1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 4P5_iter33_3_i3.inp
5 Output file : 4P5_iter33_3_i3.out_GB000
7 Sidechain potential file :
8 /users/bartek/UNRESPACK/unres/PARAM/sc_GB_opt.4P5_iter33_3r
9 SCp potential file : /users/bartek/UNRESPACK/unres/PARAM/scp.parm
10 Electrostatic potential file :
11 /users/bartek/UNRESPACK/unres/PARAM/electr_631Gdp.parm
12 Cumulant coefficient file :
13 /users/bartek/UNRESPACK/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
14 Torsional parameter file :
15 /users/bartek/UNRESPACK/unres/PARAM/torsion_631Gdp.parm
16 Double torsional parameter file :
17 /users/bartek/UNRESPACK/unres/PARAM/torsion_double_631Gdp.parm
18 SCCOR parameter file : /users/bartek/UNRESPACK/unres/PARAM/rotcorr_AM1.parm
19 Bond & inertia constant file : /users/bartek/UNRESPACK/unres/PARAM/bond.parm
20 Bending parameter file :
21 /users/bartek/UNRESPACK/unres/PARAM/thetaml.5parm
22 Rotamer parameter file :
23 /users/bartek/UNRESPACK/unres/PARAM/scgauss.parm
25 /users/bartek/UNRESPACK/unres/PARAM/patterns.cart
26 --------------------------------------------------------------------------------
27 ********************************************************************************
28 United-residue force field calculation - parallel job.
29 ********************************************************************************
30 ### LAST MODIFIED 11/03/09 1:19PM by czarek
31 ++++ Compile info ++++
32 Version CSA and DFA only
34 Potential is GB , exponents are 6 12
36 Disulfide bridge parameters:
37 S-S bridge energy: -5.50
38 d0cm: 3.78 akcm: 15.10
39 akth: 11.00 akct: 12.00
40 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
41 MPI: node= 0 iseed= -540860
42 ran_num 0.987791340545235
48 Time limit (min): 960.0
50 Library routine used to diagonalize matrices.
52 ********************************************************************************
53 Options in energy minimization:
54 ********************************************************************************
55 MaxMin: 2000 MaxFun: 5000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04
57 Energy-term weights (unscaled):
59 WSCC= 1.000000 (SC-SC)
61 WELEC= 0.068330 (p-p electr)
62 WVDWPP= 0.068330 (p-p VDW)
63 WBOND= 1.000000 (stretching)
64 WANG= 4.155260 (bending)
65 WSCLOC= 0.167610 (SC local)
66 WTOR= 2.995460 (torsional)
67 WTORD= 2.897200 (double torsional)
68 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
69 WEL_LOC= 1.600720 (multi-body 3-rd order)
70 WCORR4= 1.989890 (multi-body 4th order)
71 WCORR5= 0.000000 (multi-body 5th order)
72 WCORR6= 0.000000 (multi-body 6th order)
73 WSCCOR= 0.000000 (back-scloc correlation)
74 WTURN3= 2.363510 (turns, 3rd order)
75 WTURN4= 1.340510 (turns, 4th order)
76 WTURN6= 0.000000 (turns, 6th order)
77 WDFA_D= 0.000000 (DFA, distance)
78 WDFA_T= 0.000000 (DFA, torsional)
79 WDFA_N= 0.000000 (DFA, number of neighbor)
80 WDFA_B= 0.000000 (DFA, beta formation)
82 Hydrogen-bonding correlation between contact pairs of peptide groups
84 Scaling factor of 1,4 SC-p interactions: 0.400
85 General scaling factor of SC-p interactions: 1.000
87 Energy-term weights (scaled):
89 WSCC= 1.000000 (SC-SC)
91 WELEC= 0.068330 (p-p electr)
92 WVDWPP= 0.068330 (p-p VDW)
93 WBOND= 1.000000 (stretching)
94 WANG= 4.155260 (bending)
95 WSCLOC= 0.167610 (SC local)
96 WTOR= 2.995460 (torsional)
97 WTORD= 2.897200 (double torsional)
98 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
99 WEL_LOC= 1.600720 (multi-body 3-rd order)
100 WCORR4= 1.989890 (multi-body 4th order)
101 WCORR5= 0.000000 (multi-body 5th order)
102 WCORR6= 0.000000 (multi-body 6th order)
103 WSCCOR= 0.000000 (back-scloc correlatkion)
104 WTURN3= 2.363510 (turns, 3rd order)
105 WTURN4= 1.340510 (turns, 4th order)
106 WTURN6= 0.000000 (turns, 6th order)
107 WDFA_D= 0.000000 (DFA, distance)
108 WDFA_T= 0.000000 (DFA, torsional)
109 WDFA_N= 0.000000 (DFA, number of neighbor)
110 WDFA_B= 0.000000 (DFA, beta formation)
111 Reference temperature for weights calculation: 300.000000000000
112 Parameters of the SS-bond potential:
113 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
114 11.0000000000000 AKCT 12.0000000000000
115 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
117 EBR -5.50000000000000
182 Boundaries in phi angle sampling:
246 NZ_START= 2 NZ_END= 62
248 Initial geometry will be read in.
250 Geometry of the virtual chain.
251 Res d Theta Gamma Dsc Alpha Beta
252 D 1 0.000 0.000 0.000 0.000 0.000 0.000
253 MET 2 3.800 0.000 0.000 2.142 135.999 -74.803
254 THR 3 3.800 91.570 0.000 1.393 133.104 -91.424
255 PRO 4 3.800 124.508 61.170 1.345 104.717 -73.296
256 ALA 5 3.800 116.919 -82.902 0.743 143.127 -103.303
257 VAL 6 3.800 129.538 -131.284 1.410 144.616 -73.967
258 THR 7 3.800 128.270 -117.230 1.393 164.167 -16.435
259 THR 8 3.800 129.861 -160.556 1.393 162.313 -157.203
260 TYR 9 3.800 127.240 -135.783 2.484 149.081 19.203
261 LYS 10 3.800 126.590 -161.342 2.541 144.944 -76.921
262 LEU 11 3.800 93.429 -165.432 1.939 165.739 -116.423
263 VAL 12 3.800 115.466 24.737 1.410 172.426 -66.891
264 ILE 13 3.800 123.912 -149.742 1.776 167.059 -137.389
265 ASN 14 3.800 124.685 -118.419 1.684 164.065 -28.212
266 GLY 15 3.800 102.087 -164.286 0.000 0.000 0.000
267 LYS 16 3.800 93.523 -66.101 2.541 106.167 59.833
268 THR 17 3.800 93.497 -15.837 1.393 146.152 -86.836
269 LEU 18 3.800 125.759 86.926 1.939 164.418 175.446
270 LYS 19 3.800 124.123 -121.841 2.541 154.767 -92.371
271 GLY 20 3.800 130.655 -168.363 0.000 161.058 -12.310
272 GLU 21 3.800 126.527 -86.311 2.254 115.868 19.357
273 THR 22 3.800 117.622 -11.873 1.393 165.599 -26.635
274 THR 23 3.800 136.236 -160.992 1.393 132.822 -68.171
275 THR 24 3.800 112.055 -163.158 1.393 139.859 -144.295
276 LYS 25 3.800 132.987 -165.824 2.541 173.081 -97.633
277 ALA 26 3.800 119.049 -131.449 0.743 129.668 -77.865
278 VAL 27 3.800 90.884 -102.615 1.410 144.717 -80.933
279 ASP 28 3.800 91.032 47.824 1.709 141.020 -137.633
280 ALA 29 3.800 89.739 42.136 0.743 123.912 -74.811
281 GLU 30 3.800 90.134 51.261 2.254 131.452 -51.164
282 THR 31 3.800 90.044 47.127 1.393 139.488 -107.323
283 ALA 32 3.800 91.507 40.697 0.743 129.052 -75.962
284 GLU 33 3.800 90.475 42.620 2.254 162.689 -47.566
285 LYS 34 3.800 89.964 43.714 2.541 132.829 -49.922
286 ALA 35 3.800 90.066 44.297 0.743 127.557 -75.306
287 PHE 36 3.800 90.317 42.241 2.299 139.948 -112.928
288 LYS 37 3.800 91.211 44.211 2.541 136.325 123.303
289 GLN 38 3.800 90.627 43.540 2.240 133.245 -89.876
290 TYR 39 3.800 90.758 56.556 2.484 118.276 -87.172
291 ALA 40 3.800 91.409 48.667 0.743 126.254 -74.229
292 ASN 41 3.800 91.273 96.156 1.684 134.411 -152.799
293 ASP 42 3.800 94.328 49.173 1.709 157.787 2.045
294 ASN 43 3.800 91.133 112.022 1.684 156.109 -43.847
295 GLY 44 3.800 90.209 -30.271 0.000 156.261 -44.286
296 VAL 45 3.800 92.874 -55.776 1.410 168.959 -31.691
297 ASP 46 3.800 126.749 11.970 1.709 133.092 -4.334
298 GLY 47 3.800 92.066 -126.908 0.000 163.297 -150.308
299 VAL 48 3.800 118.172 -47.432 1.410 92.099 -89.681
300 TRP 49 3.800 123.019 -37.151 2.605 147.321 -111.309
301 THR 50 3.800 127.273 -177.991 1.393 176.436 -50.443
302 TYR 51 3.800 126.761 -176.098 2.484 149.116 -177.494
303 ASP 52 3.800 130.572 -168.020 1.709 146.192 34.373
304 ASP 53 3.800 120.799 -165.692 1.709 145.714 -114.958
305 ALA 54 3.800 94.675 -171.787 0.743 129.697 -75.260
306 THR 55 3.800 90.448 101.760 1.393 138.736 -72.619
307 LYS 56 3.800 90.633 -13.778 2.541 152.443 -135.330
308 THR 57 3.800 101.517 -75.102 1.393 161.984 2.164
309 PHE 58 3.800 127.486 -176.743 2.299 167.433 -177.513
310 THR 59 3.800 133.537 -164.346 1.393 159.066 0.241
311 VAL 60 3.800 123.025 -172.263 1.410 165.047 54.495
312 THR 61 3.800 114.568 -176.032 1.393 136.560 -152.152
313 GLU 62 3.800 127.833 -159.268 2.254 140.673 -152.187
314 D 63 3.800 118.450 -109.755 0.000 0.000 0.000
317 ********************************************************************************
318 Processor 0: end reading molecular data.
319 ********************************************************************************
322 Energy evaluation or minimization calculation.
324 Conformations will be energy-minimized.
325 ********************************************************************************
327 Time for energy evaluation 0.000000000000000E+000
329 Virtual-chain energies:
331 EVDW= -3.389056E+02 WEIGHT= 1.000000D+00 (SC-SC)
332 EVDW2= 3.326819E+02 WEIGHT= 2.736840D+00 (SC-p)
333 EES= -5.626033E+02 WEIGHT= 6.833000D-02 (p-p)
334 EVDWPP= 4.007955E+02 WEIGHT= 6.833000D-02 (p-p VDW)
335 ESTR= 1.602682E-26 WEIGHT= 1.000000D+00 (stretching)
336 EBE= -9.901605E+01 WEIGHT= 4.155260D+00 (bending)
337 ESC= 1.194488E+02 WEIGHT= 1.676100D-01 (SC local)
338 ETORS= 4.913693E+01 WEIGHT= 2.995460D+00 (torsional)
339 ETORSD= -2.098770E+00 WEIGHT= 2.897200D+00 (double torsional)
340 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
341 ECORR4= -4.302297E+02 WEIGHT= 1.989890D+00 (multi-body)
342 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
343 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
344 EELLO= -2.310421E+02 WEIGHT= 1.600720D+00 (electrostatic-local)
345 ETURN3= 7.158778E+01 WEIGHT= 2.363510D+00 (turns, 3rd order)
346 ETURN4= -1.289992E+00 WEIGHT= 1.340510D+00 (turns, 4th order)
347 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
348 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
349 EDIHC= 0.000000E+00 (dihedral angle constraints)
350 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
351 UCONST= 0.000000E+00 (Constraint energy)
352 EDFAD= 6.953188-310 (DFA distance energy)
353 EDFAT= 3.152759-317 (DFA torsion energy)
354 EDFAN= 6.422853-323 (DFA NCa energy)
355 EDFAB= 3.800000E+00 (DFA Beta energy)
356 ETOT= -7.482485E+02 (total)
358 nondefault values....
360 rdfcmx.... v(25) = 0.2000000D+01
361 afctol.... v(31) = 0.1000000D-01
362 rfctol.... v(32) = 0.1000000D-03
363 xftol..... v(34) = 0.1387779D-16
364 lmax0..... v(35) = 0.1000000D+00
368 1 0.106762D+01 0.100D+00
369 2 -0.144691D+01 0.100D+00
370 3 -0.229134D+01 0.100D+00
371 4 -0.204605D+01 0.100D+00
372 5 -0.280223D+01 0.100D+00
373 6 -0.236986D+01 0.100D+00
374 7 -0.281595D+01 0.100D+00
375 8 -0.288733D+01 0.100D+00
376 9 0.431735D+00 0.100D+00
377 10 -0.261349D+01 0.100D+00
378 11 -0.206680D+01 0.100D+00
379 12 -0.286732D+01 0.100D+00
380 13 -0.115367D+01 0.100D+00
381 14 -0.276406D+00 0.100D+00
382 15 0.151714D+01 0.100D+00
383 16 -0.212653D+01 0.100D+00
384 17 -0.293849D+01 0.100D+00
385 18 -0.150641D+01 0.100D+00
386 19 -0.207223D+00 0.100D+00
387 20 -0.280984D+01 0.100D+00
388 21 -0.284764D+01 0.100D+00
389 22 -0.289417D+01 0.100D+00
390 23 -0.229422D+01 0.100D+00
391 24 -0.179096D+01 0.100D+00
392 25 0.834678D+00 0.100D+00
393 26 0.735405D+00 0.100D+00
394 27 0.894668D+00 0.100D+00
395 28 0.822513D+00 0.100D+00
396 29 0.710300D+00 0.100D+00
397 30 0.743868D+00 0.100D+00
398 31 0.762955D+00 0.100D+00
399 32 0.773130D+00 0.100D+00
400 33 0.737250D+00 0.100D+00
401 34 0.771628D+00 0.100D+00
402 35 0.759918D+00 0.100D+00
403 36 0.987083D+00 0.100D+00
404 37 0.849396D+00 0.100D+00
405 38 0.167824D+01 0.100D+00
406 39 0.858224D+00 0.100D+00
407 40 0.195514D+01 0.100D+00
408 41 -0.528329D+00 0.100D+00
409 42 -0.973468D+00 0.100D+00
410 43 0.208923D+00 0.100D+00
411 44 -0.221497D+01 0.100D+00
412 45 -0.827850D+00 0.100D+00
413 46 -0.648404D+00 0.100D+00
414 47 -0.310653D+01 0.100D+00
415 48 -0.307349D+01 0.100D+00
416 49 -0.293250D+01 0.100D+00
417 50 -0.289187D+01 0.100D+00
418 51 -0.299826D+01 0.100D+00
419 52 0.177604D+01 0.100D+00
420 53 -0.240470D+00 0.100D+00
421 54 -0.131078D+01 0.100D+00
422 55 -0.308475D+01 0.100D+00
423 56 -0.286838D+01 0.100D+00
424 57 -0.300655D+01 0.100D+00
425 58 -0.307234D+01 0.100D+00
426 59 -0.277974D+01 0.100D+00
427 60 -0.191558D+01 0.100D+00
428 61 0.159820D+01 0.100D+00
429 62 0.217308D+01 0.100D+00
430 63 0.204062D+01 0.100D+00
431 64 0.226087D+01 0.100D+00
432 65 0.223874D+01 0.100D+00
433 66 0.226650D+01 0.100D+00
434 67 0.222075D+01 0.100D+00
435 68 0.220942D+01 0.100D+00
436 69 0.163065D+01 0.100D+00
437 70 0.201526D+01 0.100D+00
438 71 0.216267D+01 0.100D+00
439 72 0.217616D+01 0.100D+00
440 73 0.178176D+01 0.100D+00
441 74 0.163228D+01 0.100D+00
442 75 0.163183D+01 0.100D+00
443 76 0.219490D+01 0.100D+00
444 77 0.216636D+01 0.100D+00
445 78 0.228036D+01 0.100D+00
446 79 0.220831D+01 0.100D+00
447 80 0.205290D+01 0.100D+00
448 81 0.237777D+01 0.100D+00
449 82 0.195573D+01 0.100D+00
450 83 0.232105D+01 0.100D+00
451 84 0.207779D+01 0.100D+00
452 85 0.158623D+01 0.100D+00
453 86 0.158881D+01 0.100D+00
454 87 0.156624D+01 0.100D+00
455 88 0.157313D+01 0.100D+00
456 89 0.157157D+01 0.100D+00
457 90 0.159711D+01 0.100D+00
458 91 0.157909D+01 0.100D+00
459 92 0.157017D+01 0.100D+00
460 93 0.157195D+01 0.100D+00
461 94 0.157633D+01 0.100D+00
462 95 0.159193D+01 0.100D+00
463 96 0.158174D+01 0.100D+00
464 97 0.158402D+01 0.100D+00
465 98 0.159538D+01 0.100D+00
466 99 0.159301D+01 0.100D+00
467 100 0.164633D+01 0.100D+00
468 101 0.159058D+01 0.100D+00
469 102 0.157444D+01 0.100D+00
470 103 0.162096D+01 0.100D+00
471 104 0.221218D+01 0.100D+00
472 105 0.160686D+01 0.100D+00
473 106 0.206250D+01 0.100D+00
474 107 0.214709D+01 0.100D+00
475 108 0.222134D+01 0.100D+00
476 109 0.221240D+01 0.100D+00
477 110 0.227892D+01 0.100D+00
478 111 0.210835D+01 0.100D+00
479 112 0.165240D+01 0.100D+00
480 113 0.157862D+01 0.100D+00
481 114 0.158184D+01 0.100D+00
482 115 0.177180D+01 0.100D+00
483 116 0.222505D+01 0.100D+00
484 117 0.233065D+01 0.100D+00
485 118 0.214720D+01 0.100D+00
486 119 0.199958D+01 0.100D+00
487 120 0.223110D+01 0.100D+00
488 121 0.206735D+01 0.100D+00
489 122 0.237362D+01 0.100D+00
490 123 0.232310D+01 0.100D+00
491 124 0.182766D+01 0.100D+00
492 125 0.249803D+01 0.100D+00
493 126 0.252402D+01 0.100D+00
494 127 0.286526D+01 0.100D+00
495 128 0.283289D+01 0.100D+00
496 129 0.260195D+01 0.100D+00
497 130 0.252974D+01 0.100D+00
498 131 0.289269D+01 0.100D+00
499 132 0.300940D+01 0.100D+00
500 133 0.291573D+01 0.100D+00
501 134 0.286348D+01 0.100D+00
502 135 0.185297D+01 0.100D+00
503 136 0.255083D+01 0.100D+00
504 137 0.286964D+01 0.100D+00
505 138 0.270119D+01 0.100D+00
506 139 0.202228D+01 0.100D+00
507 140 0.289025D+01 0.100D+00
508 141 0.231818D+01 0.100D+00
509 142 0.244100D+01 0.100D+00
510 143 0.302083D+01 0.100D+00
511 144 0.226314D+01 0.100D+00
512 145 0.252578D+01 0.100D+00
513 146 0.246127D+01 0.100D+00
514 147 0.216267D+01 0.100D+00
515 148 0.229427D+01 0.100D+00
516 149 0.243453D+01 0.100D+00
517 150 0.225239D+01 0.100D+00
518 151 0.283946D+01 0.100D+00
519 152 0.231830D+01 0.100D+00
520 153 0.222629D+01 0.100D+00
521 154 0.244255D+01 0.100D+00
522 155 0.237932D+01 0.100D+00
523 156 0.232556D+01 0.100D+00
524 157 0.206431D+01 0.100D+00
525 158 0.220354D+01 0.100D+00
526 159 0.234591D+01 0.100D+00
527 160 0.275390D+01 0.100D+00
528 161 0.272462D+01 0.100D+00
529 162 0.294889D+01 0.100D+00
530 163 0.232289D+01 0.100D+00
531 164 0.160744D+01 0.100D+00
532 165 0.257123D+01 0.100D+00
533 166 0.307939D+01 0.100D+00
534 167 0.260257D+01 0.100D+00
535 168 0.255153D+01 0.100D+00
536 169 0.254319D+01 0.100D+00
537 170 0.226363D+01 0.100D+00
538 171 0.242140D+01 0.100D+00
539 172 0.266064D+01 0.100D+00
540 173 0.282716D+01 0.100D+00
541 174 0.292225D+01 0.100D+00
542 175 0.277622D+01 0.100D+00
543 176 0.288062D+01 0.100D+00
544 177 0.238341D+01 0.100D+00
545 178 0.245520D+01 0.100D+00
546 179 -0.130556D+01 0.100D+00
547 180 -0.159566D+01 0.100D+00
548 181 -0.127925D+01 0.100D+00
549 182 -0.180298D+01 0.100D+00
550 183 -0.129096D+01 0.100D+00
551 184 -0.286838D+00 0.100D+00
552 185 -0.274371D+01 0.100D+00
553 186 0.335152D+00 0.100D+00
554 187 -0.134252D+01 0.100D+00
555 188 -0.203196D+01 0.100D+00
556 189 -0.116748D+01 0.100D+00
557 190 -0.239789D+01 0.100D+00
558 191 -0.492391D+00 0.100D+00
559 192 0.104428D+01 0.100D+00
560 193 -0.151558D+01 0.100D+00
561 194 0.306211D+01 0.100D+00
562 195 -0.161218D+01 0.100D+00
563 196 0.337845D+00 0.100D+00
564 197 -0.464861D+00 0.100D+00
565 198 -0.118981D+01 0.100D+00
566 199 -0.251842D+01 0.100D+00
567 200 -0.170402D+01 0.100D+00
568 201 -0.135900D+01 0.100D+00
569 202 -0.141255D+01 0.100D+00
570 203 -0.240214D+01 0.100D+00
571 204 -0.130571D+01 0.100D+00
572 205 -0.892982D+00 0.100D+00
573 206 -0.187315D+01 0.100D+00
574 207 -0.132578D+01 0.100D+00
575 208 -0.830187D+00 0.100D+00
576 209 -0.871295D+00 0.100D+00
577 210 -0.131433D+01 0.100D+00
578 211 -0.197096D+01 0.100D+00
579 212 0.215204D+01 0.100D+00
580 213 -0.156863D+01 0.100D+00
581 214 -0.152144D+01 0.100D+00
582 215 -0.129555D+01 0.100D+00
583 216 -0.266684D+01 0.100D+00
584 217 0.356833D-01 0.100D+00
585 218 -0.765275D+00 0.100D+00
586 219 -0.553109D+00 0.100D+00
587 220 -0.756373D-01 0.100D+00
588 221 -0.156523D+01 0.100D+00
589 222 -0.194270D+01 0.100D+00
590 223 -0.880389D+00 0.100D+00
591 224 -0.309785D+01 0.100D+00
592 225 0.599915D+00 0.100D+00
593 226 -0.200640D+01 0.100D+00
594 227 -0.131353D+01 0.100D+00
595 228 -0.126745D+01 0.100D+00
596 229 -0.236195D+01 0.100D+00
597 230 0.377777D-01 0.100D+00
598 231 -0.309818D+01 0.100D+00
599 232 0.421497D-02 0.100D+00
600 233 0.951121D+00 0.100D+00
601 234 -0.265555D+01 0.100D+00
602 235 -0.265616D+01 0.100D+00
604 it nf f reldf preldf reldx stppar d*step npreldf
607 2 8 -0.748D+03 0.33D-06 0.55D-06 0.2D-05 0.3D+01 0.3D-05 0.90D+01
608 4 10 -0.748D+03 0.31D-06 0.38D-06 0.2D-05 0.2D+01 0.3D-05 0.25D+01
609 6 12 -0.748D+03 0.14D-06 0.19D-06 0.2D-05 0.2D+01 0.3D-05 0.13D+01
610 8 14 -0.748D+03 0.13D-06 0.16D-06 0.2D-05 0.2D+01 0.3D-05 0.10D+01
611 10 16 -0.748D+03 0.11D-06 0.21D-06 0.3D-05 0.2D+01 0.3D-05 0.99D+00
612 12 18 -0.748D+03 0.11D-06 0.13D-06 0.3D-05 0.2D+01 0.3D-05 0.66D+00
613 14 20 -0.748D+03 0.94D-07 0.15D-06 0.3D-05 0.2D+01 0.3D-05 0.87D+00
614 16 22 -0.748D+03 0.91D-07 0.12D-06 0.3D-05 0.2D+01 0.3D-05 0.71D+00
615 18 24 -0.748D+03 0.98D-07 0.13D-06 0.3D-05 0.2D+01 0.3D-05 0.79D+00
616 20 26 -0.748D+03 0.95D-07 0.11D-06 0.4D-05 0.2D+01 0.3D-05 0.51D+00
617 22 28 -0.748D+03 0.10D-06 0.11D-06 0.4D-05 0.2D+01 0.3D-05 0.39D+00
618 24 30 -0.748D+03 0.20D-06 0.24D-06 0.8D-05 0.2D+01 0.6D-05 0.12D+01
619 26 32 -0.748D+03 0.19D-06 0.29D-06 0.7D-05 0.2D+01 0.6D-05 0.69D+00
620 28 34 -0.748D+03 0.18D-06 0.25D-06 0.8D-05 0.2D+01 0.6D-05 0.54D+00
621 30 36 -0.748D+03 0.18D-06 0.27D-06 0.8D-05 0.2D+01 0.6D-05 0.75D+00
622 32 38 -0.748D+03 0.22D-06 0.26D-06 0.8D-05 0.2D+01 0.6D-05 0.59D+00
623 34 40 -0.748D+03 0.33D-06 0.40D-06 0.2D-04 0.2D+01 0.1D-04 0.43D+00
624 36 42 -0.748D+03 0.33D-06 0.41D-06 0.2D-04 0.2D+01 0.1D-04 0.59D+00
625 38 44 -0.748D+03 0.35D-06 0.46D-06 0.2D-04 0.2D+01 0.1D-04 0.62D+00
626 40 46 -0.748D+03 0.35D-06 0.55D-06 0.2D-04 0.2D+01 0.1D-04 0.48D+00
627 42 48 -0.748D+03 0.41D-06 0.57D-06 0.2D-04 0.2D+01 0.1D-04 0.47D+00
628 44 50 -0.748D+03 0.28D-06 0.42D-06 0.2D-04 0.2D+01 0.1D-04 0.35D+00
629 46 52 -0.748D+03 0.36D-06 0.47D-06 0.2D-04 0.2D+01 0.1D-04 0.38D+00
630 48 54 -0.748D+03 0.34D-06 0.44D-06 0.2D-04 0.2D+01 0.1D-04 0.57D+00
631 50 58 -0.748D+03 0.14D-05 0.18D-05 0.7D-04 0.2D+01 0.5D-04 0.98D+00
632 52 60 -0.748D+03 0.97D-06 0.28D-05 0.3D-04 0.2D+01 0.3D-04 0.75D+00
633 54 62 -0.748D+03 0.77D-06 0.12D-05 0.3D-04 0.2D+01 0.3D-04 0.54D+00
634 56 64 -0.748D+03 0.44D-06 0.80D-06 0.3D-04 0.2D+01 0.3D-04 0.83D+00
635 58 66 -0.748D+03 0.81D-06 0.10D-05 0.4D-04 0.2D+01 0.3D-04 0.55D+00
636 60 71 -0.748D+03 0.41D-05 0.68D-05 0.3D-03 0.2D+01 0.2D-03 0.12D+01
637 62 73 -0.748D+03 0.38D-05 0.11D-04 0.3D-03 0.2D+01 0.2D-03 0.11D+01
638 64 78 -0.748D+03 0.27D-05 0.30D-05 0.1D-04 0.2D+01 0.1D-04 0.90D+00
639 66 80 -0.748D+03 0.92D-06 0.11D-05 0.3D-04 0.2D+01 0.2D-04 0.73D+00
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641 70 90 -0.748D+03 0.32D-06 0.40D-06 0.5D-05 0.2D+01 0.4D-05 0.70D+00
642 72 92 -0.748D+03 0.24D-06 0.26D-06 0.1D-04 0.2D+01 0.9D-05 0.79D+00
643 74 100 -0.748D+03 0.17D-05 0.92D-05 0.3D-03 0.2D+01 0.2D-03 0.72D+00
644 76 103 -0.748D+03 0.35D-05 0.10D-04 0.5D-04 0.2D+01 0.9D-04 0.63D+00
645 78 107 -0.748D+03 0.20D-05 0.27D-05 0.3D-05 0.2D+01 0.6D-05 0.11D+01
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647 82 111 -0.748D+03 0.47D-06 0.51D-06 0.2D-04 0.2D+01 0.1D-04 0.61D+00
648 84 115 -0.748D+03 0.25D-05 0.36D-05 0.3D-03 0.2D+01 0.2D-03 0.26D+00
649 86 118 -0.748D+03 0.97D-06 0.35D-05 0.1D-03 0.2D+01 0.1D-03 0.21D+00
650 88 120 -0.748D+03 0.12D-05 0.42D-05 0.1D-03 0.2D+01 0.1D-03 0.42D+00
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652 92 124 -0.748D+03 0.17D-05 0.32D-05 0.7D-04 0.2D+01 0.5D-04 0.19D+00
653 94 126 -0.748D+03 0.73D-06 0.99D-06 0.7D-04 0.2D+01 0.5D-04 0.14D+00
654 96 128 -0.748D+03 0.55D-06 0.92D-06 0.7D-04 0.2D+01 0.5D-04 0.16D+00
655 98 130 -0.748D+03 0.76D-06 0.96D-06 0.7D-04 0.2D+01 0.5D-04 0.12D+00
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657 102 134 -0.748D+03 0.64D-06 0.80D-06 0.7D-04 0.2D+01 0.5D-04 0.98D-01
658 104 136 -0.748D+03 0.53D-06 0.86D-06 0.7D-04 0.2D+01 0.5D-04 0.18D+00
659 106 139 -0.748D+03 0.93D-06 0.12D-05 0.1D-03 0.2D+01 0.1D-03 0.71D-01
660 108 141 -0.748D+03 0.11D-05 0.20D-05 0.1D-03 0.2D+01 0.1D-03 0.25D+00
661 110 143 -0.748D+03 0.12D-05 0.17D-05 0.1D-03 0.2D+01 0.1D-03 0.93D-01
662 112 149 -0.748D+03 0.51D-06 0.91D-06 0.1D-05 0.3D+01 0.4D-05 0.14D+00
663 114 151 -0.748D+03 0.26D-06 0.30D-06 0.3D-05 0.2D+01 0.4D-05 0.14D+00
664 116 153 -0.748D+03 0.16D-06 0.18D-06 0.9D-05 0.2D+01 0.7D-05 0.12D+00
665 118 158 -0.748D+03 0.17D-05 0.25D-05 0.4D-03 0.2D+01 0.2D-03 0.42D-01
666 120 160 -0.748D+03 0.17D-05 0.53D-05 0.3D-03 0.2D+01 0.2D-03 0.92D-01
667 122 165 -0.748D+03 0.74D-06 0.14D-05 0.2D-05 0.4D+01 0.5D-05 0.12D+00
668 124 167 -0.748D+03 0.43D-06 0.51D-06 0.4D-05 0.2D+01 0.5D-05 0.17D+00
669 126 169 -0.748D+03 0.47D-06 0.52D-06 0.2D-04 0.2D+01 0.2D-04 0.15D+00
670 128 171 -0.748D+03 0.10D-05 0.13D-05 0.1D-03 0.2D+01 0.7D-04 0.63D-01
671 130 174 -0.748D+03 0.35D-06 0.18D-05 0.9D-04 0.2D+01 0.7D-04 0.71D-01
672 132 176 -0.748D+03 0.19D-05 0.30D-05 0.8D-04 0.2D+01 0.7D-04 0.70D-01
673 134 181 -0.748D+03 0.11D-06 0.19D-06 0.1D-05 0.6D+01 0.3D-05 0.39D-01
674 136 183 -0.748D+03 0.12D-06 0.12D-06 0.3D-05 0.2D+01 0.3D-05 0.49D-01
675 138 185 -0.748D+03 0.15D-06 0.16D-06 0.1D-04 0.2D+01 0.1D-04 0.41D-01
676 140 189 -0.748D+03 0.61D-06 0.92D-06 0.1D-03 0.2D+01 0.9D-04 0.48D-01
677 142 191 -0.748D+03 0.71D-06 0.12D-05 0.1D-03 0.2D+01 0.9D-04 0.32D-01
678 144 195 -0.748D+03 0.16D-07 0.81D-07 0.8D-06 0.2D+01 0.2D-05 0.40D-01
679 146 197 -0.748D+03 0.71D-07 0.77D-07 0.4D-05 0.2D+01 0.4D-05 0.51D-01
680 148 202 -0.748D+03 0.82D-06 0.13D-05 0.2D-03 0.2D+01 0.1D-03 0.43D-01
681 150 204 -0.748D+03 0.77D-06 0.14D-05 0.2D-03 0.2D+01 0.1D-03 0.40D-01
682 152 206 -0.748D+03 0.10D-05 0.14D-05 0.1D-03 0.2D+01 0.1D-03 0.30D-01
683 154 212 -0.748D+03 0.49D-07 0.65D-07 0.5D-06 0.3D+01 0.1D-05 0.57D-01
684 156 214 -0.748D+03 0.61D-07 0.65D-07 0.3D-05 0.2D+01 0.3D-05 0.50D-01
685 158 216 -0.748D+03 0.12D-06 0.13D-06 0.1D-04 0.2D+01 0.1D-04 0.36D-01
686 160 220 -0.748D+03 0.41D-06 0.77D-06 0.1D-03 0.2D+01 0.8D-04 0.16D-01
687 162 222 -0.748D+03 0.27D-06 0.12D-05 0.6D-04 0.2D+01 0.8D-04 0.17D-01
688 164 227 -0.748D+03 0.30D-07 0.91D-07 0.7D-06 0.2D+01 0.2D-05 0.34D-01
689 166 229 -0.748D+03 0.65D-07 0.70D-07 0.4D-05 0.2D+01 0.4D-05 0.31D-01
690 168 234 -0.748D+03 0.64D-06 0.11D-05 0.1D-03 0.2D+01 0.1D-03 0.22D-01
691 170 236 -0.748D+03 0.93D-06 0.17D-05 0.2D-03 0.2D+01 0.1D-03 0.34D-01
692 172 238 -0.748D+03 0.27D-06 0.11D-05 0.1D-03 0.2D+01 0.1D-03 0.18D-01
693 174 240 -0.748D+03 0.12D-06 0.17D-05 0.4D-04 0.2D+01 0.6D-04 0.19D-01
694 176 242 -0.748D+03 0.26D-06 0.40D-06 0.2D-04 0.2D+01 0.3D-04 0.15D-01
695 178 244 -0.748D+03 0.20D-06 0.31D-06 0.3D-04 0.2D+01 0.3D-04 0.97D-02
696 180 246 -0.748D+03 0.17D-06 0.22D-06 0.3D-04 0.2D+01 0.3D-04 0.85D-02
697 182 248 -0.748D+03 0.30D-06 0.44D-06 0.7D-04 0.2D+01 0.6D-04 0.74D-02
698 184 250 -0.748D+03 0.29D-06 0.45D-06 0.5D-04 0.2D+01 0.6D-04 0.94D-02
699 186 252 -0.748D+03 0.17D-06 0.60D-06 0.6D-04 0.2D+01 0.6D-04 0.64D-02
700 188 254 -0.748D+03 0.16D-06 0.53D-06 0.4D-04 0.2D+01 0.6D-04 0.12D-01
701 190 256 -0.748D+03 0.39D-06 0.56D-06 0.3D-04 0.2D+01 0.3D-04 0.81D-02
702 192 258 -0.748D+03 0.21D-06 0.32D-06 0.6D-04 0.2D+01 0.6D-04 0.42D-02
703 194 264 -0.748D+03 0.32D-07 0.61D-07 0.6D-06 0.9D+01 0.1D-05 0.14D-01
704 196 266 -0.748D+03 0.40D-07 0.41D-07 0.2D-05 0.2D+01 0.2D-05 0.17D-01
705 198 268 -0.748D+03 0.77D-07 0.83D-07 0.1D-04 0.2D+01 0.9D-05 0.13D-01
706 200 273 -0.748D+03 0.93D-07 0.10D-05 0.2D-03 0.2D+01 0.1D-03 0.18D-01
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708 204 277 -0.748D+03 0.19D-06 0.42D-06 0.8D-04 0.2D+01 0.7D-04 0.11D-01
709 206 279 -0.748D+03 0.21D-06 0.52D-06 0.6D-04 0.2D+01 0.7D-04 0.51D-02
710 208 283 -0.748D+03 0.32D-07 0.10D-06 0.2D-05 0.8D+01 0.2D-05 0.70D-02
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712 212 287 -0.748D+03 0.55D-07 0.61D-07 0.1D-04 0.2D+01 0.9D-05 0.55D-02
713 214 291 -0.748D+03 0.19D-06 0.39D-06 0.8D-04 0.2D+01 0.8D-04 0.61D-02
714 216 293 -0.748D+03 0.14D-06 0.56D-06 0.6D-04 0.2D+01 0.8D-04 0.45D-02
715 218 296 -0.748D+03 0.21D-06 0.31D-06 0.3D-04 0.2D+01 0.3D-04 0.49D-02
716 220 302 -0.748D+03 0.13D-07 0.33D-07 0.6D-06 0.4D+01 0.1D-05 0.21D-02
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718 224 306 -0.748D+03 0.34D-07 0.36D-07 0.9D-05 0.2D+01 0.8D-05 0.23D-02
719 226 311 -0.748D+03 0.95D-07 0.20D-06 0.5D-04 0.2D+01 0.5D-04 0.46D-02
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721 230 320 -0.748D+03 0.29D-07 0.31D-07 0.2D-05 0.2D+01 0.3D-05 0.25D-02
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724 236 328 -0.748D+03 0.23D-07 0.29D-07 0.8D-06 0.2D+01 0.2D-05 0.16D-02
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727 242 336 -0.748D+03 0.13D-06 0.17D-06 0.6D-04 0.2D+01 0.5D-04 0.41D-02
728 244 338 -0.748D+03 0.10D-06 0.23D-06 0.4D-04 0.2D+01 0.5D-04 0.17D-02
729 246 342 -0.748D+03 0.17D-07 0.33D-07 0.5D-06 0.2D+02 0.1D-05 0.32D-02
730 248 344 -0.748D+03 0.14D-07 0.17D-07 0.7D-06 0.2D+01 0.1D-05 0.35D-02
731 250 346 -0.748D+03 0.14D-07 0.14D-07 0.2D-05 0.2D+01 0.2D-05 0.32D-02
732 252 348 -0.748D+03 0.28D-07 0.31D-07 0.8D-05 0.2D+01 0.8D-05 0.21D-02
733 254 351 -0.748D+03 0.77D-07 0.11D-06 0.2D-04 0.2D+01 0.3D-04 0.14D-02
734 256 355 -0.748D+03 0.15D-08 0.61D-07 0.6D-06 0.6D+01 0.1D-05 0.30D-02
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736 260 360 -0.748D+03 0.15D-07 0.15D-07 0.2D-05 0.2D+01 0.2D-05 0.41D-02
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765 318 444 -0.748D+03 0.42D-07 0.57D-07 0.2D-04 0.2D+01 0.2D-04 0.39D-03
766 320 446 -0.748D+03 0.37D-07 0.56D-07 0.2D-04 0.2D+01 0.2D-04 0.38D-03
767 322 448 -0.748D+03 0.30D-07 0.49D-07 0.2D-04 0.2D+01 0.2D-04 0.30D-03
768 324 450 -0.748D+03 0.42D-07 0.71D-07 0.2D-04 0.2D+01 0.2D-04 0.64D-03
769 326 452 -0.748D+03 0.22D-07 0.39D-07 0.2D-04 0.2D+01 0.2D-04 0.31D-03
770 328 454 -0.748D+03 0.25D-07 0.58D-07 0.2D-04 0.2D+01 0.2D-04 0.41D-03
771 330 457 -0.748D+03 0.25D-08 0.43D-07 0.1D-04 0.2D+01 0.2D-04 0.29D-03
772 332 459 -0.748D+03 0.33D-07 0.40D-07 0.7D-05 0.2D+01 0.1D-04 0.45D-03
773 334 461 -0.748D+03 0.22D-07 0.29D-07 0.2D-04 0.2D+01 0.2D-04 0.15D-03
774 336 464 -0.748D+03 0.41D-08 0.33D-07 0.1D-04 0.2D+01 0.2D-04 0.36D-03
775 338 466 -0.748D+03 0.34D-07 0.46D-07 0.1D-04 0.2D+01 0.2D-04 0.28D-03
776 340 468 -0.748D+03 0.68D-08 0.32D-07 0.2D-04 0.2D+01 0.2D-04 0.18D-03
777 342 470 -0.748D+03 0.19D-07 0.29D-07 0.1D-04 0.2D+01 0.2D-04 0.22D-03
778 344 472 -0.748D+03 0.44D-07 0.67D-07 0.2D-04 0.2D+01 0.2D-04 0.39D-03
779 346 474 -0.748D+03 0.16D-07 0.32D-07 0.2D-04 0.2D+01 0.2D-04 0.22D-03
780 348 476 -0.748D+03 0.25D-07 0.33D-07 0.1D-04 0.2D+01 0.2D-04 0.28D-03
781 350 478 -0.748D+03 0.14D-07 0.24D-07 0.2D-04 0.2D+01 0.2D-04 0.20D-03
782 352 480 -0.748D+03 0.20D-07 0.29D-07 0.1D-04 0.2D+01 0.2D-04 0.21D-03
783 354 482 -0.748D+03 0.18D-07 0.28D-07 0.2D-04 0.2D+01 0.2D-04 0.15D-03
784 356 484 -0.748D+03 0.17D-07 0.24D-07 0.2D-04 0.2D+01 0.2D-04 0.15D-03
785 358 486 -0.748D+03 0.89D-08 0.28D-07 0.2D-04 0.2D+01 0.2D-04 0.20D-03
786 360 488 -0.748D+03 0.18D-07 0.26D-07 0.2D-04 0.2D+01 0.2D-04 0.19D-03
787 362 490 -0.748D+03 0.23D-07 0.41D-07 0.2D-04 0.2D+01 0.2D-04 0.22D-03
788 364 492 -0.748D+03 0.15D-07 0.21D-07 0.2D-04 0.2D+01 0.2D-04 0.18D-03
789 366 494 -0.748D+03 0.19D-07 0.29D-07 0.2D-04 0.2D+01 0.2D-04 0.17D-03
790 368 496 -0.748D+03 0.15D-07 0.22D-07 0.2D-04 0.2D+01 0.2D-04 0.18D-03
791 370 498 -0.748D+03 0.17D-07 0.28D-07 0.2D-04 0.2D+01 0.2D-04 0.19D-03
792 372 500 -0.748D+03 0.13D-07 0.40D-07 0.4D-04 0.2D+01 0.4D-04 0.12D-03
793 374 502 -0.748D+03 0.39D-07 0.77D-07 0.4D-04 0.2D+01 0.4D-04 0.31D-03
794 376 504 -0.748D+03 0.26D-07 0.49D-07 0.3D-04 0.2D+01 0.4D-04 0.16D-03
795 378 506 -0.748D+03 0.38D-07 0.78D-07 0.4D-04 0.2D+01 0.4D-04 0.26D-03
796 380 508 -0.748D+03 0.82D-08 0.49D-07 0.4D-04 0.2D+01 0.4D-04 0.29D-03
797 382 515 -0.748D+03 0.23D-08 0.30D-08 0.4D-06 0.2D+01 0.6D-06 0.26D-03
798 384 517 -0.748D+03 0.41D-08 0.43D-08 0.2D-05 0.2D+01 0.2D-05 0.26D-03
799 386 522 -0.748D+03 0.97D-08 0.42D-07 0.4D-04 0.2D+01 0.4D-04 0.22D-03
800 388 524 -0.748D+03 0.30D-07 0.41D-07 0.3D-04 0.2D+01 0.4D-04 0.17D-03
801 390 531 -0.748D+03 0.16D-08 0.32D-08 0.3D-06 0.2D+01 0.4D-06 0.21D-03
802 392 533 -0.748D+03 0.23D-08 0.24D-08 0.9D-06 0.2D+01 0.9D-06 0.18D-03
803 394 535 -0.748D+03 0.47D-08 0.50D-08 0.4D-05 0.2D+01 0.4D-05 0.14D-03
804 396 540 -0.748D+03 0.33D-07 0.55D-07 0.7D-04 0.2D+01 0.6D-04 0.30D-03
805 398 542 -0.748D+03 0.30D-07 0.62D-07 0.6D-04 0.2D+01 0.6D-04 0.20D-03
806 400 544 -0.748D+03 0.17D-07 0.67D-07 0.6D-04 0.2D+01 0.6D-04 0.34D-03
807 402 546 -0.748D+03 0.47D-07 0.84D-07 0.6D-04 0.2D+01 0.6D-04 0.24D-03
808 404 548 -0.748D+03 0.17D-07 0.67D-07 0.6D-04 0.2D+01 0.6D-04 0.23D-03
809 406 550 -0.748D+03 0.46D-07 0.10D-06 0.6D-04 0.2D+01 0.6D-04 0.30D-03
810 408 556 -0.748D+03 0.35D-08 0.71D-08 0.2D-06 0.5D+01 0.5D-06 0.22D-03
811 410 559 -0.748D+03 0.91D-09 0.13D-08 0.8D-07 0.2D+01 0.2D-06 0.27D-03
812 412 561 -0.748D+03 0.14D-08 0.14D-08 0.4D-06 0.2D+01 0.4D-06 0.27D-03
813 414 563 -0.748D+03 0.26D-08 0.26D-08 0.2D-05 0.2D+01 0.2D-05 0.24D-03
814 416 568 -0.748D+03 0.95D-08 0.25D-07 0.3D-04 0.2D+01 0.3D-04 0.15D-03
815 418 570 -0.748D+03 0.15D-07 0.21D-07 0.3D-04 0.2D+01 0.3D-04 0.13D-03
816 419 571 -0.748D+03 0.22D-07 0.35D-07 0.7D-04 0.2D+01 0.6D-04 0.99D-04
818 ***** relative function convergence *****
820 function -0.748350D+03 reldx 0.723D-04
821 func. evals 571 grad. evals 420
822 preldf 0.349D-07 npreldf 0.994D-04
824 i final x(i) d(i) g(i)
826 1 0.106122D+01 0.100D+00 0.246D-02
827 2 -0.134668D+01 0.100D+00 -0.806D-01
828 3 -0.229563D+01 0.100D+00 -0.121D-01
829 4 -0.200583D+01 0.100D+00 -0.211D-01
830 5 -0.280584D+01 0.100D+00 0.110D-01
831 6 -0.236884D+01 0.100D+00 -0.470D-01
832 7 -0.281619D+01 0.100D+00 -0.514D-01
833 8 -0.288741D+01 0.100D+00 -0.738D-01
834 9 0.431661D+00 0.100D+00 -0.958D-01
835 10 -0.261347D+01 0.100D+00 0.531D-02
836 11 -0.206718D+01 0.100D+00 -0.402D-01
837 12 -0.286729D+01 0.100D+00 0.538D-01
838 13 -0.115373D+01 0.100D+00 -0.402D-01
839 14 -0.276301D+00 0.100D+00 0.547D-01
840 15 0.151711D+01 0.100D+00 0.164D+00
841 16 -0.212689D+01 0.100D+00 -0.552D-03
842 17 -0.293842D+01 0.100D+00 0.128D+00
843 18 -0.150656D+01 0.100D+00 0.474D-01
844 19 -0.207217D+00 0.100D+00 0.593D-01
845 20 -0.280973D+01 0.100D+00 0.726D-01
846 21 -0.284790D+01 0.100D+00 0.304D-01
847 22 -0.289450D+01 0.100D+00 0.121D+00
848 23 -0.229119D+01 0.100D+00 0.526D-02
849 24 -0.179541D+01 0.100D+00 0.105D-01
850 25 0.835833D+00 0.100D+00 0.161D+00
851 26 0.733966D+00 0.100D+00 0.102D+00
852 27 0.894710D+00 0.100D+00 -0.410D-01
853 28 0.823405D+00 0.100D+00 0.283D-02
854 29 0.710657D+00 0.100D+00 0.101D+00
855 30 0.744071D+00 0.100D+00 0.843D-01
856 31 0.763443D+00 0.100D+00 -0.799D-02
857 32 0.773255D+00 0.100D+00 -0.397D-01
858 33 0.737261D+00 0.100D+00 0.465D-01
859 34 0.771979D+00 0.100D+00 0.143D+00
860 35 0.760042D+00 0.100D+00 -0.761D-02
861 36 0.987342D+00 0.100D+00 -0.658D-01
862 37 0.849616D+00 0.100D+00 0.982D-01
863 38 0.167822D+01 0.100D+00 0.105D+00
864 39 0.858532D+00 0.100D+00 -0.231D-01
865 40 0.195518D+01 0.100D+00 0.716D-02
866 41 -0.528198D+00 0.100D+00 0.245D+00
867 42 -0.973434D+00 0.100D+00 0.103D+00
868 43 0.208776D+00 0.100D+00 0.205D-01
869 44 -0.221534D+01 0.100D+00 -0.406D-01
870 45 -0.827568D+00 0.100D+00 0.202D+00
871 46 -0.648954D+00 0.100D+00 0.907D-01
872 47 -0.310657D+01 0.100D+00 -0.776D-01
873 48 -0.307374D+01 0.100D+00 0.175D-01
874 49 -0.293246D+01 0.100D+00 0.182D-01
875 50 -0.289183D+01 0.100D+00 0.128D+00
876 51 -0.299835D+01 0.100D+00 0.116D+00
877 52 0.177605D+01 0.100D+00 0.117D+00
878 53 -0.240482D+00 0.100D+00 0.273D-01
879 54 -0.131086D+01 0.100D+00 -0.149D+00
880 55 -0.308496D+01 0.100D+00 -0.169D+00
881 56 -0.286848D+01 0.100D+00 -0.982D-01
882 57 -0.300668D+01 0.100D+00 -0.147D+00
883 58 -0.307239D+01 0.100D+00 -0.153D-02
884 59 -0.277977D+01 0.100D+00 -0.121D-01
885 60 -0.191584D+01 0.100D+00 -0.788D-03
886 61 0.159819D+01 0.100D+00 -0.245D-01
887 62 0.217172D+01 0.100D+00 -0.140D-02
888 63 0.204030D+01 0.100D+00 0.772D-01
889 64 0.226397D+01 0.100D+00 -0.338D-01
890 65 0.224026D+01 0.100D+00 0.268D-01
891 66 0.226605D+01 0.100D+00 -0.320D-01
892 67 0.222066D+01 0.100D+00 0.500D-01
893 68 0.220959D+01 0.100D+00 0.393D-01
894 69 0.163068D+01 0.100D+00 -0.873D-01
895 70 0.201522D+01 0.100D+00 -0.132D+00
896 71 0.216256D+01 0.100D+00 0.416D-01
897 72 0.217611D+01 0.100D+00 -0.953D-01
898 73 0.178185D+01 0.100D+00 0.727D-02
899 74 0.163235D+01 0.100D+00 0.794D-01
900 75 0.163180D+01 0.100D+00 0.906D-01
901 76 0.219499D+01 0.100D+00 0.670D-01
902 77 0.216638D+01 0.100D+00 0.137D+00
903 78 0.228039D+01 0.100D+00 -0.161D-01
904 79 0.220837D+01 0.100D+00 0.169D+00
905 80 0.205290D+01 0.100D+00 0.108D+00
906 81 0.237789D+01 0.100D+00 -0.117D-01
907 82 0.195521D+01 0.100D+00 0.365D-01
908 83 0.232125D+01 0.100D+00 -0.387D-01
909 84 0.207561D+01 0.100D+00 0.158D+00
910 85 0.158588D+01 0.100D+00 -0.132D-01
911 86 0.158841D+01 0.100D+00 -0.112D+00
912 87 0.156623D+01 0.100D+00 -0.533D-01
913 88 0.157302D+01 0.100D+00 -0.828D-01
914 89 0.157121D+01 0.100D+00 -0.133D+00
915 90 0.159675D+01 0.100D+00 -0.106D+00
916 91 0.157894D+01 0.100D+00 -0.129D+00
917 92 0.157006D+01 0.100D+00 -0.236D-01
918 93 0.157180D+01 0.100D+00 -0.148D+00
919 94 0.157636D+01 0.100D+00 0.457D-01
920 95 0.159185D+01 0.100D+00 -0.223D-01
921 96 0.158165D+01 0.100D+00 -0.127D+00
922 97 0.158398D+01 0.100D+00 -0.318D-01
923 98 0.159530D+01 0.100D+00 0.253D-01
924 99 0.159295D+01 0.100D+00 -0.213D+00
925 100 0.164632D+01 0.100D+00 -0.211D+00
926 101 0.159054D+01 0.100D+00 0.445D-01
927 102 0.157447D+01 0.100D+00 0.125D+00
928 103 0.162094D+01 0.100D+00 0.211D+00
929 104 0.221230D+01 0.100D+00 0.195D+00
930 105 0.160679D+01 0.100D+00 -0.119D+00
931 106 0.206236D+01 0.100D+00 -0.867D-01
932 107 0.214712D+01 0.100D+00 0.481D-01
933 108 0.222133D+01 0.100D+00 -0.468D-01
934 109 0.221248D+01 0.100D+00 0.133D+00
935 110 0.227884D+01 0.100D+00 -0.789D-01
936 111 0.210860D+01 0.100D+00 0.957D-01
937 112 0.165238D+01 0.100D+00 -0.184D-01
938 113 0.157860D+01 0.100D+00 -0.115D+00
939 114 0.158189D+01 0.100D+00 -0.102D+00
940 115 0.177193D+01 0.100D+00 -0.214D-01
941 116 0.222538D+01 0.100D+00 -0.233D-01
942 117 0.233047D+01 0.100D+00 -0.498D-01
943 118 0.214708D+01 0.100D+00 0.348D-01
944 119 0.199945D+01 0.100D+00 -0.454D-01
945 120 0.223106D+01 0.100D+00 -0.130D-01
946 121 0.206737D+01 0.100D+00 0.265D-02
947 122 0.237369D+01 0.100D+00 0.122D-04
948 123 0.232350D+01 0.100D+00 -0.139D-03
949 124 0.182459D+01 0.100D+00 0.477D-02
950 125 0.248971D+01 0.100D+00 0.448D-02
951 126 0.252923D+01 0.100D+00 0.322D-03
952 127 0.286361D+01 0.100D+00 -0.845D-02
953 128 0.283298D+01 0.100D+00 -0.879D-02
954 129 0.260179D+01 0.100D+00 -0.313D-01
955 130 0.252980D+01 0.100D+00 0.142D-02
956 131 0.289267D+01 0.100D+00 0.507D-02
957 132 0.300950D+01 0.100D+00 0.247D-03
958 133 0.291606D+01 0.100D+00 0.150D-02
959 134 0.286353D+01 0.100D+00 0.106D-02
960 135 0.185300D+01 0.100D+00 0.418D-02
961 136 0.255085D+01 0.100D+00 0.177D-02
962 137 0.286970D+01 0.100D+00 -0.999D-02
963 138 0.270151D+01 0.100D+00 0.847D-02
964 139 0.202223D+01 0.100D+00 0.165D-01
965 140 0.289000D+01 0.100D+00 -0.154D-02
966 141 0.231821D+01 0.100D+00 -0.520D-03
967 142 0.244098D+01 0.100D+00 -0.217D-01
968 143 0.301359D+01 0.100D+00 0.109D-01
969 144 0.226243D+01 0.100D+00 -0.358D-02
970 145 0.252581D+01 0.100D+00 0.120D-02
971 146 0.246226D+01 0.100D+00 -0.614D-03
972 147 0.216331D+01 0.100D+00 0.152D-02
973 148 0.229432D+01 0.100D+00 -0.848D-04
974 149 0.243421D+01 0.100D+00 -0.382D-03
975 150 0.225206D+01 0.100D+00 -0.142D-02
976 151 0.283667D+01 0.100D+00 0.124D-01
977 152 0.231850D+01 0.100D+00 -0.911D-04
978 153 0.222634D+01 0.100D+00 0.765D-04
979 154 0.244266D+01 0.100D+00 -0.137D-01
980 155 0.237971D+01 0.100D+00 0.140D-01
981 156 0.232588D+01 0.100D+00 0.272D-02
982 157 0.206419D+01 0.100D+00 0.497D-01
983 158 0.220372D+01 0.100D+00 0.109D-02
984 159 0.234585D+01 0.100D+00 -0.120D-03
985 160 0.275393D+01 0.100D+00 0.224D-03
986 161 0.272459D+01 0.100D+00 -0.765D-04
987 162 0.294914D+01 0.100D+00 -0.200D-01
988 163 0.232306D+01 0.100D+00 0.100D-02
989 164 0.160742D+01 0.100D+00 0.467D-02
990 165 0.257111D+01 0.100D+00 -0.506D-01
991 166 0.307935D+01 0.100D+00 -0.533D-01
992 167 0.260230D+01 0.100D+00 0.147D-01
993 168 0.255142D+01 0.100D+00 -0.344D-02
994 169 0.254328D+01 0.100D+00 0.505D-05
995 170 0.226364D+01 0.100D+00 -0.102D-03
996 171 0.242144D+01 0.100D+00 -0.105D-01
997 172 0.265952D+01 0.100D+00 0.452D-02
998 173 0.282694D+01 0.100D+00 -0.126D-02
999 174 0.292289D+01 0.100D+00 -0.302D-01
1000 175 0.277642D+01 0.100D+00 0.106D-03
1001 176 0.288043D+01 0.100D+00 -0.104D-01
1002 177 0.238326D+01 0.100D+00 0.556D-02
1003 178 0.245504D+01 0.100D+00 -0.442D-02
1004 179 -0.130592D+01 0.100D+00 0.108D-03
1005 180 -0.160070D+01 0.100D+00 0.182D-02
1006 181 -0.128735D+01 0.100D+00 0.141D-01
1007 182 -0.180402D+01 0.100D+00 0.508D-03
1008 183 -0.128873D+01 0.100D+00 -0.721D-03
1009 184 -0.281663D+00 0.100D+00 -0.598D-02
1010 185 -0.274294D+01 0.100D+00 0.135D-02
1011 186 0.335270D+00 0.100D+00 -0.406D-01
1012 187 -0.134239D+01 0.100D+00 0.592D-03
1013 188 -0.203147D+01 0.100D+00 0.725D-03
1014 189 -0.116734D+01 0.100D+00 -0.223D-03
1015 190 -0.239769D+01 0.100D+00 -0.761D-02
1016 191 -0.492317D+00 0.100D+00 0.359D-03
1017 192 0.104430D+01 0.100D+00 0.376D-02
1018 193 -0.151572D+01 0.100D+00 -0.406D-03
1019 194 0.306277D+01 0.100D+00 -0.645D-03
1020 195 -0.161269D+01 0.100D+00 0.531D-02
1021 196 0.337900D+00 0.100D+00 -0.810D-02
1022 197 -0.464068D+00 0.100D+00 -0.907D-03
1023 198 -0.119003D+01 0.100D+00 -0.670D-03
1024 199 -0.251719D+01 0.100D+00 0.899D-02
1025 200 -0.173265D+01 0.100D+00 0.156D-01
1026 201 -0.135936D+01 0.100D+00 0.180D-02
1027 202 -0.141273D+01 0.100D+00 0.885D-03
1028 203 -0.239579D+01 0.100D+00 -0.296D-02
1029 204 -0.130632D+01 0.100D+00 0.161D-02
1030 205 -0.892999D+00 0.100D+00 0.207D-03
1031 206 -0.187155D+01 0.100D+00 -0.586D-03
1032 207 -0.132546D+01 0.100D+00 0.302D-02
1033 208 -0.825237D+00 0.100D+00 -0.374D-03
1034 209 -0.872194D+00 0.100D+00 0.569D-03
1035 210 -0.131440D+01 0.100D+00 0.960D-04
1036 211 -0.197055D+01 0.100D+00 -0.664D-02
1037 212 0.215205D+01 0.100D+00 -0.939D-03
1038 213 -0.156857D+01 0.100D+00 0.540D-03
1039 214 -0.152110D+01 0.100D+00 0.375D-02
1040 215 -0.129572D+01 0.100D+00 -0.243D-02
1041 216 -0.266686D+01 0.100D+00 -0.373D-04
1042 217 0.359583D-01 0.100D+00 -0.333D-03
1043 218 -0.765342D+00 0.100D+00 0.445D-04
1044 219 -0.550630D+00 0.100D+00 0.252D-02
1045 220 -0.755418D-01 0.100D+00 -0.841D-03
1046 221 -0.156552D+01 0.100D+00 -0.278D-01
1047 222 -0.194303D+01 0.100D+00 -0.331D-01
1048 223 -0.876608D+00 0.100D+00 -0.608D-03
1049 224 -0.309787D+01 0.100D+00 -0.451D-01
1050 225 0.599841D+00 0.100D+00 0.219D-02
1051 226 -0.200678D+01 0.100D+00 0.189D-03
1052 227 -0.131352D+01 0.100D+00 -0.325D-03
1053 228 -0.126750D+01 0.100D+00 0.108D-02
1054 229 -0.236307D+01 0.100D+00 -0.150D-01
1055 230 0.371724D-01 0.100D+00 0.193D-02
1056 231 -0.309706D+01 0.100D+00 -0.379D-02
1057 232 0.266539D-02 0.100D+00 0.112D-01
1058 233 0.947273D+00 0.100D+00 0.500D-02
1059 234 -0.265572D+01 0.100D+00 -0.193D-02
1060 235 -0.265500D+01 0.100D+00 -0.232D-02
1062 Virtual-chain energies:
1064 EVDW= 9.872183E+13 WEIGHT= 1.000000D+00 (SC-SC)
1065 EVDW2= 5.976627E+05 WEIGHT= 2.736840D+00 (SC-p)
1066 EES= -6.338222E+03 WEIGHT= 6.833000D-02 (p-p)
1067 EVDWPP= 6.261113E+07 WEIGHT= 6.833000D-02 (p-p VDW)
1068 ESTR= 1.602682E-26 WEIGHT= 1.000000D+00 (stretching)
1069 EBE= -9.819108E+01 WEIGHT= 4.155260D+00 (bending)
1070 ESC= 1.192753E+02 WEIGHT= 1.676100D-01 (SC local)
1071 ETORS= 4.939912E+01 WEIGHT= 2.995460D+00 (torsional)
1072 ETORSD= -3.862015E+00 WEIGHT= 2.897200D+00 (double torsional)
1073 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
1074 ECORR4= -1.212813E+03 WEIGHT= 1.989890D+00 (multi-body)
1075 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
1076 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
1077 EELLO= -2.131970E+02 WEIGHT= 1.600720D+00 (electrostatic-local)
1078 ETURN3= 7.289407E+01 WEIGHT= 2.363510D+00 (turns, 3rd order)
1079 ETURN4= 4.140027E+00 WEIGHT= 1.340510D+00 (turns, 4th order)
1080 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
1081 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
1082 EDIHC= 0.000000E+00 (dihedral angle constraints)
1083 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
1084 UCONST= 0.000000E+00 (Constraint energy)
1085 EDFAD= 6.953188-310 (DFA distance energy)
1086 EDFAT= 1.976263-323 (DFA torsion energy)
1087 EDFAN= 8.487983-314 (DFA NCa energy)
1088 EDFAB= 6.953144-310 (DFA Beta energy)
1089 ETOT= 9.872183E+13 (total)
1091 Geometry of the virtual chain.
1092 Res d Theta Gamma Dsc Alpha Beta
1093 D 1 0.000 0.000 0.000 0.000 0.000 0.000
1094 MET 2 3.800 0.000 0.000 2.142 136.002 -74.824
1095 THR 3 3.800 91.569 0.000 1.393 133.127 -91.713
1096 PRO 4 3.800 124.430 60.803 1.345 104.541 -73.760
1097 ALA 5 3.800 116.901 -77.159 0.743 142.650 -103.363
1098 VAL 6 3.800 129.716 -131.530 1.410 144.914 -73.839
1099 THR 7 3.800 128.357 -114.925 1.393 164.073 -16.138
1100 THR 8 3.800 129.835 -160.763 1.393 162.318 -157.159
1101 TYR 9 3.800 127.235 -135.724 2.484 149.072 19.210
1102 LYS 10 3.800 126.600 -161.356 2.541 144.947 -76.913
1103 LEU 11 3.800 93.431 -165.436 1.939 165.738 -116.395
1104 VAL 12 3.800 115.463 24.732 1.410 172.432 -66.884
1105 ILE 13 3.800 123.905 -149.741 1.776 167.078 -137.378
1106 ASN 14 3.800 124.682 -118.441 1.684 164.068 -28.208
1107 GLY 15 3.800 102.092 -164.284 0.000 180.000 180.000
1108 LYS 16 3.800 93.527 -66.104 2.541 106.169 59.834
1109 THR 17 3.800 93.495 -15.831 1.393 146.153 -86.844
1110 LEU 18 3.800 125.763 86.924 1.939 164.422 175.484
1111 LYS 19 3.800 124.124 -121.862 2.541 154.785 -92.401
1112 GLY 20 3.800 130.657 -168.359 0.000 180.000 180.000
1113 GLU 21 3.800 126.530 -86.320 2.254 115.865 19.360
1114 THR 22 3.800 117.622 -11.873 1.393 165.585 -26.589
1115 THR 23 3.800 136.243 -160.986 1.393 132.824 -68.184
1116 THR 24 3.800 112.025 -163.173 1.393 139.858 -144.224
1117 LYS 25 3.800 132.998 -165.843 2.541 172.666 -99.274
1118 ALA 26 3.800 118.924 -131.275 0.743 129.627 -77.885
1119 VAL 27 3.800 90.864 -102.869 1.410 144.718 -80.944
1120 ASP 28 3.800 91.009 47.890 1.709 141.077 -137.269
1121 ALA 29 3.800 89.738 42.053 0.743 123.948 -74.846
1122 GLU 30 3.800 90.128 51.263 2.254 131.455 -51.165
1123 THR 31 3.800 90.024 -37.285 1.393 139.470 -107.232
1124 ALA 32 3.800 91.487 40.718 0.743 129.033 -75.943
1125 GLU 33 3.800 90.467 42.632 2.254 162.529 -47.283
1126 LYS 34 3.800 89.958 43.742 2.541 132.840 -49.973
1127 ALA 35 3.800 90.057 44.304 0.743 127.560 -75.309
1128 PHE 36 3.800 90.319 42.242 2.299 139.954 -112.904
1129 LYS 37 3.800 91.206 44.231 2.541 136.348 123.303
1130 GLN 38 3.800 90.622 43.547 2.240 133.263 -89.872
1131 TYR 39 3.800 90.755 56.571 2.484 118.269 -87.153
1132 ALA 40 3.800 91.404 48.679 0.743 126.264 -74.239
1133 ASN 41 3.800 91.269 96.155 1.684 134.408 -152.800
1134 ASP 42 3.800 94.327 49.190 1.709 157.788 2.060
1135 ASN 43 3.800 91.131 112.023 1.684 156.108 -43.851
1136 GLY 44 3.800 90.211 -30.263 0.000 180.000 180.000
1137 VAL 45 3.800 92.873 -55.774 1.410 168.973 -31.549
1138 ASP 46 3.800 126.755 11.962 1.709 133.101 -4.328
1139 GLY 47 3.800 92.062 -126.930 0.000 180.000 180.000
1140 VAL 48 3.800 118.165 -47.416 1.410 92.098 -89.698
1141 TRP 49 3.800 123.021 -37.182 2.605 147.314 -111.327
1142 THR 50 3.800 127.273 -177.994 1.393 176.434 -50.226
1143 TYR 51 3.800 126.765 -176.112 2.484 149.101 -177.495
1144 ASP 52 3.800 130.568 -168.018 1.709 146.186 34.368
1145 ASP 53 3.800 120.814 -165.690 1.709 145.719 -114.980
1146 ALA 54 3.800 94.674 -171.793 0.743 129.697 -75.259
1147 THR 55 3.800 90.447 101.760 1.393 138.738 -72.622
1148 LYS 56 3.800 90.636 -13.779 2.541 152.379 -135.394
1149 THR 57 3.800 101.524 -75.106 1.393 161.972 2.130
1150 PHE 58 3.800 127.505 -176.755 2.299 167.470 -177.449
1151 THR 59 3.800 133.526 -164.352 1.393 159.077 0.153
1152 VAL 60 3.800 123.019 -172.270 1.410 165.036 54.275
1153 THR 61 3.800 114.560 -176.035 1.393 136.551 -152.162
1154 GLU 62 3.800 127.830 -159.269 2.254 140.663 -152.120
1155 D 63 3.800 118.452 -109.769 0.000 180.000 180.000
1156 SUMSL return code: 4
1157 # of energy evaluations: 572
1158 # of energy evaluations/sec: 0.000
1159 CG processor 0 is finishing work.
1160 Total wall clock time 3.48828125000000 sec
projects / unres.git / blob