 CPU:  0.138E+04 SqF: 0.0495
  Rf: 0.01946 Los:0.1144 Dis:0.0206 Per:  0.2736 Sca: 0.317E-08
 j:  39 T: 0.214E-04 Suc:  1325 Eva:  3387776 CPU:  0.142E+04 SqF: 0.0463
  Rf: 0.01325 Los:0.1315 Dis:0.0018 Per:  0.2865 Sca: 0.379E-08
 j:  40 T: 0.193E-04 Suc:   916 Eva:  3485968 CPU:  0.146E+04 SqF: 0.0444
  Rf: 0.01590 Los:0.1175 Dis:0.0000 Per:  0.2780 Sca: 0.383E-08
 j:  41 T: 0.174E-04 Suc:   740 Eva:  3584160 CPU:  0.150E+04 SqF: 0.0426
  Rf: 0.01613 Los:0.1061 Dis:0.0000 Per:  0.2787 Sca: 0.372E-08
 j:  42 T: 0.156E-04 Suc:   695 Eva:  3682352 CPU:  0.155E+04 SqF: 0.0416
  Rf: 0.01543 Los:0.1199 Dis:0.0018 Per:  0.2834 Sca: 0.376E-08
 j:  43 T: 0.141E-04 Suc:   511 Eva:  3780544 CPU:  0.159E+04 SqF: 0.0400
  Rf: 0.01535 Los:0.1150 Dis:0.0000 Per:  0.2828 Sca: 0.404E-08
 j:  44 T: 0.127E-04 Suc:   533 Eva:  3878736 CPU:  0.163E+04 SqF: 0.0384
  Rf: 0.01350 Los:0.1256 Dis:0.0000 Per:  0.2828 Sca: 0.389E-08
 j:  45 T: 0.114E-04 Suc:   546 Eva:  3976928 CPU:  0.167E+04 SqF: 0.0366
  Rf: 0.01502 Los:0.0989 Dis:0.0000 Per:  0.2819 Sca: 0.338E-08
 j:  46 T: 0.103E-04 Suc:   374 Eva:  4075120 CPU:  0.171E+04 SqF: 0.0350
  Rf: 0.01526 Los:0.0849 Dis:0.0000 Per:  0.2822 Sca: 0.347E-08
 j:  47 T: 0.923E-05 Suc:   352 Eva:  4173312 CPU:  0.175E+04 SqF: 0.0341
  Rf: 0.01419 Los:0.0967 Dis:0.0000 Per:  0.2857 Sca: 0.371E-08
 j:  48 T: 0.831E-05 Suc:   200 Eva:  4271504 CPU:  0.180E+04 SqF: 0.0330
  Rf: 0.01419 Los:0.0942 Dis:0.0000 Per:  0.2857 Sca: 0.371E-08
 j:  49 T: 0.748E-05 Suc:   182 Eva:  4369696 CPU:  0.184E+04 SqF: 0.0318
  Rf: 0.01481 Los:0.0842 Dis:0.0000 Per:  0.2834 Sca: 0.332E-08
 j:  50 T: 0.673E-05 Suc:   100 Eva:  4467888 CPU:  0.188E+04 SqF: 0.0311
  Rf: 0.01388 Los:0.0942 Dis:0.0000 Per:  0.2852 Sca: 0.362E-08
 j:  51 T: 0.606E-05 Suc:    93 Eva:  4566080 CPU:  0.192E+04 SqF: 0.0304
  Rf: 0.01455 Los:0.0916 Dis:0.0000 Per:  0.2832 Sca: 0.353E-08
 j:  52 T: 0.545E-05 Suc:    46 Eva:  4664272 CPU:  0.196E+04 SqF: 0.0296
  Rf: 0.01456 Los:0.0905 Dis:0.0000 Per:  0.2830 Sca: 0.352E-08
 j:  53 T: 0.490E-05 Suc:    51 Eva:  4762464 CPU:  0.200E+04 SqF: 0.0287
  Rf: 0.01418 Los:0.0894 Dis:0.0000 Per:  0.2819 Sca: 0.344E-08
 j:  54 T: 0.441E-05 Suc:    30 Eva:  4860656 CPU:  0.205E+04 SqF: 0.0284
  Rf: 0.01442 Los:0.0925 Dis:0.0000 Per:  0.2829 Sca: 0.354E-08
 
 Final SQRT(Chi) against raw data ....................... : 2.783
 
     ===== DAMMIN53 finished at   25-Jan-10     22:04:31

Fit

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