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 05:04:12 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= 0.145810 (p-p electr)
81 WVDWPP= 0.145810 (p-p VDW)
82 WBOND= 1.000000 (stretching)
83 WANG= 1.956840 (bending)
84 WSCLOC= 0.170100 (SC local)
85 WTOR= 2.046980 (torsional)
86 WTORD= 1.696240 (double torsional)
87 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
88 WEL_LOC= 1.218370 (multi-body 3-rd order)
89 WCORR4= 1.846150 (multi-body 4th order)
90 WCORR5= 0.027300 (multi-body 5th order)
91 WCORR6= 0.007410 (multi-body 6th order)
92 WSCCOR= 1.000000 (back-scloc correlation)
93 WTURN3= 2.913860 (turns, 3rd order)
94 WTURN4= 0.731780 (turns, 4th order)
95 WTURN6= 0.023910 (turns, 6th order)
97 Hydrogen-bonding correlation between contact pairs of peptide groups
99 Scaling factor of 1,4 SC-p interactions: 0.400
100 General scaling factor of SC-p interactions: 1.000
102 Energy-term weights (scaled):
104 WSCC= 1.000000 (SC-SC)
105 WSCP= 2.794050 (SC-p)
106 WELEC= 0.145810 (p-p electr)
107 WVDWPP= 0.145810 (p-p VDW)
108 WBOND= 1.000000 (stretching)
109 WANG= 1.956840 (bending)
110 WSCLOC= 0.170100 (SC local)
111 WTOR= 2.046980 (torsional)
112 WTORD= 1.696240 (double torsional)
113 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
114 WEL_LOC= 1.218370 (multi-body 3-rd order)
115 WCORR4= 1.846150 (multi-body 4th order)
116 WCORR5= 0.027300 (multi-body 5th order)
117 WCORR6= 0.007410 (multi-body 6th order)
118 WSCCOR= 1.000000 (back-scloc correlatkion)
119 WTURN3= 2.913860 (turns, 3rd order)
120 WTURN4= 0.731780 (turns, 4th order)
121 WTURN6= 0.023910 (turns, 6th order)
122 Reference temperature for weights calculation: 300.000000000000
123 Parameters of the SS-bond potential:
124 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
125 11.0000000000000 AKCT 12.0000000000000
126 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
128 EBR -5.50000000000000 SS_DEPTH -6.90133843152500
150 Boundaries in phi angle sampling:
169 NZ_START= 1 NZ_END= 18
171 Initial geometry will be read in.
173 Geometry of the virtual chain.
174 Res d Theta Gamma Dsc Alpha Beta
175 GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
176 ALA 2 3.800 0.000 0.000 0.743 110.000 -120.000
177 ALA 3 3.800 90.000 0.000 0.743 110.000 -120.000
178 ALA 4 3.800 90.000 180.000 0.743 110.000 -120.000
179 CYS 5 3.800 90.000 180.000 1.237 100.000 -120.000
180 ALA 6 3.800 90.000 180.000 0.743 110.000 -120.000
181 ALA 7 3.800 90.000 180.000 0.743 100.000 -120.000
182 ALA 8 3.800 90.000 180.000 0.743 110.000 -120.000
183 ALA 9 3.800 90.000 180.000 0.743 110.000 -120.000
184 ALA 10 3.800 90.000 180.000 0.743 110.000 -120.000
185 ALA 11 3.800 90.000 180.000 0.743 110.000 -120.000
186 ALA 12 3.800 90.000 180.000 0.743 110.000 -120.000
187 ALA 13 3.800 90.000 180.000 0.743 100.000 -120.000
188 CYS 14 3.800 90.000 180.000 1.237 110.000 -120.000
189 ALA 15 3.800 90.000 180.000 0.743 100.000 -120.000
190 ALA 16 3.800 90.000 180.000 0.743 110.000 -120.000
191 ALA 17 3.800 90.000 180.000 0.743 110.000 -120.000
192 GLY 18 3.800 90.000 180.000 0.000 0.000 0.000
194 The chain contains 2 disulfide-bridging cysteines.
196 Running with dynamic disulfide-bond formation
197 Processor 0 CG group 0 absolute rank 0 nhpb
198 0 link_start= 1 link_end 0
201 ********************************************************************************
202 Processor 0: end reading molecular data.
203 ********************************************************************************
206 Checking energy gradient calculation.
208 ********************************************************************************
210 nset 0 nfrag 0 npair 0 nfrag_back 0
213 alpha-carbon coordinates centroid coordinates
215 GLY( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
216 ALA( 2) 3.80000 0.00000 0.00000 3.73284 0.42654 0.60465
217 ALA( 3) 3.80000 -3.80000 0.00000 3.37346 -3.73284 -0.60465
218 ALA( 4) 7.60000 -3.80000 0.00000 7.53284 -3.37346 0.60465
219 CYS( 5) 7.60000 -7.60000 0.00000 7.01741 -7.32119 -1.05500
220 ALA( 6) 11.40000 -7.60000 0.00000 11.33284 -7.17346 0.60465
221 ALA( 7) 11.40000 -11.40000 0.00000 11.05007 -11.23253 -0.63368
222 ALA( 8) 15.20000 -11.40000 0.00000 15.13284 -10.97346 0.60465
223 ALA( 9) 15.20000 -15.20000 0.00000 14.77346 -15.13284 -0.60465
224 ALA( 10) 19.00000 -15.20000 0.00000 18.93284 -14.77346 0.60465
225 ALA( 11) 19.00000 -19.00000 0.00000 18.57346 -18.93284 -0.60465
226 ALA( 12) 22.80000 -19.00000 0.00000 22.73284 -18.57346 0.60465
227 ALA( 13) 22.80000 -22.80000 0.00000 22.45007 -22.63253 -0.63368
228 CYS( 14) 26.60000 -22.80000 0.00000 26.48819 -22.08987 1.00667
229 ALA( 15) 26.60000 -26.60000 0.00000 26.25007 -26.43253 -0.63368
230 ALA( 16) 30.40000 -26.60000 0.00000 30.33284 -26.17346 0.60465
231 ALA( 17) 30.40000 -30.40000 0.00000 29.97346 -30.33284 -0.60465
232 GLY( 18) 34.20000 -30.40000 0.00000 34.20000 -30.40000 0.00000
234 Geometry of the virtual chain.
235 Res d Theta Gamma Dsc Alpha Beta
236 GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
237 ALA 2 3.800 0.000 0.000 0.743 110.000 -120.000
238 ALA 3 3.800 90.000 0.000 0.743 110.000 -120.000
239 ALA 4 3.800 90.000 180.000 0.743 110.000 -120.000
240 CYS 5 3.800 90.000 180.000 1.237 100.000 -120.000
241 ALA 6 3.800 90.000 180.000 0.743 110.000 -120.000
242 ALA 7 3.800 90.000 180.000 0.743 100.000 -120.000
243 ALA 8 3.800 90.000 180.000 0.743 110.000 -120.000
244 ALA 9 3.800 90.000 180.000 0.743 110.000 -120.000
245 ALA 10 3.800 90.000 180.000 0.743 110.000 -120.000
246 ALA 11 3.800 90.000 180.000 0.743 110.000 -120.000
247 ALA 12 3.800 90.000 180.000 0.743 110.000 -120.000
248 ALA 13 3.800 90.000 180.000 0.743 100.000 -120.000
249 CYS 14 3.800 90.000 180.000 1.237 110.000 -120.000
250 ALA 15 3.800 90.000 180.000 0.743 100.000 -120.000
251 ALA 16 3.800 90.000 180.000 0.743 110.000 -120.000
252 ALA 17 3.800 90.000 180.000 0.743 110.000 -120.000
253 GLY 18 3.800 90.000 180.000 0.000 180.000 180.000
254 dyn_ssbond_ene -1.212205582757399E-004
256 Virtual-chain energies:
258 EVDW= -1.784028E+01 WEIGHT= 1.000000E+00 (SC-SC)
259 EVDW2= 2.118779E+01 WEIGHT= 2.794050E+00 (SC-p)
260 EES= -8.122745E+00 WEIGHT= 1.458100E-01 (p-p)
261 EVDWPP= -2.540621E+01 WEIGHT= 1.458100E-01 (p-p VDW)
262 ESTR= 4.237046E-27 WEIGHT= 1.000000E+00 (stretching)
263 EBE= -1.185178E+00 WEIGHT= 1.956840E+00 (bending)
264 ESC= 1.520408E+02 WEIGHT= 1.701000E-01 (SC local)
265 ETORS= 0.000000E+00 WEIGHT= 2.046980E+00 (torsional)
266 ETORSD= -2.194244E+00 WEIGHT= 1.696240E+00 (double torsional)
267 EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
268 ECORR4= -5.324225E+00 WEIGHT= 1.846150E+00 (multi-body)
269 ECORR5= 2.317900E+01 WEIGHT= 2.730000E-02 (multi-body)
270 ECORR6= 1.215220E+01 WEIGHT= 7.410000E-03 (multi-body)
271 EELLO= 3.759544E+01 WEIGHT= 1.218370E+00 (electrostatic-local)
272 ETURN3= -3.193381E+00 WEIGHT= 2.913860E+00 (turns, 3rd order)
273 ETURN4= 1.424793E+01 WEIGHT= 7.317800E-01 (turns, 4th order)
274 ETURN6= 0.000000E+00 WEIGHT= 2.391000E-02 (turns, 6th order)
275 ESCCOR= 7.779132E+00 WEIGHT= 1.000000E+00 (backbone-rotamer corr)
276 EDIHC= 0.000000E+00 (dihedral angle constraints)
277 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
278 UCONST= 0.000000E+00 (Constraint energy)
279 ETOT= 1.018907E+02 (total)
280 Uconst 0.000000000000000E+000 Uconst_back 0.000000000000000E+000
282 Geometry of the virtual chain.
283 Res d Theta Gamma Dsc Alpha Beta
284 GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
285 ALA 2 3.800 0.000 0.000 0.743 110.000 -120.000
286 ALA 3 3.800 90.000 0.000 0.743 110.000 -120.000
287 ALA 4 3.800 90.000 180.000 0.743 110.000 -120.000
288 CYS 5 3.800 90.000 180.000 1.237 100.000 -120.000
289 ALA 6 3.800 90.000 180.000 0.743 110.000 -120.000
290 ALA 7 3.800 90.000 180.000 0.743 100.000 -120.000
291 ALA 8 3.800 90.000 180.000 0.743 110.000 -120.000
292 ALA 9 3.800 90.000 180.000 0.743 110.000 -120.000
293 ALA 10 3.800 90.000 180.000 0.743 110.000 -120.000
294 ALA 11 3.800 90.000 180.000 0.743 110.000 -120.000
295 ALA 12 3.800 90.000 180.000 0.743 110.000 -120.000
296 ALA 13 3.800 90.000 180.000 0.743 100.000 -120.000
297 CYS 14 3.800 90.000 180.000 1.237 110.000 -120.000
298 ALA 15 3.800 90.000 180.000 0.743 100.000 -120.000
299 ALA 16 3.800 90.000 180.000 0.743 110.000 -120.000
300 ALA 17 3.800 90.000 180.000 0.743 110.000 -120.000
301 GLY 18 3.800 90.000 180.000 0.000 180.000 180.000
302 Calling CHECK_ECARTINT.
303 dyn_ssbond_ene -1.212205582757399E-004
305 Virtual-chain energies:
307 EVDW= -1.784028E+01 WEIGHT= 1.000000E+00 (SC-SC)
308 EVDW2= 2.118779E+01 WEIGHT= 2.794050E+00 (SC-p)
309 EES= -8.122745E+00 WEIGHT= 1.458100E-01 (p-p)
310 EVDWPP= -2.540621E+01 WEIGHT= 1.458100E-01 (p-p VDW)
311 ESTR= 4.237046E-27 WEIGHT= 1.000000E+00 (stretching)
312 EBE= -1.185178E+00 WEIGHT= 1.956840E+00 (bending)
313 ESC= 1.520408E+02 WEIGHT= 1.701000E-01 (SC local)
314 ETORS= 0.000000E+00 WEIGHT= 2.046980E+00 (torsional)
315 ETORSD= -2.194244E+00 WEIGHT= 1.696240E+00 (double torsional)
316 EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
317 ECORR4= -5.324225E+00 WEIGHT= 1.846150E+00 (multi-body)
318 ECORR5= 2.317900E+01 WEIGHT= 2.730000E-02 (multi-body)
319 ECORR6= 1.215220E+01 WEIGHT= 7.410000E-03 (multi-body)
320 EELLO= 3.759544E+01 WEIGHT= 1.218370E+00 (electrostatic-local)
321 ETURN3= -3.193381E+00 WEIGHT= 2.913860E+00 (turns, 3rd order)
322 ETURN4= 1.424793E+01 WEIGHT= 7.317800E-01 (turns, 4th order)
323 ETURN6= 0.000000E+00 WEIGHT= 2.391000E-02 (turns, 6th order)
324 ESCCOR= 7.779132E+00 WEIGHT= 1.000000E+00 (backbone-rotamer corr)
325 EDIHC= 0.000000E+00 (dihedral angle constraints)
326 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
327 UCONST= 0.000000E+00 (Constraint energy)
328 ETOT= 1.018907E+02 (total)
331 1 0.00000 0.00000 0.00000
332 2 0.00000 0.00000 0.00000
333 3 0.00000 0.00000 0.00000
334 4 0.00000 0.00000 0.00000
335 5 0.00000 0.00000 0.00000
336 6 0.00000 0.00000 0.00000
337 7 0.00000 0.00000 0.00000
338 8 0.00000 0.00000 0.00000
339 9 0.00000 0.00000 0.00000
340 10 0.00000 0.00000 0.00000
341 11 0.00000 0.00000 0.00000
342 12 0.00000 0.00000 0.00000
343 13 0.00000 0.00000 0.00000
344 14 0.00000 0.00000 0.00000
345 15 0.00000 0.00000 0.00000
346 16 0.00000 0.00000 0.00000
347 17 0.00000 0.00000 0.00000
348 18 0.00000 0.00000 0.00000
350 Gradient in virtual-bond and SC vectors
352 dyn_ssbond_ene -1.212205582757399E-004
353 dyn_ssbond_ene -1.212205582757399E-004
354 dyn_ssbond_ene -1.212205582757399E-004
355 dyn_ssbond_ene -1.212205582757399E-004
356 dyn_ssbond_ene -1.212205582757399E-004
357 dyn_ssbond_ene -1.212205582757399E-004
358 dyn_ssbond_ene -1.212205582757399E-004
359 dyn_ssbond_ene -1.212205582757399E-004
360 dyn_ssbond_ene -1.212205582757399E-004
361 dyn_ssbond_ene -1.212205582757399E-004
362 dyn_ssbond_ene -1.212205582757399E-004
363 dyn_ssbond_ene -1.212205582757399E-004
364 0 1.42109E-09 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
365 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
366 Infinity NaN NaN NaN NaN NaN
368 dyn_ssbond_ene -1.212205582757399E-004
369 dyn_ssbond_ene -1.212205582757399E-004
370 dyn_ssbond_ene -1.212205582757399E-004
371 dyn_ssbond_ene -1.212205582757399E-004
372 dyn_ssbond_ene -1.212205582757399E-004
373 dyn_ssbond_ene -1.212205582757399E-004
374 dyn_ssbond_ene -1.212205582757399E-004
375 dyn_ssbond_ene -1.212205582757399E-004
376 dyn_ssbond_ene -1.212205582757399E-004
377 dyn_ssbond_ene -1.212205582757399E-004
378 dyn_ssbond_ene -1.212205582757399E-004
379 dyn_ssbond_ene -1.212205582757399E-004
380 1-1.74349E+00 5.18417E+00-2.08101E+00 5.07964E-01 3.52529E-01 1.84397E-01
381 -1.74349E+00 5.18417E+00-2.08101E+00 5.07964E-01 3.52529E-01 1.84397E-01
382 1.00000E+00 1.00000E+00 9.99997E-01 1.00000E+00 1.00000E+00 1.00000E+00
384 dyn_ssbond_ene -1.212205582757399E-004
385 dyn_ssbond_ene -1.212205582757399E-004
386 dyn_ssbond_ene -1.212205582757399E-004
387 dyn_ssbond_ene -1.212205582757399E-004
388 dyn_ssbond_ene -1.212205582757399E-004
389 dyn_ssbond_ene -1.212205582757399E-004
390 dyn_ssbond_ene -1.212205582757399E-004
391 dyn_ssbond_ene -1.212205582757399E-004
392 dyn_ssbond_ene -1.212205582757399E-004
393 dyn_ssbond_ene -1.212205582757399E-004
394 dyn_ssbond_ene -1.212205582757399E-004
395 dyn_ssbond_ene -1.212205582757399E-004
396 2-1.16404E+01 7.19505E+00 2.70513E+00-2.56188E+00-6.28518E-01 3.50568E-01
397 -1.16404E+01 7.19505E+00 2.70514E+00-2.56188E+00-6.28518E-01 3.50568E-01
398 1.00000E+00 1.00000E+00 9.99998E-01 1.00000E+00 1.00000E+00 1.00000E+00
400 dyn_ssbond_ene -1.212205582757399E-004
401 dyn_ssbond_ene -1.212205582757399E-004
402 dyn_ssbond_ene -1.212205582757399E-004
403 dyn_ssbond_ene -1.212205582757399E-004
404 dyn_ssbond_ene -1.212205582757399E-004
405 dyn_ssbond_ene -1.212205582757399E-004
406 dyn_ssbond_ene -1.212205582757399E-004
407 dyn_ssbond_ene -1.212205582757399E-004
408 dyn_ssbond_ene -1.212205582757399E-004
409 dyn_ssbond_ene -1.212205582757399E-004
410 dyn_ssbond_ene -1.212205582757399E-004
411 dyn_ssbond_ene -1.212205582757399E-004
412 3-7.27366E+00 1.22950E+01-9.21906E-01 5.08876E-01 1.95471E+00-2.42307E-01
413 -7.27366E+00 1.22950E+01-9.21903E-01 5.08888E-01 1.95471E+00-2.42307E-01
414 1.00000E+00 1.00000E+00 1.00000E+00 9.99978E-01 1.00000E+00 1.00000E+00
416 dyn_ssbond_ene -1.212205582757399E-004
417 dyn_ssbond_ene -1.212205582757399E-004
418 dyn_ssbond_ene -1.212205582757399E-004
419 dyn_ssbond_ene -1.212205582757399E-004
420 dyn_ssbond_ene -1.212205582757399E-004
421 dyn_ssbond_ene -1.212205582757399E-004
422 dyn_ssbond_ene -1.212205582757399E-004
423 dyn_ssbond_ene -1.212205582757399E-004
424 dyn_ssbond_ene -1.212205582757399E-004
425 dyn_ssbond_ene -1.212205582757399E-004
426 dyn_ssbond_ene -1.212205582757399E-004
427 dyn_ssbond_ene -1.212205582757399E-004
428 4-1.08763E+01 1.04145E+01 7.05762E-01-2.67909E+00-1.31645E+00-2.07874E+00
429 -1.08763E+01 1.04145E+01 7.05759E-01-2.67909E+00-1.31645E+00-2.07874E+00
430 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
432 dyn_ssbond_ene -1.212203002155275E-004
433 dyn_ssbond_ene -1.212208163365449E-004
434 dyn_ssbond_ene -1.212207368175458E-004
435 dyn_ssbond_ene -1.212203797341455E-004
436 dyn_ssbond_ene -1.212205450305021E-004
437 dyn_ssbond_ene -1.212205715208689E-004
438 dyn_ssbond_ene -1.212203436549044E-004
439 dyn_ssbond_ene -1.212207728931174E-004
440 dyn_ssbond_ene -1.212205026409908E-004
441 dyn_ssbond_ene -1.212206139067858E-004
442 dyn_ssbond_ene -1.212208650285028E-004
443 dyn_ssbond_ene -1.212202515289574E-004
444 5-1.71104E+01 9.34099E+00 1.37349E-01-4.41128E+00 9.43293E-01 6.64912E+00
445 -1.71104E+01 9.34100E+00 1.37355E-01-4.41130E+00 9.43287E-01 6.64915E+00
446 9.99998E-01 9.99998E-01 9.99958E-01 9.99995E-01 1.00001E+00 9.99995E-01
448 dyn_ssbond_ene -1.212203002155275E-004
449 dyn_ssbond_ene -1.212208163365449E-004
450 dyn_ssbond_ene -1.212207368175458E-004
451 dyn_ssbond_ene -1.212203797341455E-004
452 dyn_ssbond_ene -1.212205450305021E-004
453 dyn_ssbond_ene -1.212205715208689E-004
454 dyn_ssbond_ene -1.212205582757399E-004
455 dyn_ssbond_ene -1.212205582757399E-004
456 dyn_ssbond_ene -1.212205582757399E-004
457 dyn_ssbond_ene -1.212205582757399E-004
458 dyn_ssbond_ene -1.212205582757399E-004
459 dyn_ssbond_ene -1.212205582757399E-004
460 6-1.24113E+01 8.10754E+00 1.14610E+00-1.22273E+01-3.30263E+00 9.06444E-01
461 -1.24113E+01 8.10756E+00 1.14609E+00-1.22273E+01-3.30263E+00 9.06444E-01
462 9.99998E-01 9.99998E-01 1.00001E+00 1.00000E+00 1.00000E+00 1.00000E+00
464 dyn_ssbond_ene -1.212203002155275E-004
465 dyn_ssbond_ene -1.212208163365451E-004
466 dyn_ssbond_ene -1.212207368175458E-004
467 dyn_ssbond_ene -1.212203797341455E-004
468 dyn_ssbond_ene -1.212205450305021E-004
469 dyn_ssbond_ene -1.212205715208689E-004
470 dyn_ssbond_ene -1.212205582757399E-004
471 dyn_ssbond_ene -1.212205582757399E-004
472 dyn_ssbond_ene -1.212205582757399E-004
473 dyn_ssbond_ene -1.212205582757399E-004
474 dyn_ssbond_ene -1.212205582757399E-004
475 dyn_ssbond_ene -1.212205582757399E-004
476 7-7.45920E+00 1.26658E+01-5.84631E-01 1.78806E+00 2.78456E+00-2.95300E-01
477 -7.45923E+00 1.26658E+01-5.84650E-01 1.78806E+00 2.78482E+00-2.95293E-01
478 9.99997E-01 9.99999E-01 9.99967E-01 1.00000E+00 9.99907E-01 1.00002E+00
480 dyn_ssbond_ene -1.212203002155275E-004
481 dyn_ssbond_ene -1.212208163365449E-004
482 dyn_ssbond_ene -1.212207368175459E-004
483 dyn_ssbond_ene -1.212203797341455E-004
484 dyn_ssbond_ene -1.212205450305021E-004
485 dyn_ssbond_ene -1.212205715208689E-004
486 dyn_ssbond_ene -1.212205582757399E-004
487 dyn_ssbond_ene -1.212205582757399E-004
488 dyn_ssbond_ene -1.212205582757399E-004
489 dyn_ssbond_ene -1.212205582757399E-004
490 dyn_ssbond_ene -1.212205582757399E-004
491 dyn_ssbond_ene -1.212205582757399E-004
492 8-1.26335E+01 7.55790E+00 4.32051E-01-1.54499E+00-1.07541E+00 6.68456E-01
493 -1.26336E+01 7.55792E+00 4.32050E-01-1.54499E+00-1.07541E+00 6.68456E-01
494 9.99998E-01 9.99998E-01 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
496 dyn_ssbond_ene -1.212203002155275E-004
497 dyn_ssbond_ene -1.212208163365449E-004
498 dyn_ssbond_ene -1.212207368175458E-004
499 dyn_ssbond_ene -1.212203797341455E-004
500 dyn_ssbond_ene -1.212205450305021E-004
501 dyn_ssbond_ene -1.212205715208689E-004
502 dyn_ssbond_ene -1.212205582757399E-004
503 dyn_ssbond_ene -1.212205582757399E-004
504 dyn_ssbond_ene -1.212205582757399E-004
505 dyn_ssbond_ene -1.212205582757399E-004
506 dyn_ssbond_ene -1.212205582757399E-004
507 dyn_ssbond_ene -1.212205582757399E-004
508 9-7.55860E+00 1.26320E+01-4.29428E-01 7.61680E-01 1.69973E+00-4.28855E-01
509 -7.55862E+00 1.26320E+01-4.29429E-01 7.61681E-01 1.69973E+00-4.28855E-01
510 9.99997E-01 9.99999E-01 9.99997E-01 1.00000E+00 1.00000E+00 1.00000E+00
512 dyn_ssbond_ene -1.212203002155275E-004
513 dyn_ssbond_ene -1.212208163365449E-004
514 dyn_ssbond_ene -1.212207368175458E-004
515 dyn_ssbond_ene -1.212203797341455E-004
516 dyn_ssbond_ene -1.212205450305021E-004
517 dyn_ssbond_ene -1.212205715208689E-004
518 dyn_ssbond_ene -1.212205582757399E-004
519 dyn_ssbond_ene -1.212205582757399E-004
520 dyn_ssbond_ene -1.212205582757399E-004
521 dyn_ssbond_ene -1.212205582757399E-004
522 dyn_ssbond_ene -1.212205582757399E-004
523 dyn_ssbond_ene -1.212205582757399E-004
524 10-1.26280E+01 7.55615E+00 4.29762E-01-1.69205E+00-7.56982E-01 4.26542E-01
525 -1.26280E+01 7.55617E+00 4.29761E-01-1.69205E+00-7.56982E-01 4.26542E-01
526 9.99998E-01 9.99998E-01 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
528 dyn_ssbond_ene -1.212203002155275E-004
529 dyn_ssbond_ene -1.212208163365449E-004
530 dyn_ssbond_ene -1.212207368175458E-004
531 dyn_ssbond_ene -1.212203797341455E-004
532 dyn_ssbond_ene -1.212205450305021E-004
533 dyn_ssbond_ene -1.212205715208689E-004
534 dyn_ssbond_ene -1.212205582757399E-004
535 dyn_ssbond_ene -1.212205582757399E-004
536 dyn_ssbond_ene -1.212205582757399E-004
537 dyn_ssbond_ene -1.212205582757399E-004
538 dyn_ssbond_ene -1.212205582757399E-004
539 dyn_ssbond_ene -1.212205582757399E-004
540 11-7.52400E+00 1.26239E+01-4.62928E-01 7.57607E-01 1.70207E+00-4.43111E-01
541 -7.52403E+00 1.26240E+01-4.62929E-01 7.57607E-01 1.70207E+00-4.43111E-01
542 9.99997E-01 9.99999E-01 9.99997E-01 1.00000E+00 1.00000E+00 1.00000E+00
544 dyn_ssbond_ene -1.212203002155275E-004
545 dyn_ssbond_ene -1.212208163365449E-004
546 dyn_ssbond_ene -1.212207368175458E-004
547 dyn_ssbond_ene -1.212203797341455E-004
548 dyn_ssbond_ene -1.212205450305021E-004
549 dyn_ssbond_ene -1.212205715208689E-004
550 dyn_ssbond_ene -1.212205582757399E-004
551 dyn_ssbond_ene -1.212205582757399E-004
552 dyn_ssbond_ene -1.212205582757399E-004
553 dyn_ssbond_ene -1.212205582757399E-004
554 dyn_ssbond_ene -1.212205582757399E-004
555 dyn_ssbond_ene -1.212205582757399E-004
556 12-1.22023E+01 8.04684E+00 4.74392E-01-2.46935E+00-6.58314E-01-3.27295E-01
557 -1.22023E+01 8.04686E+00 4.74387E-01-2.46935E+00-6.58314E-01-3.27295E-01
558 9.99998E-01 9.99998E-01 1.00001E+00 1.00000E+00 1.00000E+00 1.00000E+00
560 dyn_ssbond_ene -1.212203002155275E-004
561 dyn_ssbond_ene -1.212208163365449E-004
562 dyn_ssbond_ene -1.212207368175458E-004
563 dyn_ssbond_ene -1.212203797341455E-004
564 dyn_ssbond_ene -1.212205450305021E-004
565 dyn_ssbond_ene -1.212205715208689E-004
566 dyn_ssbond_ene -1.212205582757399E-004
567 dyn_ssbond_ene -1.212205582757399E-004
568 dyn_ssbond_ene -1.212205582757399E-004
569 dyn_ssbond_ene -1.212205582757399E-004
570 dyn_ssbond_ene -1.212205582757399E-004
571 dyn_ssbond_ene -1.212205582757399E-004
572 13-8.05648E+00 1.07398E+01-2.82845E-01 1.81165E+00 3.56088E+00 4.79524E-01
573 -8.05651E+00 1.07398E+01-2.82843E-01 1.81165E+00 3.56088E+00 4.79524E-01
574 9.99997E-01 9.99998E-01 1.00001E+00 1.00000E+00 1.00000E+00 1.00000E+00
576 dyn_ssbond_ene -1.212205582757399E-004
577 dyn_ssbond_ene -1.212205582757399E-004
578 dyn_ssbond_ene -1.212205582757399E-004
579 dyn_ssbond_ene -1.212205582757399E-004
580 dyn_ssbond_ene -1.212205582757399E-004
581 dyn_ssbond_ene -1.212205582757399E-004
582 dyn_ssbond_ene -1.212199125315703E-004
583 dyn_ssbond_ene -1.212212040271847E-004
584 dyn_ssbond_ene -1.212207424173909E-004
585 dyn_ssbond_ene -1.212203741323063E-004
586 dyn_ssbond_ene -1.212204980202443E-004
587 dyn_ssbond_ene -1.212206185317819E-004
588 14 2.27508E+00 6.66126E+01-7.26727E+00 2.10526E+01 3.72340E+01-5.51040E+01
589 2.27508E+00 6.66126E+01-7.26727E+00 2.10526E+01 3.72340E+01-5.51041E+01
590 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
592 dyn_ssbond_ene -1.212205582757399E-004
593 dyn_ssbond_ene -1.212205582757399E-004
594 dyn_ssbond_ene -1.212205582757399E-004
595 dyn_ssbond_ene -1.212205582757399E-004
596 dyn_ssbond_ene -1.212205582757399E-004
597 dyn_ssbond_ene -1.212205582757399E-004
598 dyn_ssbond_ene -1.212205582757399E-004
599 dyn_ssbond_ene -1.212205582757399E-004
600 dyn_ssbond_ene -1.212205582757399E-004
601 dyn_ssbond_ene -1.212205582757399E-004
602 dyn_ssbond_ene -1.212205582757399E-004
603 dyn_ssbond_ene -1.212205582757399E-004
604 15-7.08428E+00 1.22839E+01-6.31136E-01 2.28991E+01 7.84185E+01-9.15701E+00
605 -7.08428E+00 1.22839E+01-6.31137E-01 2.28991E+01 7.84185E+01-9.15701E+00
606 1.00000E+00 1.00000E+00 9.99998E-01 1.00000E+00 1.00000E+00 1.00000E+00
608 dyn_ssbond_ene -1.212205582757399E-004
609 dyn_ssbond_ene -1.212205582757399E-004
610 dyn_ssbond_ene -1.212205582757399E-004
611 dyn_ssbond_ene -1.212205582757399E-004
612 dyn_ssbond_ene -1.212205582757399E-004
613 dyn_ssbond_ene -1.212205582757399E-004
614 dyn_ssbond_ene -1.212205582757399E-004
615 dyn_ssbond_ene -1.212205582757399E-004
616 dyn_ssbond_ene -1.212205582757399E-004
617 dyn_ssbond_ene -1.212205582757399E-004
618 dyn_ssbond_ene -1.212205582757399E-004
619 dyn_ssbond_ene -1.212205582757399E-004
620 16-1.12777E+01 6.99092E+00-1.34157E+00-1.34165E+00-1.25815E+00 7.41408E-01
621 -1.12777E+01 6.99092E+00-1.34158E+00-1.34165E+00-1.25815E+00 7.41408E-01
622 1.00000E+00 1.00000E+00 9.99996E-01 1.00000E+00 1.00000E+00 1.00000E+00
624 dyn_ssbond_ene -1.212205582757399E-004
625 dyn_ssbond_ene -1.212205582757399E-004
626 dyn_ssbond_ene -1.212205582757399E-004
627 dyn_ssbond_ene -1.212205582757399E-004
628 dyn_ssbond_ene -1.212205582757399E-004
629 dyn_ssbond_ene -1.212205582757399E-004
630 dyn_ssbond_ene -1.212205582757399E-004
631 dyn_ssbond_ene -1.212205582757399E-004
632 dyn_ssbond_ene -1.212205582757399E-004
633 dyn_ssbond_ene -1.212205582757399E-004
634 dyn_ssbond_ene -1.212205582757399E-004
635 dyn_ssbond_ene -1.212205582757399E-004
636 17-4.50061E+00 5.63307E+00 1.69471E+00 1.02393E+00 3.88236E+00-1.51025E-01
637 -4.50061E+00 5.63307E+00 1.69471E+00 1.02393E+00 3.88236E+00-1.51025E-01
638 1.00000E+00 1.00000E+00 9.99997E-01 1.00000E+00 1.00000E+00 1.00000E+00
640 dyn_ssbond_ene -1.212205582757399E-004
641 dyn_ssbond_ene -1.212205582757399E-004
642 dyn_ssbond_ene -1.212205582757399E-004
643 dyn_ssbond_ene -1.212205582757399E-004
644 dyn_ssbond_ene -1.212205582757399E-004
645 dyn_ssbond_ene -1.212205582757399E-004
646 dyn_ssbond_ene -1.212205582757399E-004
647 dyn_ssbond_ene -1.212205582757399E-004
648 dyn_ssbond_ene -1.212205582757399E-004
649 dyn_ssbond_ene -1.212205582757399E-004
650 dyn_ssbond_ene -1.212205582757399E-004
651 dyn_ssbond_ene -1.212205582757399E-004
652 18 0.00000E+00 0.00000E+00 0.00000E+00 3.07274E-01-1.55217E-01-2.42152E-02
653 0.00000E+00 0.00000E+00 0.00000E+00 3.07274E-01-1.55217E-01-2.42152E-02
654 NaN NaN NaN 1.00000E+00 1.00000E+00 1.00000E+00
656 CG processor 0 is finishing work.
657 Total wall clock time 0.101562500000000 sec