1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
5 Output file : small.out_GB000
7 Sidechain potential file :
8 /users/czarek/UNRES/GIT/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-
10 SCp potential file : /users/czarek/UNRES/GIT/unres/PARAM/scp.parm
11 Electrostatic potential file :
12 /users/czarek/UNRES/GIT/unres/PARAM/electr_631Gdp.parm
13 Cumulant coefficient file :
14 /users/czarek/UNRES/GIT/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
15 Torsional parameter file :
16 /users/czarek/UNRES/GIT/unres/PARAM/torsion_631Gdp.parm
17 Double torsional parameter file :
18 /users/czarek/UNRES/GIT/unres/PARAM/torsion_double_631Gdp.parm
19 Bond & inertia constant file : /users/czarek/UNRES/GIT/unres/PARAM/bond.parm
20 Bending parameter file :
21 /users/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm
22 Rotamer parameter file :
23 /users/czarek/UNRES/GIT/unres/PARAM/scgauss.parm
25 /users/czarek/UNRES/GIT/unres/PARAM/patterns.cart
26 --------------------------------------------------------------------------------
27 time after openunits 8.216000000174972E-003
28 ### LAST MODIFIED 6/23/05 7:29PM by czarek
29 ++++ Compile info ++++
30 Version 2.2 build 2853
31 compiled Wed Mar 28 23:45:50 2007
32 compiled by mchinchio@matrix
34 OS release: 2.4.20-28.7smp
35 OS version: #1 SMP Thu Dec 18 11:18:31 EST 2003
38 UNRES_BIN = ${HOME}/UNRES/NEW/bin/unres_REMD_in...
39 OPT = -O3 -w -pc64 -tpp6 -ip
41 FFLAGSE = -c -O3 -w -pc64 -tpp6 -ipo -ipo_obj -...
42 CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI -DS...
44 objectCSA = unres_CSA.o arcos.o cartprint.o cha...
45 ++++ End of compile info ++++
48 Potential is GB , exponents are 6 12
50 Disulfide bridge parameters:
51 S-S bridge energy: -5.50
52 d0cm: 3.78 akcm: 15.10
53 akth: 11.00 akct: 12.00
54 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
55 Random seed: -1111333. -1111333
56 MPI: node= 0 iseed(4)= 0 0 -16
58 ran_num 0.920179675082336
64 Time limit (min): 60.0
66 Library routine used to diagonalize matrices.
68 Energy-term weights (unscaled):
70 WSCC= 1.000000 (SC-SC)
72 WELEC= 0.000000 (p-p electr)
73 WVDWPP= 0.000000 (p-p VDW)
74 WBOND= 0.000000 (stretching)
75 WANG= 0.000000 (bending)
76 WSCLOC= 0.000000 (SC local)
77 WTOR= 0.000000 (torsional)
78 WTORD= 0.000000 (double torsional)
79 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
80 WEL_LOC= 0.000000 (multi-body 3-rd order)
81 WCORR4= 0.000000 (multi-body 4th order)
82 WCORR5= 0.000000 (multi-body 5th order)
83 WCORR6= 0.000000 (multi-body 6th order)
84 WTURN3= 0.000000 (turns, 3rd order)
85 WTURN4= 0.000000 (turns, 4th order)
86 WTURN6= 0.000000 (turns, 6th order)
87 Scaling factor of 1,4 SC-p interactions: 0.400
88 General scaling factor of SC-p interactions: 1.000
90 Energy-term weights (scaled):
92 WSCC= 1.000000 (SC-SC)
94 WELEC= 0.000000 (p-p electr)
95 WVDWPP= 0.000000 (p-p VDW)
96 WBOND= 0.000000 (stretching)
97 WANG= 0.000000 (bending)
98 WSCLOC= 0.000000 (SC local)
99 WTOR= 0.000000 (torsional)
100 WTORD= 0.000000 (double torsional)
101 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
102 WEL_LOC= 0.000000 (multi-body 3-rd order)
103 WCORR4= 0.000000 (multi-body 4th order)
104 WCORR5= 0.000000 (multi-body 5th order)
105 WCORR6= 0.000000 (multi-body 6th order)
106 WTURN3= 0.000000 (turns, 3rd order)
107 WTURN4= 0.000000 (turns, 4th order)
108 WTURN6= 0.000000 (turns, 6th order)
109 Reference temperature for weights calculation: 300.000000000000
110 Parameters of the SS-bond potential:
111 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
112 11.0000000000000 AKCT 12.0000000000000
113 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
115 EBR -5.50000000000000 SS_DEPTH -6.90133843152500
117 PDB data will be read from file ss.pdb
118 1 10 GLY 18.887 -10.163 -10.608
119 2 9 ALA 18.562 -9.885 -6.834
120 3 9 ALA 16.754 -11.361 -3.915
121 4 9 ALA 16.762 -9.897 -0.433
122 5 1 CYS 15.755 -12.524 2.082
123 6 9 ALA 15.104 -12.916 5.816
124 7 9 ALA 12.233 -15.298 5.159
125 8 9 ALA 12.615 -18.906 4.131
126 9 9 ALA 9.909 -21.356 3.181
127 10 9 ALA 10.743 -20.954 -0.478
128 11 9 ALA 12.566 -23.869 -1.971
129 12 9 ALA 15.810 -21.927 -1.726
130 13 9 ALA 18.582 -20.075 0.198
131 14 1 CYS 19.577 -16.394 -0.296
132 15 9 ALA 22.406 -14.224 1.116
133 16 9 ALA 22.651 -10.366 0.632
134 17 9 ALA 25.991 -8.590 0.178
135 18 10 GLY 26.757 -7.435 -3.316
137 1 10 GLY 18.887 -10.163 -10.608 18.887 -10.163 -10.608
138 2 9 ALA 18.562 -9.885 -6.834 18.353 -9.134 -6.608
139 3 9 ALA 16.754 -11.361 -3.915 16.860 -12.098 -3.836
140 4 9 ALA 16.762 -9.897 -0.433 16.145 -9.572 -0.328
141 5 1 CYS 15.755 -12.524 2.082 16.051 -13.633 1.487
142 6 9 ALA 15.104 -12.916 5.816 14.965 -12.382 6.257
143 7 9 ALA 12.233 -15.298 5.159 11.752 -15.096 4.590
144 8 9 ALA 12.615 -18.906 4.131 12.996 -18.890 4.861
145 9 9 ALA 9.909 -21.356 3.181 9.333 -20.985 3.212
146 10 9 ALA 10.743 -20.954 -0.478 10.850 -20.324 -0.915
147 11 9 ALA 12.566 -23.869 -1.971 12.731 -24.062 -2.616
148 12 9 ALA 15.810 -21.927 -1.726 15.774 -21.687 -2.426
149 13 9 ALA 18.582 -20.075 0.198 19.150 -20.569 0.255
150 14 1 CYS 19.577 -16.394 -0.296 18.494 -15.682 -0.508
151 15 9 ALA 22.406 -14.224 1.116 23.137 -14.120 1.199
152 16 9 ALA 22.651 -10.366 0.632 22.481 -9.688 0.945
153 17 9 ALA 25.991 -8.590 0.178 26.589 -8.669 0.306
154 18 10 GLY 26.757 -7.435 -3.316 26.757 -7.435 -3.316
156 Internal coordinates calculated from crystal structure.
157 Res dvb Theta Phi Dsc_id Dsc Alpha Omega
158 ALA 2 3.798 0.000 0.000 0.743 0.812 126.829 -76.902
159 ALA 3 3.737 142.050 0.000 0.743 0.749 137.463 -84.306
160 ALA 4 3.777 124.464 -169.125 0.743 0.705 105.294 -78.108
161 CYS 5 3.774 110.120 -160.528 1.237 1.293 158.619 -104.565
162 ALA 6 3.811 140.379 -177.281 0.743 0.706 135.838 -82.329
163 ALA 7 3.788 91.388 142.499 0.743 0.772 126.337 -76.931
164 ALA 8 3.771 124.902 75.891 0.743 0.824 113.900 -118.360
165 ALA 9 3.772 128.130 -174.931 0.743 0.686 107.064 -87.141
166 ALA 10 3.774 90.943 102.826 0.743 0.774 157.826 -59.303
167 ALA 11 3.748 114.254 105.902 0.743 0.693 119.632 -54.909
168 ALA 12 3.789 89.544 -101.667 0.743 0.741 155.157 -110.619
169 ALA 13 3.849 153.580 60.970 0.743 0.755 140.632 -99.009
170 CYS 14 3.845 125.646 -120.233 1.237 1.313 150.049 -92.166
171 ALA 15 3.835 133.262 -173.688 0.743 0.743 134.737 -34.633
172 ALA 16 3.896 124.125 -171.229 0.743 0.766 131.592 -41.437
173 ALA 17 3.810 122.109 -144.160 0.743 0.617 138.711 -49.120
174 nsup= 18 nstart_sup= 1
198 Boundaries in phi angle sampling:
217 NZ_START= 1 NZ_END= 18
220 Geometry of the virtual chain.
221 Res d Theta Phi Dsc Alpha Omega
222 GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
223 ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902
224 ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306
225 ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108
226 CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565
227 ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329
228 ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931
229 ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360
230 ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141
231 ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303
232 ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909
233 ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619
234 ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009
235 CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166
236 ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633
237 ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437
238 ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120
239 GLY 18 3.759 115.636 105.386 0.000 0.000 0.000
241 The chain contains 2 disulfide-bridging cysteines.
243 Running with dynamic disulfide-bond formation
244 Checking energy gradient calculation.
246 ********************************************************************************
250 alpha-carbon coordinates centroid coordinates
252 GLY( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
253 ALA( 2) -0.32500 0.27800 3.77400 -0.53400 1.02900 4.00000
254 ALA( 3) -2.13300 -1.19800 6.69300 -2.02700 -1.93500 6.77200
255 ALA( 4) -2.12500 0.26600 10.17500 -2.74200 0.59100 10.28000
256 CYS( 5) -3.13200 -2.36100 12.69000 -2.83600 -3.47000 12.09500
257 ALA( 6) -3.78300 -2.75300 16.42400 -3.92200 -2.21900 16.86500
258 ALA( 7) -6.65400 -5.13500 15.76700 -7.13500 -4.93300 15.19800
259 ALA( 8) -6.27200 -8.74300 14.73900 -5.89100 -8.72700 15.46900
260 ALA( 9) -8.97800 -11.19300 13.78900 -9.55400 -10.82200 13.82000
261 ALA( 10) -8.14400 -10.79100 10.13000 -8.03700 -10.16100 9.69300
262 ALA( 11) -6.32100 -13.70600 8.63700 -6.15600 -13.89900 7.99200
263 ALA( 12) -3.07700 -11.76400 8.88200 -3.11300 -11.52400 8.18200
264 ALA( 13) -0.30500 -9.91200 10.80600 0.26300 -10.40600 10.86300
265 CYS( 14) 0.69000 -6.23100 10.31200 -0.39300 -5.51900 10.10000
266 ALA( 15) 3.51900 -4.06100 11.72400 4.25000 -3.95700 11.80700
267 ALA( 16) 3.76400 -0.20300 11.24000 3.59400 0.47500 11.55300
268 ALA( 17) 7.10400 1.57300 10.78600 7.70200 1.49400 10.91400
269 GLY( 18) 7.87000 2.72800 7.29200 7.87000 2.72800 7.29200
271 Geometry of the virtual chain.
272 Res d Theta Phi Dsc Alpha Omega
273 GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
274 ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902
275 ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306
276 ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108
277 CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565
278 ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329
279 ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931
280 ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360
281 ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141
282 ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303
283 ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909
284 ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619
285 ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009
286 CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166
287 ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633
288 ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437
289 ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120
290 GLY 18 3.759 115.636 105.386 0.000 NaN 180.000
291 SSBOND_E_FORM 0.00 300.0 5 14
292 SSBOND_FORM 0.00 300.0 5 14
294 Virtual-chain energies:
296 EVDW= -3.549037E+01 WEIGHT= 1.000000D+00 (SC-SC)
297 EVDW2= 0.000000E+00 WEIGHT= 0.000000D+00 (SC-p)
298 EES= 0.000000E+00 WEIGHT= 0.000000D+00 (p-p)
299 EVDWPP= 0.000000E+00 WEIGHT= 0.000000D+00 (p-p VDW)
300 ESTR= 1.857136E+01 WEIGHT= 0.000000D+00 (stretching)
301 EBE= 0.000000E+00 WEIGHT= 0.000000D+00 (bending)
302 ESC= 5.355337E+01 WEIGHT= 0.000000D+00 (SC local)
303 ETORS= 0.000000E+00 WEIGHT= 0.000000D+00 (torsional)
304 ETORSD= 0.000000E+00 WEIGHT= 0.000000D+00 (double torsional)
305 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
306 ECORR4= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
307 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
308 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
309 EELLO= 0.000000E+00 WEIGHT= 0.000000D+00 (electrostatic-local)
310 ETURN3= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 3rd order)
311 ETURN4= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 4th order)
312 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
313 EDIHC= 0.000000E+00 (dihedral angle constraints)
314 ESS= -5.500000E+00 (disulfide-bridge intrinsic energy)
315 UCONST= 0.000000E+00 (Constraint energy)
316 ETOT= -3.549037E+01 (total)
318 Geometry of the virtual chain.
319 Res d Theta Phi Dsc Alpha Omega
320 GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
321 ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902
322 ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306
323 ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108
324 CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565
325 ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329
326 ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931
327 ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360
328 ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141
329 ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303
330 ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909
331 ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619
332 ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009
333 CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166
334 ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633
335 ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437
336 ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120
337 GLY 18 3.759 115.636 105.386 0.000 NaN 180.000
338 Analytical (upper) and numerical (lower) gradient of theta
340 3 -0.17822 -0.19379 -0.00107 0.12874 0.16734 0.16436
341 -0.17822 -0.19379 -0.00107 0.12874 0.16734 0.16436
342 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
344 4 0.08953 0.19831 0.15573 -0.15572 -0.19724 0.08329
345 0.08953 0.19831 0.15573 -0.15572 -0.19724 0.08329
346 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
348 5 -0.07544 -0.23387 0.09850 0.02650 0.17696 0.19546
349 -0.07544 -0.23387 0.09850 0.02650 0.17697 0.19546
350 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
352 6 0.01442 0.18008 0.19387 -0.05566 -0.25387 -0.03636
353 0.01442 0.18008 0.19387 -0.05566 -0.25387 -0.03636
354 0.99997 1.00000 1.00000 1.00001 1.00000 1.00000
356 7 -0.19788 -0.16442 -0.05176 -0.04027 -0.02314 0.25988
357 -0.19788 -0.16442 -0.05176 -0.04027 -0.02314 0.25988
358 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
360 8 0.17220 -0.19216 -0.05581 -0.26381 -0.02632 -0.00565
361 0.17220 -0.19216 -0.05581 -0.26381 -0.02632 -0.00565
362 1.00000 1.00000 1.00000 1.00000 1.00000 1.00004
364 9 -0.26294 -0.01981 -0.02816 0.18343 -0.18730 -0.03947
365 -0.26294 -0.01981 -0.02816 0.18344 -0.18730 -0.03947
366 1.00000 1.00000 1.00001 1.00000 1.00000 1.00001
368 10 0.06172 0.03108 -0.25595 -0.19107 -0.17258 -0.06251
369 0.06172 0.03108 -0.25595 -0.19107 -0.17258 -0.06251
370 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
372 11 0.11496 -0.23871 -0.00002 0.00620 0.12465 -0.23580
373 0.11496 -0.23871 -0.00002 0.00620 0.12465 -0.23580
374 1.00000 1.00000 1.00040 0.99998 1.00000 1.00000
376 12 0.22947 0.13510 0.01641 0.13017 -0.20419 -0.10500
377 0.22947 0.13510 0.01641 0.13017 -0.20419 -0.10500
378 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
380 13 -0.02765 0.01312 0.26216 0.12335 0.04768 -0.22362
381 -0.02765 0.01312 0.26216 0.12335 0.04768 -0.22362
382 1.00000 0.99996 1.00000 1.00000 0.99999 1.00000
384 14 -0.05144 0.21642 -0.13420 0.18222 -0.02457 0.18394
385 -0.05144 0.21642 -0.13420 0.18222 -0.02457 0.18394
386 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
388 15 0.20013 -0.03223 0.16295 -0.08838 0.20395 -0.13637
389 0.20013 -0.03223 0.16295 -0.08838 0.20395 -0.13637
390 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
392 16 -0.11056 0.21194 -0.10420 0.21780 0.00320 0.13578
393 -0.11056 0.21194 -0.10420 0.21780 0.00320 0.13578
394 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
396 17 0.25552 -0.01825 -0.01610 -0.12490 0.23007 -0.01887
397 0.25552 -0.01825 -0.01610 -0.12490 0.23007 -0.01887
398 1.00000 1.00000 1.00001 1.00000 1.00000 1.00001
400 18 -0.05109 0.03074 -0.25561 0.23267 0.09832 0.08351
401 -0.05109 0.03074 -0.25561 0.23267 0.09832 0.08351
402 1.00000 0.99999 1.00000 1.00000 1.00000 1.00000
404 Analytical (upper) and numerical (lower) gradient of gamma
405 4 0.31299 -0.28811 0.04818 -0.10230 0.13119 0.00297 -0.25968 0.17432 -0.07270
406 0.31299 -0.28811 0.04818 -0.10230 0.13119 0.00297 -0.25968 0.17432 -0.07270
407 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 1.00000 1.00000 1.00000
409 5 -0.26245 0.17618 -0.07347 0.05398 -0.07309 0.03061 0.27052 -0.07436 0.03064
410 -0.26245 0.17618 -0.07347 0.05398 -0.07309 0.03061 0.27052 -0.07436 0.03064
411 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
413 6 0.27026 -0.07429 0.03061 0.21493 -0.04852 0.03538 -0.39597 0.09527 -0.05903
414 0.27026 -0.07429 0.03061 0.21493 -0.04852 0.03538 -0.39597 0.09527 -0.05903
415 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
417 7 -0.39984 0.09620 -0.05961 0.30097 -0.06847 0.04528 0.16749 -0.20402 0.00778
418 -0.39984 0.09620 -0.05961 0.30097 -0.06847 0.04528 0.16749 -0.20402 0.00778
419 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
421 8 0.16649 -0.20281 0.00774 -0.00529 0.05529 -0.17735 0.00216 -0.08839 0.31102
422 0.16649 -0.20281 0.00774 -0.00529 0.05529 -0.17735 0.00216 -0.08839 0.31102
423 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
425 9 0.00215 -0.08799 0.30963 -0.01815 -0.00793 0.02109 0.02738 0.09473 -0.32229
426 0.00215 -0.08799 0.30963 -0.01815 -0.00793 0.02109 0.02738 0.09473 -0.32229
427 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
429 10 0.02739 0.09475 -0.32237 -0.01977 -0.05521 0.19870 0.17399 -0.19907 0.01779
430 0.02739 0.09475 -0.32237 -0.01977 -0.05521 0.19870 0.17399 -0.19907 0.01779
431 1.00000 1.00000 1.00000 1.00001 1.00000 1.00000 1.00000 1.00000 1.00000
433 11 0.17410 -0.19919 0.01780 0.10140 0.05349 0.02899 -0.25559 -0.12308 -0.07178
434 0.17410 -0.19919 0.01780 0.10140 0.05349 0.02899 -0.25559 -0.12308 -0.07178
435 1.00000 1.00000 1.00000 1.00000 0.99999 1.00000 1.00000 1.00000 1.00000
437 12 -0.25382 -0.12223 -0.07128 0.10532 0.04977 0.03143 0.04062 -0.09832 0.24156
438 -0.25382 -0.12223 -0.07128 0.10532 0.04977 0.03143 0.04062 -0.09832 0.24156
439 1.00000 1.00000 1.00000 1.00000 1.00001 1.00000 1.00000 1.00000 1.00000
441 13 0.04105 -0.09938 0.24417 -0.26842 0.45460 -0.04922 0.29539 -0.50052 0.05621
442 0.04105 -0.09938 0.24417 -0.26842 0.45459 -0.04922 0.29539 -0.50052 0.05621
443 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999
445 14 0.30009 -0.50848 0.05710 -0.14065 0.39737 -0.17986 -0.21281 0.08738 0.22249
446 0.30009 -0.50848 0.05710 -0.14065 0.39737 -0.17986 -0.21281 0.08738 0.22250
447 1.00000 1.00000 1.00001 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
449 15 -0.21258 0.08729 0.22226 -0.01889 0.01296 0.05849 0.20908 -0.09346 -0.27527
450 -0.21258 0.08729 0.22226 -0.01889 0.01296 0.05849 0.20908 -0.09346 -0.27527
451 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
453 16 0.20853 -0.09321 -0.27455 -0.05044 0.03954 0.04030 -0.16290 0.04300 0.26030
454 0.20853 -0.09321 -0.27455 -0.05044 0.03954 0.04030 -0.16290 0.04300 0.26030
455 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
457 17 -0.16550 0.04369 0.26445 0.10282 -0.00484 0.01348 -0.02198 -0.03710 -0.30685
458 -0.16550 0.04369 0.26445 0.10282 -0.00484 0.01348 -0.02198 -0.03710 -0.30685
459 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 1.00000 1.00000 1.00000
461 18 -0.02150 -0.03628 -0.30008 0.06711 -0.09073 0.13874 -0.12984 0.25877 0.05708
462 -0.02150 -0.03628 -0.30008 0.06710 -0.09073 0.13874 -0.12984 0.25877 0.05708
463 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
465 Analytical (upper) and numerical (lower) gradient of alpha
466 2 -0.30847 0.24341 -0.04449 0.27838 -0.28865 0.02647 1.18011 0.25429 0.24633
467 -0.30847 0.24341 -0.04449 0.27838 -0.28865 0.02647 1.18012 0.25429 0.24632
468 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99998
470 3 0.23552 -0.14528 0.07242 -0.22091 0.16327 -0.06814 -1.23616 -0.22625 -0.45209
471 0.23552 -0.14529 0.07242 -0.22091 0.16327 -0.06814 -1.23616 -0.22625 -0.45210
472 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00002
474 4 -0.22456 0.03549 -0.01441 0.21427 -0.07788 0.00444 0.68445 1.21216 0.27001
475 -0.22456 0.03549 -0.01441 0.21427 -0.07788 0.00444 0.68445 1.21215 0.27000
476 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 0.99999 0.99999
478 5 0.36227 -0.11024 0.02990 -0.36756 0.05483 -0.05833 -0.75281 -0.16235 -0.07191
479 0.36227 -0.11024 0.02990 -0.36756 0.05483 -0.05833 -0.75281 -0.16235 -0.07192
480 1.00000 1.00000 1.00000 1.00000 0.99999 1.00000 1.00000 1.00002 1.00009
482 6 -0.13129 0.13286 -0.00894 0.12147 -0.14315 -0.01183 1.14083 -0.33694 0.76757
483 -0.13129 0.13286 -0.00894 0.12147 -0.14315 -0.01183 1.14083 -0.33694 0.76756
484 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00000 1.00000 0.99999
486 7 0.01761 0.05427 -0.27372 0.03169 -0.07336 0.26925 -0.90003 0.32076 0.87471
487 0.01761 0.05427 -0.27372 0.03169 -0.07336 0.26925 -0.90004 0.32076 0.87472
488 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 0.99998 1.00001
490 8 0.04077 -0.07028 0.26180 0.06524 0.03048 -0.26442 0.99413 -0.47694 -0.50840
491 0.04077 -0.07028 0.26180 0.06524 0.03048 -0.26442 0.99412 -0.47694 -0.50840
492 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 1.00001 0.99999
494 9 -0.12242 0.14260 -0.01906 0.12865 -0.13744 0.01422 -0.64458 -1.06427 0.76013
495 -0.12242 0.14260 -0.01906 0.12865 -0.13744 0.01422 -0.64459 -1.06426 0.76012
496 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 0.99999 1.00000
498 10 0.21265 0.02734 0.05147 -0.18617 -0.12070 0.00835 -1.27474 0.20847 -0.01158
499 0.21265 0.02734 0.05147 -0.18617 -0.12070 0.00835 -1.27474 0.20846 -0.01159
500 1.00000 0.99998 1.00000 1.00000 1.00000 0.99999 1.00000 0.99996 1.00121
502 11 0.04230 0.09611 -0.13599 -0.01401 0.00203 0.16939 -0.62767 -1.27975 0.22237
503 0.04230 0.09611 -0.13599 -0.01401 0.00203 0.16939 -0.62767 -1.27976 0.22237
504 1.00000 1.00000 1.00000 1.00000 1.00001 1.00000 1.00000 1.00000 1.00001
506 12 -0.26857 0.46101 -0.09819 0.29087 -0.44766 0.01184 1.09796 -0.72359 -0.30455
507 -0.26856 0.46101 -0.09819 0.29087 -0.44766 0.01184 1.09795 -0.72360 -0.30456
508 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99999 1.00001 1.00002
510 13 0.19081 -0.09364 -0.18477 -0.17271 0.07485 0.20989 -0.15993 -0.03220 1.31455
511 0.19081 -0.09364 -0.18477 -0.17272 0.07485 0.20989 -0.15993 -0.03221 1.31455
512 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 1.00020 1.00000
514 14 -0.19507 0.08611 0.24877 0.19012 -0.08188 -0.25509 0.16897 0.03622 -0.74157
515 -0.19507 0.08611 0.24877 0.19012 -0.08188 -0.25509 0.16897 0.03621 -0.74157
516 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99990 1.00000
518 15 0.03761 0.06526 -0.17564 -0.17139 0.02027 0.07483 0.05250 -1.04481 0.84676
519 0.03761 0.06526 -0.17564 -0.17140 0.02027 0.07483 0.05250 -1.04481 0.84675
520 0.99999 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 1.00000 0.99999
522 16 0.10823 0.01417 0.16775 0.03409 -0.10773 -0.17063 -1.21049 -0.08064 -0.48278
523 0.10823 0.01417 0.16775 0.03409 -0.10773 -0.17063 -1.21050 -0.08064 -0.48278
524 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00001
526 17 0.06525 -0.15331 -0.11968 -0.15922 0.13342 0.00920 -0.23848 0.60314 1.48639
527 0.06525 -0.15331 -0.11968 -0.15922 0.13342 0.00920 -0.23847 0.60312 1.48638
528 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99998 1.00000
530 Analytical (upper) and numerical (lower) gradient of omega
531 2 -0.08700 0.21060 -0.02300 -0.00542 0.10924 0.05188 -0.19629 -0.48978 1.44601
532 -0.08700 0.21060 -0.02300 -0.00542 0.10924 0.05188 -0.19629 -0.48977 1.44601
533 1.00000 1.00000 1.00000 0.99996 1.00000 1.00000 1.00001 0.99999 1.00000
535 3 0.09884 -0.20647 -0.04318 0.01169 -0.17149 0.07208 -0.69351 0.09825 1.84710
536 0.09884 -0.20647 -0.04318 0.01169 -0.17149 0.07207 -0.69350 0.09825 1.84709
537 1.00000 1.00000 1.00000 1.00001 1.00000 1.00000 0.99998 1.00001 0.99999
539 4 -0.15717 0.07727 -0.03213 -0.13889 0.06283 0.01002 0.05810 -0.35055 1.42646
540 -0.15717 0.07727 -0.03213 -0.13889 0.06283 0.01002 0.05810 -0.35055 1.42646
541 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00000 1.00000
543 5 -0.12395 -0.19705 -0.25546 0.30469 -0.40365 0.01074 0.03573 -0.99548 1.87321
544 -0.12395 -0.19705 -0.25546 0.30469 -0.40365 0.01074 0.03573 -0.99548 1.87321
545 1.00001 1.00000 1.00000 0.99999 1.00000 0.99999 0.99998 1.00000 1.00000
547 6 -0.03171 0.24550 0.02025 -0.12106 0.11063 0.12793 -1.13482 -1.23912 1.14274
548 -0.03171 0.24550 0.02025 -0.12106 0.11063 0.12793 -1.13484 -1.23910 1.14274
549 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 0.99999 1.00000
551 7 -0.06300 0.12252 -0.16888 -0.09519 0.01842 -0.10001 -0.57764 -1.50012 -0.04425
552 -0.06300 0.12252 -0.16888 -0.09519 0.01842 -0.10001 -0.57764 -1.50011 -0.04425
553 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002
555 8 0.04447 -0.01964 0.08546 0.01861 -0.09588 0.19427 -0.45158 -1.22104 0.26245
556 0.04447 -0.01964 0.08546 0.01861 -0.09588 0.19427 -0.45158 -1.22103 0.26245
557 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999
559 9 -0.13345 0.13710 0.02656 -0.14940 0.11097 -0.02186 -0.48044 -0.63731 -1.29972
560 -0.13345 0.13710 0.02656 -0.14940 0.11097 -0.02186 -0.48044 -0.63730 -1.29972
561 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 0.99999 1.00000
563 10 0.28352 0.44673 0.11370 -0.12360 0.06882 -0.28529 -0.28682 -1.91076 -2.82487
564 0.28352 0.44673 0.11370 -0.12360 0.06882 -0.28529 -0.28681 -1.91075 -2.82489
565 1.00000 1.00000 1.00000 0.99999 1.00000 1.00000 0.99997 0.99999 1.00001
567 11 -0.09200 0.06200 -0.23339 0.01081 -0.00036 -0.14029 1.44120 -0.61102 0.55151
568 -0.09200 0.06200 -0.23339 0.01081 -0.00036 -0.14029 1.44119 -0.61102 0.55152
569 1.00000 1.00000 1.00000 1.00000 0.99987 1.00000 0.99999 1.00000 1.00001
571 12 0.18159 -0.27359 -0.23575 -0.16155 0.53320 -0.28050 1.86208 2.50439 0.76288
572 0.18158 -0.27359 -0.23575 -0.16155 0.53320 -0.28050 1.86212 2.50434 0.76289
573 0.99999 1.00001 1.00000 1.00001 0.99999 1.00000 1.00002 0.99998 1.00001
575 13 0.09197 -0.15531 0.01700 0.24301 -0.06954 -0.02869 1.35231 1.57833 0.20318
576 0.09197 -0.15531 0.01700 0.24301 -0.06954 -0.02869 1.35230 1.57834 0.20319
577 1.00000 1.00000 0.99999 1.00000 1.00000 1.00000 0.99999 1.00001 1.00002
579 14 -0.24370 0.05931 -0.04893 -0.17215 0.21954 0.00751 0.79356 1.27951 0.24331
580 -0.24370 0.05931 -0.04893 -0.17215 0.21954 0.00751 0.79357 1.27950 0.24330
581 1.00000 1.00000 1.00001 1.00000 1.00000 1.00000 1.00001 1.00000 0.99999
583 15 0.22787 -0.11161 -0.28503 0.02031 0.01173 0.10377 -0.33116 1.16452 1.45742
584 0.22787 -0.11161 -0.28503 0.02031 0.01173 0.10377 -0.33115 1.16451 1.45743
585 1.00000 1.00000 1.00000 0.99999 1.00000 1.00000 0.99999 0.99999 1.00001
587 16 -0.05212 0.04404 0.32469 -0.03884 0.06392 -0.03571 0.52739 0.80476 -1.45677
588 -0.05212 0.04404 0.32469 -0.03884 0.06392 -0.03571 0.52739 0.80475 -1.45676
589 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999 0.99999 0.99999
591 17 0.17102 -0.31024 0.04453 0.08742 0.06773 0.04155 0.47833 2.25957 -0.84013
592 0.17102 -0.31024 0.04453 0.08742 0.06773 0.04155 0.47832 2.25959 -0.84014
593 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 1.00001 1.00001
595 Calling CHECK_ECARTINT.
597 Virtual-chain energies:
599 EVDW= -3.549038E+01 WEIGHT= 1.000000D+00 (SC-SC)
600 EVDW2= 0.000000E+00 WEIGHT= 0.000000D+00 (SC-p)
601 EES= 0.000000E+00 WEIGHT= 0.000000D+00 (p-p)
602 EVDWPP= 0.000000E+00 WEIGHT= 0.000000D+00 (p-p VDW)
603 ESTR= 1.857123E+01 WEIGHT= 0.000000D+00 (stretching)
604 EBE= 0.000000E+00 WEIGHT= 0.000000D+00 (bending)
605 ESC= 5.355328E+01 WEIGHT= 0.000000D+00 (SC local)
606 ETORS= 0.000000E+00 WEIGHT= 0.000000D+00 (torsional)
607 ETORSD= 0.000000E+00 WEIGHT= 0.000000D+00 (double torsional)
608 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
609 ECORR4= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
610 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
611 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
612 EELLO= 0.000000E+00 WEIGHT= 0.000000D+00 (electrostatic-local)
613 ETURN3= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 3rd order)
614 ETURN4= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 4th order)
615 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
616 EDIHC= 0.000000E+00 (dihedral angle constraints)
617 ESS= -5.500000E+00 (disulfide-bridge intrinsic energy)
618 UCONST= 0.000000E+00 (Constraint energy)
619 ETOT= -3.549038E+01 (total)
620 1 0.00000 0.00000 0.00000
621 2 0.00000 0.00000 0.00000
622 3 0.00000 0.00000 0.00000
623 4 0.00000 0.00000 0.00000
624 5 0.00000 0.00000 0.00000
625 6 0.00000 0.00000 0.00000
626 7 0.00000 0.00000 0.00000
627 8 0.00000 0.00000 0.00000
628 9 0.00000 0.00000 0.00000
629 10 0.00000 0.00000 0.00000
630 11 0.00000 0.00000 0.00000
631 12 0.00000 0.00000 0.00000
632 13 0.00000 0.00000 0.00000
633 14 0.00000 0.00000 0.00000
634 15 0.00000 0.00000 0.00000
635 16 0.00000 0.00000 0.00000
636 17 0.00000 0.00000 0.00000
637 18 0.00000 0.00000 0.00000
639 Gradient in virtual-bond and SC vectors
641 0 0.00000E+00 0.00000E+00-3.55271E-10 0.00000E+00 0.00000E+00 0.00000E+00
642 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
643 NaN NaN -Infinity NaN NaN NaN
645 1-2.39151E-02-1.16421E-02 2.61802E-01 2.39151E-02 1.16421E-02-2.61802E-01
646 -2.39151E-02-1.16421E-02 2.61802E-01 2.39151E-02 1.16421E-02-2.61802E-01
647 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
649 2-2.65095E-01-2.29704E-01 5.50483E-01 1.15694E-02 9.48724E-02-9.16598E-02
650 -2.65095E-01-2.29704E-01 5.50483E-01 1.15694E-02 9.48724E-02-9.16598E-02
651 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
653 3 1.10970E-01 9.81528E-01-3.54706E-01-8.60747E-01-1.07253E+00 2.84949E+00
654 1.10970E-01 9.81528E-01-3.54706E-01-8.60747E-01-1.07253E+00 2.84949E+00
655 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
657 4 4.78539E-01 1.35953E+00-2.43322E+00-1.12562E+00-1.57768E+00 1.33736E+00
658 4.78539E-01 1.35953E+00-2.43322E+00-1.12562E+00-1.57768E+00 1.33736E+00
659 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
661 5 1.34091E+00-1.54607E+00-2.76652E+00-2.84536E+00 1.74670E+00 1.50684E+00
662 1.34091E+00-1.54607E+00-2.76652E+00-2.84536E+00 1.74670E+00 1.50684E+00
663 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
665 6 7.34243E-01-2.04902E+00-2.93979E+00-3.65710E-01 3.45535E-01 5.73949E-02
666 7.34243E-01-2.04902E+00-2.93979E+00-3.65710E-01 3.45535E-01 5.73949E-02
667 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
669 7 1.51959E+00-1.06446E+00-3.20817E+00-4.19449E-01 7.06181E-02 3.33669E-01
670 1.51959E+00-1.06446E+00-3.20817E+00-4.19449E-01 7.06181E-02 3.33669E-01
671 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
673 8 1.17292E+00-1.96136E+00-3.72774E+00-2.58022E-01 6.85048E-01 8.39816E-01
674 1.17292E+00-1.96136E+00-3.72774E+00-2.58022E-01 6.85048E-01 8.39816E-01
675 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
677 9 1.99147E+00-1.40547E+00-4.21963E+00-2.53448E-01 3.53366E-01 1.10117E-01
678 1.99147E+00-1.40547E+00-4.21963E+00-2.53448E-01 3.53366E-01 1.10117E-01
679 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
681 10 2.56487E+00-1.73581E+00-3.61085E+00-4.43607E-01 4.24139E-01-4.41783E-01
682 2.56487E+00-1.73581E+00-3.61085E+00-4.43607E-01 4.24139E-01-4.41783E-01
683 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
685 11 2.05532E+00-1.43129E+00-3.32699E+00 3.36917E-01 7.93817E-01-6.56672E-01
686 2.05532E+00-1.43129E+00-3.32699E+00 3.36917E-01 7.93817E-01-6.56672E-01
687 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
689 12 2.68737E+00-5.10665E-01-2.69936E+00-8.27678E-03-6.12278E-01-5.53990E-01
690 2.68737E+00-5.10665E-01-2.69936E+00-8.27678E-03-6.12278E-01-5.53990E-01
691 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
693 13 1.92060E+00 4.82286E-01-3.31603E+00 1.12496E+00-6.83366E-01-2.69600E-01
694 1.92060E+00 4.82286E-01-3.31603E+00 1.12496E+00-6.83366E-01-2.69600E-01
695 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
697 14 6.75513E-01 2.53797E-01 1.56100E-01 1.45771E+00-9.27618E-01-8.44107E+00
698 6.75513E-01 2.53797E-01 1.56100E-01 1.45771E+00-9.27618E-01-8.44107E+00
699 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
701 15 4.21583E-01 3.73695E-01 1.66207E-02 1.50333E-01 6.47743E-01 9.00175E-02
702 4.21583E-01 3.73695E-01 1.66207E-02 1.50333E-01 6.47743E-01 9.00176E-02
703 1.00000E+00 1.00000E+00 9.99998E-01 1.00000E+00 1.00000E+00 9.99998E-01
705 16-1.22808E+00-3.30471E-01 3.36544E-01 2.17272E+00 7.06493E-01-4.08773E-02
706 -1.22801E+00-3.30442E-01 3.36524E-01 2.17265E+00 7.06462E-01-4.08526E-02
707 1.00006E+00 1.00009E+00 1.00006E+00 1.00003E+00 1.00004E+00 1.00060E+00
709 17 3.07949E-02-1.83191E-01 6.10671E-01-8.89821E-01 1.20160E+00-1.16578E+00
710 3.07966E-02-1.83176E-01 6.10629E-01-8.89761E-01 1.20153E+00-1.16571E+00
711 9.99947E-01 1.00008E+00 1.00007E+00 1.00007E+00 1.00006E+00 1.00006E+00
713 18 0.00000E+00 0.00000E+00 0.00000E+00 3.07949E-02-1.83191E-01 6.10671E-01
714 0.00000E+00 0.00000E+00 0.00000E+00 3.07966E-02-1.83176E-01 6.10629E-01
715 NaN NaN NaN 9.99947E-01 1.00008E+00 1.00007E+00
717 Processor 0 is finishing work.
718 Total time 3.239699999994627E-002 sec