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 SCCOR parameter file : /users/czarek/UNRES/GIT/unres/PARAM/sccor_pdb_shelly.dat
20 Bond & inertia constant file : /users/czarek/UNRES/GIT/unres/PARAM/bond.parm
21 Bending parameter file :
22 /users/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm
23 Rotamer parameter file :
24 /users/czarek/UNRES/GIT/unres/PARAM/scgauss.parm
26 /users/czarek/UNRES/GIT/unres/PARAM/patterns.cart
27 --------------------------------------------------------------------------------
28 ********************************************************************************
29 United-residue force field calculation - parallel job.
30 ********************************************************************************
31 ### LAST MODIFIED 03/28/12 23:29 by czarek
32 ++++ Compile info ++++
34 compiled Fri Feb 15 08:14:44 2013
35 compiled by czarek@piasek3
37 OS release: 2.6.32-42-generic
38 OS version: #96-Ubuntu SMP Wed Aug 15 19:37:37 UTC 2012
40 INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
43 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
44 FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...
45 FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
46 FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...
47 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...
50 object = unres.o arcos.o cartprint.o chainbuild...
51 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...
52 GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...
53 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...
54 E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...
55 ++++ End of compile info ++++
57 Potential is GB , exponents are 6 12
59 Disulfide bridge parameters:
60 S-S bridge energy: -5.50
61 d0cm: 3.78 akcm: 15.10
62 akth: 11.00 akct: 12.00
63 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
64 MPI: node= 0 iseed(4)= 0 0 -16
66 ran_num 6.422640197456531E-013
72 Time limit (min): 960.0
74 Library routine used to diagonalize matrices.
76 Energy-term weights (unscaled):
78 WSCC= 1.000000 (SC-SC)
80 WELEC= 0.000000 (p-p electr)
81 WVDWPP= 0.000000 (p-p VDW)
82 WBOND= 0.000000 (stretching)
83 WANG= 0.000000 (bending)
84 WSCLOC= 0.000000 (SC local)
85 WTOR= 0.000000 (torsional)
86 WTORD= 0.000000 (double torsional)
87 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
88 WEL_LOC= 0.000000 (multi-body 3-rd order)
89 WCORR4= 0.000000 (multi-body 4th order)
90 WCORR5= 0.000000 (multi-body 5th order)
91 WCORR6= 0.000000 (multi-body 6th order)
92 WSCCOR= 0.000000 (back-scloc correlation)
93 WTURN3= 0.000000 (turns, 3rd order)
94 WTURN4= 0.000000 (turns, 4th order)
95 WTURN6= 0.000000 (turns, 6th order)
96 Scaling factor of 1,4 SC-p interactions: 0.400
97 General scaling factor of SC-p interactions: 1.000
99 Energy-term weights (scaled):
101 WSCC= 1.000000 (SC-SC)
102 WSCP= 0.000000 (SC-p)
103 WELEC= 0.000000 (p-p electr)
104 WVDWPP= 0.000000 (p-p VDW)
105 WBOND= 0.000000 (stretching)
106 WANG= 0.000000 (bending)
107 WSCLOC= 0.000000 (SC local)
108 WTOR= 0.000000 (torsional)
109 WTORD= 0.000000 (double torsional)
110 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
111 WEL_LOC= 0.000000 (multi-body 3-rd order)
112 WCORR4= 0.000000 (multi-body 4th order)
113 WCORR5= 0.000000 (multi-body 5th order)
114 WCORR6= 0.000000 (multi-body 6th order)
115 WSCCOR= 0.000000 (back-scloc correlatkion)
116 WTURN3= 0.000000 (turns, 3rd order)
117 WTURN4= 0.000000 (turns, 4th order)
118 WTURN6= 0.000000 (turns, 6th order)
119 Reference temperature for weights calculation: 300.000000000000
120 Parameters of the SS-bond potential:
121 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
122 11.0000000000000 AKCT 12.0000000000000
123 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
125 EBR -5.50000000000000 SS_DEPTH -6.90133843152500
127 PDB data will be read from file ss.pdb
129 Backbone and SC coordinates as read from the PDB
130 1 10 GLY 18.887 -10.163 -10.608 18.887 -10.163 -10.608
131 2 9 ALA 18.562 -9.885 -6.834 18.353 -9.134 -6.608
132 3 9 ALA 16.754 -11.361 -3.915 16.860 -12.098 -3.836
133 4 9 ALA 16.762 -9.897 -0.433 16.145 -9.572 -0.328
134 5 1 CYS 15.755 -12.524 2.082 16.051 -13.633 1.487
135 6 9 ALA 15.104 -12.916 5.816 14.965 -12.382 6.257
136 7 9 ALA 12.233 -15.298 5.159 11.752 -15.096 4.590
137 8 9 ALA 12.615 -18.906 4.131 12.996 -18.890 4.861
138 9 9 ALA 9.909 -21.356 3.181 9.333 -20.985 3.212
139 10 9 ALA 10.743 -20.954 -0.478 10.850 -20.324 -0.915
140 11 9 ALA 12.566 -23.869 -1.971 12.731 -24.062 -2.616
141 12 9 ALA 15.810 -21.927 -1.726 15.774 -21.687 -2.426
142 13 9 ALA 18.582 -20.075 0.198 19.150 -20.569 0.255
143 14 1 CYS 19.577 -16.394 -0.296 18.494 -15.682 -0.508
144 15 9 ALA 22.406 -14.224 1.116 23.137 -14.120 1.199
145 16 9 ALA 22.651 -10.366 0.632 22.481 -9.688 0.945
146 17 9 ALA 25.991 -8.590 0.178 26.589 -8.669 0.306
147 18 10 GLY 26.757 -7.435 -3.316 26.757 -7.435 -3.316
148 nsup= 18 nstart_sup= 1
151 Geometry of the virtual chain.
152 Res d Theta Gamma Dsc Alpha Beta
153 GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
154 ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902
155 ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306
156 ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108
157 CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565
158 ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329
159 ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931
160 ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360
161 ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141
162 ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303
163 ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909
164 ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619
165 ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009
166 CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166
167 ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633
168 ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437
169 ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120
170 GLY 18 3.759 115.636 105.386 0.000 0.000 0.000
191 Boundaries in phi angle sampling:
210 NZ_START= 1 NZ_END= 18
213 Geometry of the virtual chain.
214 Res d Theta Gamma Dsc Alpha Beta
215 GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
216 ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902
217 ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306
218 ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108
219 CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565
220 ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329
221 ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931
222 ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360
223 ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141
224 ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303
225 ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909
226 ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619
227 ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009
228 CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166
229 ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633
230 ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437
231 ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120
232 GLY 18 3.759 115.636 105.386 0.000 0.000 0.000
234 The chain contains 2 disulfide-bridging cysteines.
236 Running with dynamic disulfide-bond formation
237 Processor 0 CG group 0 absolute rank 0 nhpb
238 0 link_start= 1 link_end 0
241 ********************************************************************************
242 Processor 0: end reading molecular data.
243 ********************************************************************************
246 Checking energy gradient calculation.
248 ********************************************************************************
250 nset 0 nfrag 0 npair 0 nfrag_back 0
253 alpha-carbon coordinates centroid coordinates
255 GLY( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
256 ALA( 2) -0.32500 0.27800 3.77400 -0.53400 1.02900 4.00000
257 ALA( 3) -2.13300 -1.19800 6.69300 -2.02700 -1.93500 6.77200
258 ALA( 4) -2.12500 0.26600 10.17500 -2.74200 0.59100 10.28000
259 CYS( 5) -3.13200 -2.36100 12.69000 -2.83600 -3.47000 12.09500
260 ALA( 6) -3.78300 -2.75300 16.42400 -3.92200 -2.21900 16.86500
261 ALA( 7) -6.65400 -5.13500 15.76700 -7.13500 -4.93300 15.19800
262 ALA( 8) -6.27200 -8.74300 14.73900 -5.89100 -8.72700 15.46900
263 ALA( 9) -8.97800 -11.19300 13.78900 -9.55400 -10.82200 13.82000
264 ALA( 10) -8.14400 -10.79100 10.13000 -8.03700 -10.16100 9.69300
265 ALA( 11) -6.32100 -13.70600 8.63700 -6.15600 -13.89900 7.99200
266 ALA( 12) -3.07700 -11.76400 8.88200 -3.11300 -11.52400 8.18200
267 ALA( 13) -0.30500 -9.91200 10.80600 0.26300 -10.40600 10.86300
268 CYS( 14) 0.69000 -6.23100 10.31200 -0.39300 -5.51900 10.10000
269 ALA( 15) 3.51900 -4.06100 11.72400 4.25000 -3.95700 11.80700
270 ALA( 16) 3.76400 -0.20300 11.24000 3.59400 0.47500 11.55300
271 ALA( 17) 7.10400 1.57300 10.78600 7.70200 1.49400 10.91400
272 GLY( 18) 7.87000 2.72800 7.29200 7.87000 2.72800 7.29200
274 Geometry of the virtual chain.
275 Res d Theta Gamma Dsc Alpha Beta
276 GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
277 ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902
278 ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306
279 ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108
280 CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565
281 ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329
282 ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931
283 ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360
284 ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141
285 ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303
286 ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909
287 ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619
288 ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009
289 CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166
290 ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633
291 ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437
292 ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120
293 GLY 18 3.759 115.636 105.386 0.000 180.000 180.000
294 SSBOND_E_FORM 1.00 300.0 5 14
295 -2.45807230412659 1.80470453017382 1.51703832903295
296 1.36361780614768 -1.07966110591645 -8.24037709937597
297 -0.583413722888288 2.94514699746781 0.324010167381677
298 0.909409858784598 -0.290847491518841 -3.27083700293583
299 dyn_ssbond_ene -6.26042659661812
300 SSBOND_FORM 1.00 300.0 5 14
302 Virtual-chain energies:
304 EVDW= -3.549037E+01 WEIGHT= 1.000000E+00 (SC-SC)
305 EVDW2= 0.000000E+00 WEIGHT= 0.000000E+00 (SC-p)
306 EES= 0.000000E+00 WEIGHT= 0.000000E+00 (p-p)
307 EVDWPP= 0.000000E+00 WEIGHT= 0.000000E+00 (p-p VDW)
308 ESTR= 1.857136E+01 WEIGHT= 0.000000E+00 (stretching)
309 EBE= 0.000000E+00 WEIGHT= 0.000000E+00 (bending)
310 ESC= 5.355337E+01 WEIGHT= 0.000000E+00 (SC local)
311 ETORS= 0.000000E+00 WEIGHT= 0.000000E+00 (torsional)
312 ETORSD= 0.000000E+00 WEIGHT= 0.000000E+00 (double torsional)
313 EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
314 ECORR4= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
315 ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
316 ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
317 EELLO= 0.000000E+00 WEIGHT= 0.000000E+00 (electrostatic-local)
318 ETURN3= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 3rd order)
319 ETURN4= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 4th order)
320 ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order)
321 ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+00 (backbone-rotamer corr)
322 EDIHC= 0.000000E+00 (dihedral angle constraints)
323 ESS= -5.500000E+00 (disulfide-bridge intrinsic energy)
324 UCONST= 0.000000E+00 (Constraint energy)
325 ETOT= -3.549037E+01 (total)
326 Uconst 0.000000000000000E+000 Uconst_back 0.000000000000000E+000
328 Geometry of the virtual chain.
329 Res d Theta Gamma Dsc Alpha Beta
330 GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
331 ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902
332 ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306
333 ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108
334 CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565
335 ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329
336 ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931
337 ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360
338 ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141
339 ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303
340 ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909
341 ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619
342 ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009
343 CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166
344 ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633
345 ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437
346 ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120
347 GLY 18 3.759 115.636 105.386 0.000 180.000 180.000
348 Calling CHECK_ECARTINT.
349 -2.45807230412659 1.80470453017382 1.51703832903295
350 1.36361780614768 -1.07966110591645 -8.24037709937597
351 -0.583413722888288 2.94514699746781 0.324010167381677
352 0.909409858784598 -0.290847491518841 -3.27083700293583
353 dyn_ssbond_ene -6.26042659661812
355 Virtual-chain energies:
357 EVDW= -3.549037E+01 WEIGHT= 1.000000E+00 (SC-SC)
358 EVDW2= 0.000000E+00 WEIGHT= 0.000000E+00 (SC-p)
359 EES= 0.000000E+00 WEIGHT= 0.000000E+00 (p-p)
360 EVDWPP= 0.000000E+00 WEIGHT= 0.000000E+00 (p-p VDW)
361 ESTR= 1.857136E+01 WEIGHT= 0.000000E+00 (stretching)
362 EBE= 0.000000E+00 WEIGHT= 0.000000E+00 (bending)
363 ESC= 5.355337E+01 WEIGHT= 0.000000E+00 (SC local)
364 ETORS= 0.000000E+00 WEIGHT= 0.000000E+00 (torsional)
365 ETORSD= 0.000000E+00 WEIGHT= 0.000000E+00 (double torsional)
366 EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
367 ECORR4= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
368 ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
369 ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
370 EELLO= 0.000000E+00 WEIGHT= 0.000000E+00 (electrostatic-local)
371 ETURN3= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 3rd order)
372 ETURN4= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 4th order)
373 ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order)
374 ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+00 (backbone-rotamer corr)
375 EDIHC= 0.000000E+00 (dihedral angle constraints)
376 ESS= -5.500000E+00 (disulfide-bridge intrinsic energy)
377 UCONST= 0.000000E+00 (Constraint energy)
378 ETOT= -3.549037E+01 (total)
381 1 0.00000 0.00000 0.00000
382 2 0.00000 0.00000 0.00000
383 3 0.00000 0.00000 0.00000
384 4 0.00000 0.00000 0.00000
385 5 0.00000 0.00000 0.00000
386 6 0.00000 0.00000 0.00000
387 7 0.00000 0.00000 0.00000
388 8 0.00000 0.00000 0.00000
389 9 0.00000 0.00000 0.00000
390 10 0.00000 0.00000 0.00000
391 11 0.00000 0.00000 0.00000
392 12 0.00000 0.00000 0.00000
393 13 0.00000 0.00000 0.00000
394 14 0.00000 0.00000 0.00000
395 15 0.00000 0.00000 0.00000
396 16 0.00000 0.00000 0.00000
397 17 0.00000 0.00000 0.00000
398 18 0.00000 0.00000 0.00000
400 Gradient in virtual-bond and SC vectors
402 -5.30343170176062 3.55140758761203 3.02387792575158
403 2.82132574149277 -2.00727956280365 -16.6814439972252
404 -1.44578264686287 5.85075012714655 0.657311949122939
405 2.15449883331367 -6.235903949315585E-002 -6.74296779838069
406 dyn_ssbond_ene -6.26042659661812
407 -8.14879109939467 5.29811064505025 4.53071752247023
408 4.27903367683787 -2.93489801969087 -25.1225108950744
409 -2.30815157083746 8.75635325682529 0.990613730864206
410 3.39958780784275 0.166129412532525 -10.2150985938256
411 dyn_ssbond_ene -6.26042659661811
412 -10.9941504970287 7.04481370248847 6.03755711918887
413 5.73674161218297 -3.86251647657807 -33.5635777929237
414 -3.17052049481205 11.6619563865040 1.32391551260547
415 4.64467678237184 0.394617864558206 -13.6872293892704
416 dyn_ssbond_ene -6.26042659661811
417 -13.8395098946628 8.79151675992668 7.54439671590751
418 7.19444954752807 -4.79013493346528 -42.0046446907729
419 -4.03288941878664 14.5675595161828 1.65721729434674
420 5.88976575690091 0.623106316583891 -17.1593601847153
421 dyn_ssbond_ene -6.26042659661812
422 -16.6848692922968 10.5382198173649 9.05123631262612
423 8.65215748287311 -5.71775339035253 -50.4457115886220
424 -4.89525834276121 17.4731626458615 1.99051907608794
425 7.13485473142997 0.851594768609562 -20.6314909801601
426 dyn_ssbond_ene -6.26042659661812
427 -19.5302286899308 12.2849228748031 10.5580759093447
428 10.1098654182182 -6.64537184723979 -58.8867784864711
429 -5.75762726673577 20.3787657755402 2.32382085782915
430 8.37994370595903 1.08008322063523 -24.1036217756049
431 dyn_ssbond_ene -6.26042659661812
432 -22.3755880875648 14.0316259322413 12.0649155060634
433 11.5675733535633 -7.57299030412700 -67.3278453843204
434 -6.61999619071036 23.2843689052190 2.65712263957041
435 9.62503268048810 1.30857167266091 -27.5757525710498
436 dyn_ssbond_ene -6.26042659661812
437 -25.2209474851989 15.7783289896795 13.5717551027820
438 13.0252812889083 -8.50060876101421 -75.7689122821696
439 -7.48236511468494 26.1899720348977 2.99042442131167
440 10.8701216550172 1.53706012468660 -31.0478833664946
441 dyn_ssbond_ene -6.26042659661812
442 -28.0663068828329 17.5250320471177 15.0785946995006
443 14.4829892242534 -9.42822721790141 -84.2099791800188
444 -8.34473403865953 29.0955751645765 3.32372620305294
445 12.1152106295462 1.76554857671228 -34.5200141619395
446 dyn_ssbond_ene -6.26042659661812
447 -30.9116662804669 19.2717351045560 16.5854342962193
448 15.9406971595985 -10.3558456747886 -92.6510460778680
449 -9.20710296263411 32.0011782942552 3.65702798479420
450 13.3602996040753 1.99403702873797 -37.9921449573843
451 dyn_ssbond_ene -6.26042659661812
452 -33.7570256781010 21.0184381619942 18.0922738929379
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1398 275.412698821269 -175.471910646180 -1595.16095377314
1399 -162.708769257043 549.198535429771 62.9847450913101
1400 234.986086296885 42.6649322742528 -656.031456105652
1401 dyn_ssbond_ene -6.26042659661812
1402 -540.230998467148 331.931582366370 286.309722140012
1403 276.870417752841 -176.399549241189 -1603.60202125419
1404 -163.571140349022 552.104138503726 63.3180469135412
1405 236.231226066394 42.8934700500308 -659.503557508805
1406 dyn_ssbond_ene -6.26042659661812
1407 -543.076358028259 333.678285710271 287.816561266443
1408 278.328127821564 -177.327170734857 -1612.04308812119
1409 -164.433509063916 555.009741845439 63.6513485490559
1410 237.476325042324 43.1219691763332 -662.975682418667
1411 dyn_ssbond_ene -6.26042659661812
1412 -545.921717262316 335.424988481260 289.323401333448
1413 279.785833623310 -178.254786154797 -1620.48415504988
1414 -165.295878196917 557.915344763082 63.9846504770241
1415 238.721404014749 43.3504469534004 -666.447819100073
1416 dyn_ssbond_ene -6.26042659661812
1417 -548.767076388587 337.171691092874 290.830241877406
1418 281.243541291203 -179.182405355411 -1628.92521618617
1419 -166.158246799653 560.820947763697 64.3179526404169
1420 239.966495726901 43.5789381860958 -669.919947648708
1421 dyn_ssbond_ene -6.26042659661812
1422 15 4.21583E-01 3.73695E-01 1.66207E-02 1.50333E-01 6.47743E-01 9.00175E-02
1423 4.21583E-01 3.73695E-01 1.66207E-02 1.50333E-01 6.47743E-01 9.00175E-02
1424 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
1426 -551.612436057477 338.918394596149 292.337080526884
1427 282.701249493751 -180.110023068289 -1637.36628884555
1428 -167.020616044806 563.726551022442 64.6512540404999
1429 241.211581962917 43.8074238565962 -673.392080691483
1430 dyn_ssbond_ene -6.26042659661812
1431 -554.457795446138 340.665097660728 293.843920121247
1432 284.158957449784 -181.037641497213 -1645.80735574458
1433 -167.882984948216 566.632154164279 64.9845558162988
1434 242.456670961594 44.0359123421867 -676.864211486971
1435 dyn_ssbond_ene -6.26042659661812
1436 -557.303154852746 342.411800711026 295.350759720321
1437 285.616665364441 -181.965259982063 -1654.24842264124
1438 -168.745353892755 569.537757281800 65.3178576039825
1439 243.701759911975 44.2644007606474 -680.336342282373
1440 dyn_ssbond_ene -6.26042659661812
1441 -560.148514236169 344.158503772890 296.857599312781
1442 287.074373313629 -182.892878438122 -1662.68948953911
1443 -169.607722804571 572.443360414453 65.6511593831470
1444 244.946848920069 44.4928892432896 -683.808473078542
1445 dyn_ssbond_ene -6.26042659661812
1446 -562.993873648015 345.905206825903 298.364438913759
1447 288.532081235132 -183.820496895837 -1671.13055643694
1448 -170.470091740705 575.348963541157 65.9844611674650
1449 246.191937861033 44.7213776646986 -687.280603873264
1450 dyn_ssbond_ene -6.26042659661812
1451 -565.839233044739 347.651909883011 299.871278507447
1452 289.989789171647 -184.748115350790 -1679.57162334009
1453 -171.332460670622 578.254566668259 66.3177629469543
1454 247.437026835519 44.9498661160007 -690.752734676738
1455 dyn_ssbond_ene -6.26042659661812
1456 -568.684592443283 349.398612940779 301.378118107196
1457 291.447497105822 -185.675733809612 -1688.01269023264
1458 -172.194829588654 581.160169800514 66.6510647309475
1459 248.682115810091 45.1783545687500 -694.224865464154
1460 dyn_ssbond_ene -6.26042659661812
1461 -571.529952030780 351.145315975188 302.884957862348
1462 292.905204978438 -186.603352209195 -1696.45375703093
1463 -173.057198238764 584.065773134781 66.9843664775676
1464 249.927204518506 45.4068427454838 -697.696996238070
1465 dyn_ssbond_ene -6.26042659661812
1466 -574.375311238554 352.892019055654 304.391797300633
1467 294.362912976505 -187.530970723400 -1704.89482402834
1468 -173.919567436613 586.971376059865 67.3176682944325
1469 251.172293759147 45.6353314727946 -701.169127055046
1470 dyn_ssbond_ene -6.26042659661812
1471 -577.220670523860 354.638722189661 305.898636785659
1472 295.820621075438 -188.458589024439 -1713.33589088854
1473 -174.781936164370 589.876979241424 67.6509700522312
1474 252.417383006431 45.8638202391838 -704.641257838153
1475 dyn_ssbond_ene -6.26042659661812
1476 -580.066030033818 356.385425170530 307.405476494072
1477 297.278328847197 -189.386207637174 -1721.77695782404
1478 -175.644305284561 592.782582319223 67.9842718579146
1479 253.662471708209 46.0923083768512 -708.113388645935
1480 dyn_ssbond_ene -6.26042659661812
1481 -582.911389227717 358.132128137219 308.912316274900
1482 298.736036836590 -190.313826105015 -1730.21802469345
1483 -176.506674257686 595.688185415314 68.3175735914160
1484 254.907560892697 46.3207970656059 -711.585519377575
1485 dyn_ssbond_ene -6.26042659661812
1486 16-1.22808E+00-3.30471E-01 3.36544E-01 2.17272E+00 7.06493E-01-4.08773E-02
1487 -1.22808E+00-3.30471E-01 3.36544E-01 2.17272E+00 7.06493E-01-4.08773E-02
1488 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
1490 -585.756748829086 359.878831285408 310.419155687508
1491 300.193744717888 -191.241444550947 -1738.65909161973
1492 -177.369043132507 598.593788578582 68.6508754213956
1493 256.152649657271 46.5492852809069 -715.057650236829
1494 dyn_ssbond_ene -6.26042659661812
1495 -588.602108224167 361.625534344694 311.925995282757
1496 301.651452657996 -192.169063001148 -1747.10015851985
1497 -178.231412052977 601.499391710638 68.9841772011504
1498 257.397738636644 46.7777737397282 -718.529781034586
1499 dyn_ssbond_ene -6.26042659661812
1500 -591.447467624355 363.372237400285 313.432834880945
1501 303.109160588579 -193.096681464721 -1755.54122541543
1502 -179.093780980457 604.404994837939 69.3174789848781
1503 258.642827606329 47.0062621849583 -722.001911827719
1504 dyn_ssbond_ene -6.26042659661812
1505 -594.292827018597 365.118940458943 314.939674476124
1506 304.566868527077 -194.024299920612 -1763.98229231402
1507 -179.956149902053 607.310597968290 69.6507807655945
1508 259.887916587654 47.2347506429516 -725.474042625818
1509 dyn_ssbond_ene -6.26042659661812
1510 -597.138186419624 366.865643515162 316.446514074382
1511 306.024576459269 -194.951918378495 -1772.42335921113
1512 -180.818518828406 610.216201097296 69.9840825483606
1513 261.133005555388 47.4632390890096 -728.946173418609
1514 dyn_ssbond_ene -6.26042659661812
1515 -599.983545818170 368.612346572077 317.953353670816
1516 307.482284393495 -195.879536836183 -1780.86442610983
1517 -181.680887754367 613.121804225950 70.3173843302170
1518 262.378094527604 47.6917275383818 -732.418304215035
1519 dyn_ssbond_ene -6.26042659661812
1520 -602.828905214892 370.359049630039 319.460193267820
1521 308.939992329960 -196.807155292269 -1789.30549300683
1522 -182.543256676355 616.027407356653 70.6506861118431
1523 263.623183504446 47.9202159930610 -735.890435009499
1524 dyn_ssbond_ene -6.26042659661812
1525 -605.674264607456 372.105752691963 320.967032862580
1526 310.397700279623 -197.734773731904 -1797.74655991462
1527 -183.405625589870 618.933010493079 70.9839878900936
1528 264.868272493724 48.1487044658627 -739.362565805256
1529 dyn_ssbond_ene -6.26042659661812
1530 -608.519624010161 373.852455744915 322.473872461257
1531 311.855408200650 -198.662392206044 -1806.18762680253
1532 -184.267994524304 621.838613616011 71.3172896753256
1533 266.113361453504 48.3771928971125 -742.834696600390
1534 dyn_ssbond_ene -6.26042659661812
1535 -611.364983413324 375.599158794393 323.980712067355
1536 313.313116126813 -199.590010681188 -1814.62869369734
1537 -185.130363463666 624.744216737729 71.6505914615419
1538 267.358450423445 48.6056813373476 -746.306827394556
1539 dyn_ssbond_ene -6.26042659661812
1540 -614.210342805431 377.345861859792 325.487551654694
1541 314.770824071341 -200.517629119817 -1823.06976059823
1542 -185.992732372253 627.649819875368 71.9838932388081
1543 268.603539402562 48.8341698011636 -749.778958191280
1544 dyn_ssbond_ene -6.26042659661812
1545 -617.055702205029 379.092564914301 326.994391261146
1546 316.228532004226 -201.445247566336 -1831.51082744764
1547 -186.855101284880 630.555423011333 72.3171950197289
1548 269.848628381285 49.0626582606299 -753.251088982117
1549 dyn_ssbond_ene -6.26042659661812
1550 17 3.07949E-02-1.83191E-01 6.10671E-01-8.89821E-01 1.20160E+00-1.16578E+00
1551 3.07949E-02-1.83191E-01 6.10671E-01-8.89821E-01 1.20160E+00-1.16578E+00
1552 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
1554 -619.901061600699 380.839267974668 328.501230848132
1555 317.686239942033 -202.372866033590 -1839.95189439393
1556 -187.717470220202 633.461026134725 72.6504968022903
1557 271.093717351621 49.2911467052158 -756.723219782170
1558 dyn_ssbond_ene -6.26042659661812
1559 -622.746420998334 382.585971032107 330.008070444850
1560 319.143947877378 -203.300484490478 -1848.39296129177
1561 -188.579839144177 636.366629264404 72.9837985840316
1562 272.338806326150 49.5196351572415 -760.195350577616
1563 dyn_ssbond_ene -6.26042659661812
1564 -625.591780395968 384.332674089545 331.514910041569
1565 320.601655812723 -204.228102947365 -1856.83402818962
1566 -189.442208068152 639.272232394083 73.3171003657728
1567 273.583895300679 49.7481236092672 -763.667481373061
1568 dyn_ssbond_ene -6.26042659661812
1569 -628.437139793603 386.079377146984 333.021749638288
1570 322.059363748069 -205.155721404252 -1865.27509508747
1571 -190.304576992126 642.177835523761 73.6504021475141
1572 274.828984275208 49.9766120612929 -767.139612168506
1573 dyn_ssbond_ene -6.26042659661812
1574 -631.282499191237 387.826080204422 334.528589235006
1575 323.517071683414 -206.083339861139 -1873.71616198532
1576 -191.166945916101 645.083438653440 73.9837039292553
1577 276.074073249738 50.2051005133186 -770.611742963951
1578 dyn_ssbond_ene -6.26042659661812
1579 -634.127858588871 389.572783261860 336.035428831725
1580 324.974779618759 -207.010958318026 -1882.15722888317
1581 -192.029314840075 647.989041783119 74.3170057109966
1582 277.319162224267 50.4335889653442 -774.083873759396
1583 dyn_ssbond_ene -6.26042659661812
1584 -636.973217986506 391.319486319299 337.542268428444
1585 326.432487554104 -207.938576774913 -1890.59829578102
1586 -192.891683764050 650.894644912797 74.6503074927378
1587 278.564251198796 50.6620774173699 -777.556004554842
1588 dyn_ssbond_ene -6.26042659661812
1589 -639.818577381587 393.066189378584 339.049108023693
1590 327.890195494212 -208.866195225114 -1899.03936268113
1591 -193.754052684520 653.800248044854 74.9836092724926
1592 279.809340178169 50.8905658761912 -781.028135352599
1593 dyn_ssbond_ene -6.26042659661812
1594 -642.663936781775 394.812892434175 340.555947621881
1595 329.347903424795 -209.793813688688 -1907.48042957672
1596 -194.616421611999 656.705851172154 75.3169110562204
1597 281.054429147854 51.1190543214213 -784.500266145732
1598 dyn_ssbond_ene -6.26042659661812
1599 -645.509296176016 396.559595492833 342.062787217060
1600 330.805611363293 -210.721432144578 -1915.92149647531
1601 -195.478790533596 659.611454302505 75.6502128369368
1602 282.299518129179 51.3475427794146 -787.972396943831
1603 dyn_ssbond_ene -6.26042659661812
1604 -648.354655577043 398.306298549052 343.569626815318
1605 332.263319295485 -211.649050602462 -1924.36256337242
1606 -196.341159459948 662.517057431512 75.9835146197029
1607 283.544607096912 51.5760312254726 -791.444527736622
1608 dyn_ssbond_ene -6.26042659661812
1609 -651.200014975589 400.053001605967 345.076466411753
1610 333.721027229711 -212.576669060149 -1932.80363027112
1611 -197.203528385909 665.422660560166 76.3168164015593
1612 284.789696069129 51.8045196748448 -794.916658533048
1613 dyn_ssbond_ene -6.26042659661812
1614 18 0.00000E+00 0.00000E+00 0.00000E+00 3.07949E-02-1.83191E-01 6.10671E-01
1615 0.00000E+00 0.00000E+00 0.00000E+00 3.07949E-02-1.83191E-01 6.10671E-01
1616 NaN NaN NaN 1.00000E+00 1.00000E+00 1.00000E+00
1618 CG processor 0 is finishing work.
1619 Total wall clock time 4.687500000000000E-002 sec