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 Nov 9 14:19:03 2012
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 =========================== Parameters of the MD run ===========================
79 positions: angstrom, time: 48.9 fs
80 velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2
81 energy: kcal/mol, temperature: K
83 Number of time steps: 5000
84 Initial time step of numerical integration: 0.01000 natural units
86 Maximum acceleration threshold to reduce the time step/increase split number: 5.00000
87 Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000
88 Maximum velocity threshold to reduce velocities: 20.00000
89 Frequency of property output: 1
90 Frequency of coordinate output: 300
91 Microcanonical mode calculation
93 ===== Calculation restarted ====
96 ============================== End of MD run setup =============================
99 Energy-term weights (unscaled):
101 WSCC= 1.352790 (SC-SC)
102 WSCP= 1.593040 (SC-p)
103 WELEC= 0.715340 (p-p electr)
104 WVDWPP= 0.113710 (p-p VDW)
105 WBOND= 1.000000 (stretching)
106 WANG= 1.138730 (bending)
107 WSCLOC= 0.162580 (SC local)
108 WTOR= 1.985990 (torsional)
109 WTORD= 1.570690 (double torsional)
110 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
111 WEL_LOC= 0.160360 (multi-body 3-rd order)
112 WCORR4= 0.428870 (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 correlation)
116 WTURN3= 1.687220 (turns, 3rd order)
117 WTURN4= 0.662300 (turns, 4th order)
118 WTURN6= 0.000000 (turns, 6th order)
120 Hydrogen-bonding correlation between contact pairs of peptide groups
122 Scaling factor of 1,4 SC-p interactions: 0.400
123 General scaling factor of SC-p interactions: 1.000
125 Energy-term weights (scaled):
127 WSCC= 1.352790 (SC-SC)
128 WSCP= 1.593040 (SC-p)
129 WELEC= 0.715340 (p-p electr)
130 WVDWPP= 0.113710 (p-p VDW)
131 WBOND= 1.000000 (stretching)
132 WANG= 1.138730 (bending)
133 WSCLOC= 0.162580 (SC local)
134 WTOR= 1.985990 (torsional)
135 WTORD= 1.570690 (double torsional)
136 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
137 WEL_LOC= 0.160360 (multi-body 3-rd order)
138 WCORR4= 0.428870 (multi-body 4th order)
139 WCORR5= 0.000000 (multi-body 5th order)
140 WCORR6= 0.000000 (multi-body 6th order)
141 WSCCOR= 0.000000 (back-scloc correlatkion)
142 WTURN3= 1.687220 (turns, 3rd order)
143 WTURN4= 0.662300 (turns, 4th order)
144 WTURN6= 0.000000 (turns, 6th order)
145 Reference temperature for weights calculation: 300.000000000000
146 Parameters of the SS-bond potential:
147 D0CM 3.78000000000000 AKCM 11.1621168104436 AKTH
148 8.13134337184633 AKCT 8.87055640565054
149 V1SS -0.798350076508549 V2SS 5.62541118725005 V3SS
151 EBR -5.50000000000000 SS_DEPTH -5.46701011744817
153 PDB data will be read from file ss.pdb
155 Backbone and SC coordinates as read from the PDB
156 1 10 GLY 18.887 -10.163 -10.608 18.887 -10.163 -10.608
157 2 9 ALA 18.562 -9.885 -6.834 18.353 -9.134 -6.608
158 3 9 ALA 16.754 -11.361 -3.915 16.860 -12.098 -3.836
159 4 9 ALA 16.762 -9.897 -0.433 16.145 -9.572 -0.328
160 5 1 CYS 15.755 -12.524 2.082 16.051 -13.633 1.487
161 6 9 ALA 15.104 -12.916 5.816 14.965 -12.382 6.257
162 7 9 ALA 12.233 -15.298 5.159 11.752 -15.096 4.590
163 8 9 ALA 12.615 -18.906 4.131 12.996 -18.890 4.861
164 9 9 ALA 9.909 -21.356 3.181 9.333 -20.985 3.212
165 10 9 ALA 10.743 -20.954 -0.478 10.850 -20.324 -0.915
166 11 9 ALA 12.566 -23.869 -1.971 12.731 -24.062 -2.616
167 12 9 ALA 15.810 -21.927 -1.726 15.774 -21.687 -2.426
168 13 9 ALA 18.582 -20.075 0.198 19.150 -20.569 0.255
169 14 1 CYS 19.577 -16.394 -0.296 18.494 -15.682 -0.508
170 15 9 ALA 22.406 -14.224 1.116 23.137 -14.120 1.199
171 16 9 ALA 22.651 -10.366 0.632 22.481 -9.688 0.945
172 17 9 ALA 25.991 -8.590 0.178 26.589 -8.669 0.306
173 18 10 GLY 26.757 -7.435 -3.316 26.757 -7.435 -3.316
174 nsup= 18 nstart_sup= 1
177 Geometry of the virtual chain.
178 Res d Theta Gamma Dsc Alpha Beta
179 GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
180 ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902
181 ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306
182 ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108
183 CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565
184 ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329
185 ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931
186 ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360
187 ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141
188 ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303
189 ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909
190 ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619
191 ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009
192 CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166
193 ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633
194 ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437
195 ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120
196 GLY 18 3.759 115.636 105.386 0.000 0.000 0.000
217 Boundaries in phi angle sampling:
236 NZ_START= 1 NZ_END= 18
239 Geometry of the virtual chain.
240 Res d Theta Gamma Dsc Alpha Beta
241 GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
242 ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902
243 ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306
244 ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108
245 CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565
246 ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329
247 ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931
248 ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360
249 ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141
250 ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303
251 ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909
252 ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619
253 ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009
254 CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166
255 ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633
256 ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437
257 ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120
258 GLY 18 3.759 115.636 105.386 0.000 0.000 0.000
260 The chain contains 2 disulfide-bridging cysteines.
262 Running with dynamic disulfide-bond formation
263 Processor 0 CG group 0 absolute rank 0 nhpb
264 0 link_start= 1 link_end 0
267 ********************************************************************************
268 Processor 0: end reading molecular data.
269 ********************************************************************************
272 Mesoscopic molecular dynamics (MD) calculation.
274 ********************************************************************************
277 ====================MD calculation start====================
278 File small_000.rst does not exist
279 Initial velocities randomly generated
281 0 0.33890 0.02320 0.23659 0.00000 0.00000 0.00000
282 1 -0.15077 -0.23023 -0.18811 0.00000 0.00000 0.00000
283 2 -0.14850 0.36395 0.17819 -0.06593 0.14268 0.01033
284 3 -0.01216 -0.31272 -0.40265 -0.27199 0.03880 -0.26248
285 4 0.13139 0.25689 0.25345 -0.06906 0.09806 0.19560
286 5 -0.27858 -0.01261 0.04461 -0.15425 -0.01325 -0.02214
287 6 0.09914 0.11979 0.14915 -0.11171 -0.17646 -0.10207
288 7 -0.15740 -0.32760 -0.08342 -0.15559 -0.17162 -0.27142
289 8 -0.01757 0.19689 -0.31981 -0.04208 0.07236 -0.23178
290 9 0.29843 -0.21826 0.12725 0.01235 -0.10442 -0.18484
291 10 -0.35680 0.17980 -0.11210 -0.00509 -0.02006 0.01600
292 11 0.42311 -0.07463 0.22371 0.30508 -0.03813 0.04260
293 12 -0.28440 -0.17000 -0.23671 -0.06923 -0.11283 -0.12729
294 13 0.12013 0.21611 0.14782 0.07641 0.09993 0.18719
295 14 0.15808 0.02556 -0.12952 -0.10167 -0.08786 -0.15044
296 15 -0.16543 -0.08643 0.20762 0.03124 -0.00978 0.12744
297 16 0.07008 0.14536 -0.28387 0.01006 0.26396 -0.15863
298 17 -0.12394 -0.22493 0.30015 -0.38318 -0.15223 0.30217
299 18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
300 Calling the zero-angular momentum subroutine
301 vcm right after adjustment:
302 -1.942234132913985E-017 -2.274688624133496E-018 -1.784755689704743E-017
305 alpha-carbon coordinates centroid coordinates
307 GLY( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
308 ALA( 2) 3.79816 0.00000 0.00000 4.09557 0.41221 0.63276
309 ALA( 3) 6.74526 -2.29838 0.00000 6.76075 -2.76877 -0.58236
310 ALA( 4) 10.31159 -1.20121 0.58755 10.49251 -1.37922 1.24552
311 CYS( 5) 12.70448 -3.80621 -0.72715 12.00677 -4.42453 -1.62291
312 ALA( 6) 16.44175 -4.52019 -0.93521 16.93092 -4.21944 -0.52386
313 ALA( 7) 15.86025 -8.21957 -0.36540 15.35081 -8.39881 0.18621
314 ALA( 8) 14.54201 -10.62082 -2.95704 15.23594 -10.34816 -3.30696
315 ALA( 9) 13.65028 -14.25975 -2.52064 13.75752 -14.37646 -1.85337
316 ALA( 10) 9.97261 -13.41422 -2.44808 9.57534 -12.87986 -2.05316
317 ALA( 11) 8.11976 -14.33184 -5.57450 7.45061 -14.36484 -5.75243
318 ALA( 12) 8.22776 -10.70552 -6.66675 7.55286 -10.55609 -6.40015
319 ALA( 13) 10.03788 -7.45810 -7.66343 10.00976 -7.43698 -8.41753
320 CYS( 14) 9.73131 -4.07719 -5.85807 9.66544 -4.28710 -4.56332
321 ALA( 15) 11.05109 -0.55921 -6.62480 11.07862 0.01250 -7.09856
322 ALA( 16) 10.83158 2.44432 -4.15315 11.20676 2.82955 -3.60782
323 ALA( 17) 10.22466 6.01060 -5.34864 10.29490 6.35777 -5.85338
324 GLY( 18) 6.77188 7.36501 -4.73819 6.77188 7.36501 -4.73819
326 Geometry of the virtual chain.
327 Res d Theta Gamma Dsc Alpha Beta
328 GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
329 ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902
330 ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306
331 ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108
332 CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565
333 ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329
334 ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931
335 ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360
336 ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141
337 ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303
338 ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909
339 ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619
340 ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009
341 CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166
342 ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633
343 ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437
344 ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120
345 GLY 18 3.759 115.636 105.386 0.000 180.000 180.000
346 SSBOND_E_FORM 0.00 300.0 5 14
347 dyn_ssbond_ene -4.99323973556562
348 SSBOND_FORM 0.00 300.0 5 14
349 Potential energy and its components
351 Virtual-chain energies:
353 EVDW= -3.422318E+01 WEIGHT= 1.352790E+00 (SC-SC)
354 EVDW2= 1.284609E+01 WEIGHT= 1.593040E+00 (SC-p)
355 EES= -1.045287E+01 WEIGHT= 7.153400E-01 (p-p)
356 EVDWPP= -2.004779E+01 WEIGHT= 1.137100E-01 (p-p VDW)
357 ESTR= 1.857136E+01 WEIGHT= 1.000000E+00 (stretching)
358 EBE= -1.634855E+01 WEIGHT= 1.138730E+00 (bending)
359 ESC= 5.355337E+01 WEIGHT= 1.625800E-01 (SC local)
360 ETORS= 8.666828E+00 WEIGHT= 1.985990E+00 (torsional)
361 ETORSD= -6.630800E-01 WEIGHT= 1.570690E+00 (double torsional)
362 EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
363 ECORR4= -8.168927E+00 WEIGHT= 4.288700E-01 (multi-body)
364 ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
365 ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
366 EELLO= 1.099339E+01 WEIGHT= 1.603600E-01 (electrostatic-local)
367 ETURN3= 4.828306E+00 WEIGHT= 1.687220E+00 (turns, 3rd order)
368 ETURN4= 7.195922E+00 WEIGHT= 6.623000E-01 (turns, 4th order)
369 ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order)
370 ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+00 (backbone-rotamer corr)
371 EDIHC= 0.000000E+00 (dihedral angle constraints)
372 ESS= -5.500000E+00 (disulfide-bridge intrinsic energy)
373 UCONST= 0.000000E+00 (Constraint energy)
374 ETOT= 4.145554E-01 (total)
377 Kinetic energy 3.03426E+01
378 potential energy 4.14555E-01
379 total energy 3.07572E+01
381 maximum acceleration 6.47995E+01
383 dyn_ssbond_ene -4.98948276413721
384 dyn_ssbond_ene -4.98567582657971
385 dyn_ssbond_ene -4.98181834984520
386 dyn_ssbond_ene -4.97790946346179
387 dyn_ssbond_ene -4.97394802966017
388 dyn_ssbond_ene -4.96993269756970
389 dyn_ssbond_ene -4.96586197637466
390 dyn_ssbond_ene -4.96790432746792
391 dyn_ssbond_ene -4.96380533800446
392 dyn_ssbond_ene -4.96586191719089
393 dyn_ssbond_ene -4.96173426730095
394 dyn_ssbond_ene -4.95754722146956
395 dyn_ssbond_ene -4.95329741194513
396 dyn_ssbond_ene -4.94898099620549
397 dyn_ssbond_ene -4.94459341854952
398 dyn_ssbond_ene -4.94012975855659
399 dyn_ssbond_ene -4.94237113290313
400 dyn_ssbond_ene -4.93786820453041
401 dyn_ssbond_ene -4.94012941544864
402 dyn_ssbond_ene -4.93558597884915
403 dyn_ssbond_ene -4.93095640156330
404 dyn_ssbond_ene -4.92623208959982
405 dyn_ssbond_ene -4.92140234859462
406 dyn_ssbond_ene -4.91645468873417
407 dyn_ssbond_ene -4.91137490403000
408 dyn_ssbond_ene -4.90614681003041
409 dyn_ssbond_ene -4.90074757414400
410 dyn_ssbond_ene -4.89514182264486
411 dyn_ssbond_ene -4.90005816816882
412 dyn_ssbond_ene -4.89442278357481
413 dyn_ssbond_ene -4.89936543006444
414 dyn_ssbond_ene -4.89369806579643
415 dyn_ssbond_ene -4.89866921261761
416 dyn_ssbond_ene -4.89296196565191
417 dyn_ssbond_ene -4.89831967433662
418 dyn_ssbond_ene -4.89256930547234
419 dyn_ssbond_ene -4.89548166421252
420 dyn_ssbond_ene -4.88957751657537
421 dyn_ssbond_ene -4.89256772411923
422 dyn_ssbond_ene -4.88650680628924
423 dyn_ssbond_ene -4.88957623630728
424 dyn_ssbond_ene -4.88335595221106
425 dyn_ssbond_ene -4.88650579701510
426 dyn_ssbond_ene -4.88012413300318
427 dyn_ssbond_ene -4.88335526757055
428 dyn_ssbond_ene -4.87681094592356
429 dyn_ssbond_ene -4.88012384250956
430 dyn_ssbond_ene -4.87341651673553
431 dyn_ssbond_ene -4.87681113727144
432 dyn_ssbond_ene -4.86994163730936
433 dyn_ssbond_ene -4.87341729907754
434 dyn_ssbond_ene -4.86638793081870
435 dyn_ssbond_ene -4.86994314368993
436 dyn_ssbond_ene -4.86275804071596
437 dyn_ssbond_ene -4.86639031840578
438 dyn_ssbond_ene -4.85905583981676
439 dyn_ssbond_ene -4.86276148928941
440 dyn_ssbond_ene -4.85528663431195
441 dyn_ssbond_ene -4.86092008121014
442 dyn_ssbond_ene -4.85337924439134
443 dyn_ssbond_ene -4.85906125969940
444 dyn_ssbond_ene -4.85145783677887
445 dyn_ssbond_ene -4.85718573312957
446 dyn_ssbond_ene -4.84952353180303
447 dyn_ssbond_ene -4.85529430757408
448 dyn_ssbond_ene -4.84757754750072
449 dyn_ssbond_ene -4.85338788920280
450 dyn_ssbond_ene -4.84562118502120
451 dyn_ssbond_ene -4.85146748414328
452 dyn_ssbond_ene -4.84365581929870
453 dyn_ssbond_ene -4.84953419579382
454 dyn_ssbond_ene -4.84168287013111
455 dyn_ssbond_ene -4.84758921809853
456 dyn_ssbond_ene -4.83970377342833
457 dyn_ssbond_ene -4.84661283100236
458 dyn_ssbond_ene -4.83871244124061
459 dyn_ssbond_ene -4.84563400523890
460 dyn_ssbond_ene -4.83772009893067
461 dyn_ssbond_ene -4.84465290923371
462 dyn_ssbond_ene -4.83672691214017
463 dyn_ssbond_ene -4.84366971388202
464 dyn_ssbond_ene -4.83573303932602
465 dyn_ssbond_ene -4.84268459168099
466 dyn_ssbond_ene -4.83473863275846
467 dyn_ssbond_ene -4.84169771582063
468 dyn_ssbond_ene -4.83374382811729
469 dyn_ssbond_ene -4.84070925903139
470 dyn_ssbond_ene -4.83274875060917
471 dyn_ssbond_ene -4.83971939239099
472 dyn_ssbond_ene -4.83175351067216
473 dyn_ssbond_ene -4.83872828402981
474 dyn_ssbond_ene -4.83075820208896
475 dyn_ssbond_ene -4.83674280731391
476 dyn_ssbond_ene -4.82876747198734
477 dyn_ssbond_ene -4.83475425299552
478 dyn_ssbond_ene -4.82677710478316
479 dyn_ssbond_ene -4.83276371300281
480 dyn_ssbond_ene -4.82478707534897
481 dyn_ssbond_ene -4.83077208129070
482 dyn_ssbond_ene -4.82279696494557
483 dyn_ssbond_ene -4.82878000124875
484 dyn_ssbond_ene -4.82080590968082
485 dyn_ssbond_ene -4.82479507286313
486 dyn_ssbond_ene -4.81681440148514
487 dyn_ssbond_ene -4.82080813183001
488 dyn_ssbond_ene -4.81279858705852
489 dyn_ssbond_ene -4.80461065835288
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1800 dyn_ssbond_ene -4.27739035939857
1801 dyn_ssbond_ene -4.25619196407363
1802 dyn_ssbond_ene -4.27721021797493
1803 dyn_ssbond_ene -4.25603929825390
1804 dyn_ssbond_ene -4.27703030269647
1805 dyn_ssbond_ene -4.25588680167306
1806 dyn_ssbond_ene -4.27685061339208
1807 dyn_ssbond_ene -4.25573491071332
1808 dyn_ssbond_ene -4.27667114993845
1809 dyn_ssbond_ene -4.25558369016276
1810 dyn_ssbond_ene -4.27649191226714
1811 dyn_ssbond_ene -4.25543266756518
1812 dyn_ssbond_ene -4.27631290030739
1813 dyn_ssbond_ene -4.25528183885188
1814 dyn_ssbond_ene -4.27613411398574
1815 dyn_ssbond_ene -4.25513120665673
1816 dyn_ssbond_ene -4.27330425183123
1817 dyn_ssbond_ene -4.25274723999118
1818 dyn_ssbond_ene -4.27191080913673
1819 dyn_ssbond_ene -4.25157328910838
1820 dyn_ssbond_ene -4.27053163575537
1821 dyn_ssbond_ene -4.25041096761496
1822 dyn_ssbond_ene -4.26916665373763
1823 dyn_ssbond_ene -4.24925995438458
1824 dyn_ssbond_ene -4.26781577320177
1825 dyn_ssbond_ene -4.24811990281247
1826 dyn_ssbond_ene -4.26647889184978
1827 dyn_ssbond_ene -4.24699044652380
1828 dyn_ssbond_ene -4.26515589448582
1829 dyn_ssbond_ene -4.24587087136464
1830 dyn_ssbond_ene -4.26384665069007
1831 dyn_ssbond_ene -4.24473958297694
1832 dyn_ssbond_ene -4.26255086052928
1833 dyn_ssbond_ene -4.24361173538763
1834 dyn_ssbond_ene -4.26126818581264
1835 dyn_ssbond_ene -4.24248795027728
1836 dyn_ssbond_ene -4.25999826155080
1837 dyn_ssbond_ene -4.24136712031772
1838 dyn_ssbond_ene -4.25874069396839
1839 dyn_ssbond_ene -4.24022451411333
1840 dyn_ssbond_ene -4.25749488697381
1841 dyn_ssbond_ene -4.23904073654936
1842 dyn_ssbond_ene -4.25625992918755
1843 dyn_ssbond_ene -4.23777449410477
1844 dyn_ssbond_ene -4.25503433712991
1845 dyn_ssbond_ene -4.23627524238826
1846 dyn_ssbond_ene -4.25260203031979
1847 dyn_ssbond_ene -4.23324656881665
1848 dyn_ssbond_ene -4.25017302574726
1849 dyn_ssbond_ene -4.23082013107382
1850 dyn_ssbond_ene -4.24774668088017
1851 dyn_ssbond_ene -4.22839495815923
1852 dyn_ssbond_ene -4.24290015292924
1853 dyn_ssbond_ene -4.22354294397945
1854 dyn_ssbond_ene -4.23805827878950
1855 dyn_ssbond_ene -4.21868000851936
1856 dyn_ssbond_ene -4.23321720534988
1857 dyn_ssbond_ene -4.21380137753469
1858 dyn_ssbond_ene -4.22837297061668
1859 dyn_ssbond_ene -4.20890311003003
1860 dyn_ssbond_ene -4.22352154930855
1861 dyn_ssbond_ene -4.20398037896225
1862 dyn_ssbond_ene -4.21865879860227
1863 dyn_ssbond_ene -4.19902812110287
1864 dyn_ssbond_ene -4.21378041353975
1865 dyn_ssbond_ene -4.19404129623714
1866 dyn_ssbond_ene -4.20888192001214
1867 dyn_ssbond_ene -4.18901418700987
1868 dyn_ssbond_ene -4.20395862636702
1869 dyn_ssbond_ene -4.18394265211122
1870 dyn_ssbond_ene -4.19900574546586
1871 dyn_ssbond_ene -4.17882094366418
1872 dyn_ssbond_ene -4.19401834639491
1873 dyn_ssbond_ene -4.17364369687957
1874 dyn_ssbond_ene -4.18899136864921
1875 dyn_ssbond_ene -4.16840558995906
1876 dyn_ssbond_ene -4.18391964740628
1877 dyn_ssbond_ene -4.16310097055574
1878 dyn_ssbond_ene -4.17879790624083
1879 dyn_ssbond_ene -4.15772429504651
1880 dyn_ssbond_ene -4.17362077447939
1881 dyn_ssbond_ene -4.15227040215546
1882 dyn_ssbond_ene -4.16838284079199
1883 dyn_ssbond_ene -4.14673379513243
1884 dyn_ssbond_ene -4.16307866120652
1885 dyn_ssbond_ene -4.14110871889690
1886 dyn_ssbond_ene -4.15770274381202
1887 dyn_ssbond_ene -4.13538960413910
1888 dyn_ssbond_ene -4.14671547698037
1889 dyn_ssbond_ene -4.12364993416913
1890 dyn_ssbond_ene -4.13537482563982
1891 dyn_ssbond_ene -4.11146948962395
1892 dyn_ssbond_ene -4.12363686172066
1893 dyn_ssbond_ene -4.09880635484350
1894 dyn_ssbond_ene -4.11145840915086
1895 dyn_ssbond_ene -4.08562102862513
1896 dyn_ssbond_ene -4.09879773169037
1897 dyn_ssbond_ene -4.07187550315863
1898 dyn_ssbond_ene -4.08561480690147
1899 dyn_ssbond_ene -4.05753444208784
1900 dyn_ssbond_ene -4.07187172885012
1901 dyn_ssbond_ene -4.04256354523140
1902 dyn_ssbond_ene -4.05753250307792
1903 dyn_ssbond_ene -4.02693273378294
1904 dyn_ssbond_ene -4.05385059169985
1905 dyn_ssbond_ene -4.02291835449184
1906 dyn_ssbond_ene -4.05012883099666
1907 dyn_ssbond_ene -4.01886077780536
1908 dyn_ssbond_ene -4.04636673625838
1909 dyn_ssbond_ene -4.01475940335270
1910 dyn_ssbond_ene -4.04256383356844
1911 dyn_ssbond_ene -4.01061357204859
1912 dyn_ssbond_ene -4.03871965232805
1913 dyn_ssbond_ene -4.00642279560810
1914 dyn_ssbond_ene -4.03483372406004
1915 dyn_ssbond_ene -4.00218662264447
1916 dyn_ssbond_ene -4.03090558231065
1917 dyn_ssbond_ene -3.99791758987270
1918 dyn_ssbond_ene -4.03078214811295
1919 dyn_ssbond_ene -3.99778368005265
1920 dyn_ssbond_ene -4.03065867257321
1921 dyn_ssbond_ene -3.99764973870977
1922 dyn_ssbond_ene -4.03053515569353
1923 dyn_ssbond_ene -3.99751576575211
1924 dyn_ssbond_ene -4.03041159747617
1925 dyn_ssbond_ene -3.99738176104481
1926 dyn_ssbond_ene -4.03028799792373
1927 dyn_ssbond_ene -3.99724772447424
1928 dyn_ssbond_ene -4.03016435703904
1929 dyn_ssbond_ene -3.99711365593877
1930 dyn_ssbond_ene -4.03004067482516
1931 dyn_ssbond_ene -3.99697955536356
1932 dyn_ssbond_ene -4.02991695128541
1933 dyn_ssbond_ene -3.99684542254448
1934 dyn_ssbond_ene -4.02979318642336
1935 dyn_ssbond_ene -3.99671125747660
1936 dyn_ssbond_ene -4.02966938024279
1937 dyn_ssbond_ene -3.99657705997942
1938 dyn_ssbond_ene -4.02954553274771
1939 dyn_ssbond_ene -3.99644282996673
1940 dyn_ssbond_ene -4.02942164394237
1941 dyn_ssbond_ene -3.99630856730237
1942 dyn_ssbond_ene -4.02929771383119
1943 dyn_ssbond_ene -3.99617427185169
1944 dyn_ssbond_ene -4.02917374241889
1945 dyn_ssbond_ene -3.99603994355634
1946 dyn_ssbond_ene -4.02904972971028
1947 dyn_ssbond_ene -3.99590558224728
1948 dyn_ssbond_ene -4.02892567571047
1949 dyn_ssbond_ene -3.99577118783374
1950 dyn_ssbond_ene -4.02880158042473
1951 dyn_ssbond_ene -3.99563676020653
1952 dyn_ssbond_ene -4.02867744385851
1953 dyn_ssbond_ene -3.99550229919037
1954 dyn_ssbond_ene -4.02855326601746
1955 dyn_ssbond_ene -3.99536780475612
1956 dyn_ssbond_ene -4.02842904690744
1957 dyn_ssbond_ene -3.99523327671290
1958 dyn_ssbond_ene -4.02830478653443
1959 dyn_ssbond_ene -3.99509871497367
1960 dyn_ssbond_ene -4.02824264087747
1961 dyn_ssbond_ene -3.99503142144556
1962 dyn_ssbond_ene -4.02818048490710
1963 dyn_ssbond_ene -3.99496411940426
1964 dyn_ssbond_ene -4.02811831862413
1965 dyn_ssbond_ene -3.99489680890442
1966 dyn_ssbond_ene -4.02805614202934
1967 dyn_ssbond_ene -3.99482948988908
1968 dyn_ssbond_ene -4.02799395512359
1969 dyn_ssbond_ene -3.99476216234765
1970 dyn_ssbond_ene -4.02793175790765
1971 dyn_ssbond_ene -3.99469482630588
1972 dyn_ssbond_ene -4.02786955038240
1973 dyn_ssbond_ene -3.99462748168129
1974 dyn_ssbond_ene -4.02780733254868
1975 dyn_ssbond_ene -3.99456012850770
1976 dyn_ssbond_ene -4.02774510440734
1977 dyn_ssbond_ene -3.99449276676780
1978 dyn_ssbond_ene -4.02768286595926
1979 dyn_ssbond_ene -3.99442539642138
1980 dyn_ssbond_ene -4.02762061720529
1981 dyn_ssbond_ene -3.99435801746943
1982 dyn_ssbond_ene -4.02755835814634
1983 dyn_ssbond_ene -3.99429062989717
1984 dyn_ssbond_ene -4.02749608878329
1985 dyn_ssbond_ene -3.99422323368776
1986 dyn_ssbond_ene -4.02743380911704
1987 dyn_ssbond_ene -3.99415582880556
1988 dyn_ssbond_ene -4.02737151914852
1989 dyn_ssbond_ene -3.99408841525820
1990 dyn_ssbond_ene -4.02730921887862
1991 dyn_ssbond_ene -3.99402099303326
1992 dyn_ssbond_ene -4.02724690830830
1993 dyn_ssbond_ene -3.99395356209948
1994 dyn_ssbond_ene -4.02718458743845
1995 dyn_ssbond_ene -3.99388612244801
1996 dyn_ssbond_ene -4.02712225627006
1997 dyn_ssbond_ene -3.99381867406551
1998 dyn_ssbond_ene -4.02705991480404
1999 dyn_ssbond_ene -3.99375121690904
2000 dyn_ssbond_ene -4.02699756304137
2001 dyn_ssbond_ene -3.99368375103631
2002 dyn_ssbond_ene -4.02693520098300
2003 dyn_ssbond_ene -3.99361627634082
2004 dyn_ssbond_ene -4.02687282862993
2005 dyn_ssbond_ene -3.99354879289885
2006 dyn_ssbond_ene -4.02681044598311
2007 dyn_ssbond_ene -3.99348130060309
2008 dyn_ssbond_ene -4.02674805304354
2009 dyn_ssbond_ene -3.99341379949876
2010 dyn_ssbond_ene -4.02668564981222
2011 dyn_ssbond_ene -3.99334628952082
2012 dyn_ssbond_ene -4.02662323629013
2013 dyn_ssbond_ene -3.99327877072768
2014 dyn_ssbond_ene -4.02656081247830
2015 dyn_ssbond_ene -3.99321124302677
2016 dyn_ssbond_ene -4.02649837837773
2017 dyn_ssbond_ene -3.99314370644602
2018 dyn_ssbond_ene -4.02643593398944
2019 dyn_ssbond_ene -3.99307616093658
2020 dyn_ssbond_ene -4.02637347931447
2021 dyn_ssbond_ene -3.99300860654656
2022 dyn_ssbond_ene -4.02631101435382
2023 dyn_ssbond_ene -3.99294104319603
2024 dyn_ssbond_ene -4.02624853910855
2025 dyn_ssbond_ene -3.99287347088356
2026 dyn_ssbond_ene -4.02618605357970
2027 dyn_ssbond_ene -3.99280588959961
2028 dyn_ssbond_ene -4.02612355776831
2029 dyn_ssbond_ene -3.99273829934065
2030 dyn_ssbond_ene -4.02606105167544
2031 dyn_ssbond_ene -3.99267070010362
2032 dyn_ssbond_ene -4.02599853530216
2033 dyn_ssbond_ene -3.99260309179130
2034 dyn_ssbond_ene -4.02593600864952
2035 dyn_ssbond_ene -3.99253547450203
2036 dyn_ssbond_ene -4.02587347171858
2037 dyn_ssbond_ene -3.99246784812728
2038 dyn_ssbond_ene -4.02581092451043
2039 dyn_ssbond_ene -3.99240021268992
2040 dyn_ssbond_ene -4.02574836702616
2041 dyn_ssbond_ene -3.99233256818720
2042 dyn_ssbond_ene -4.02568579926682
2043 dyn_ssbond_ene -3.99226491456965
2044 dyn_ssbond_ene -4.02562322123351
2045 dyn_ssbond_ene -3.99219725185887
2046 dyn_ssbond_ene -4.02556063292734
2047 dyn_ssbond_ene -3.99212957997242
2048 dyn_ssbond_ene -4.02549803434938
2049 dyn_ssbond_ene -3.99206189898225
2050 dyn_ssbond_ene -4.02543542550076
2051 dyn_ssbond_ene -3.99199420881317
2052 dyn_ssbond_ene -4.02537280638256
2053 dyn_ssbond_ene -3.99192650945126
2054 dyn_ssbond_ene -4.02531017699589
2055 dyn_ssbond_ene -3.99185880091427
2056 dyn_ssbond_ene -4.02524753734187
2057 dyn_ssbond_ene -3.99179108315941
2058 dyn_ssbond_ene -4.02518488742161
2059 dyn_ssbond_ene -3.99172335616362
2060 dyn_ssbond_ene -4.02512222723621
2061 dyn_ssbond_ene -3.99165561995025
2062 dyn_ssbond_ene -4.02505955678682
2063 dyn_ssbond_ene -3.99158787447083
2064 dyn_ssbond_ene -4.02499687607454
2065 dyn_ssbond_ene -3.99152011968470
2066 dyn_ssbond_ene -4.02493418510052
2067 dyn_ssbond_ene -3.99145235564764
2068 dyn_ssbond_ene -4.02487148386587
2069 dyn_ssbond_ene -3.99138458227797
2070 dyn_ssbond_ene -4.02480877237173
2071 dyn_ssbond_ene -3.99131679956719
2072 dyn_ssbond_ene -4.02474605061923
2073 dyn_ssbond_ene -3.99124900752747
2074 dyn_ssbond_ene -4.02468331860951
2075 dyn_ssbond_ene -3.99118120613111
2076 dyn_ssbond_ene -4.02462057634369
2077 dyn_ssbond_ene -3.99111339535075
2078 dyn_ssbond_ene -4.02455782382295
2079 dyn_ssbond_ene -3.99104557520235
2080 dyn_ssbond_ene -4.02449506104841
2081 dyn_ssbond_ene -3.99097774563240
2082 dyn_ssbond_ene -4.02443228802121
2083 dyn_ssbond_ene -3.99090990665848
2084 dyn_ssbond_ene -4.02436950474250
2085 dyn_ssbond_ene -3.99084205821650
2086 dyn_ssbond_ene -4.02430671121344
2087 dyn_ssbond_ene -3.99077420032998
2088 dyn_ssbond_ene -4.02424390743517
2089 dyn_ssbond_ene -3.99070633297520
2090 dyn_ssbond_ene -4.02418109340883
2091 dyn_ssbond_ene -3.99063845609427
2092 dyn_ssbond_ene -4.02411826913558
2093 dyn_ssbond_ene -3.99057056975956
2094 dyn_ssbond_ene -4.02405543461659
2095 dyn_ssbond_ene -3.99050267387162
2096 dyn_ssbond_ene -4.02399258985299
2097 dyn_ssbond_ene -3.99043476845910
2098 dyn_ssbond_ene -4.02392973484593
2099 dyn_ssbond_ene -3.99036685349496
2100 dyn_ssbond_ene -4.02386686959658
2101 dyn_ssbond_ene -3.99029892892885
2102 dyn_ssbond_ene -4.02380399410609
2103 dyn_ssbond_ene -3.99023099480350
2104 dyn_ssbond_ene -4.02374110837564
2105 dyn_ssbond_ene -3.99016305105928
2106 dyn_ssbond_ene -4.02367821240635
2107 dyn_ssbond_ene -3.99009509770157
2108 dyn_ssbond_ene -4.02361530619937
2109 dyn_ssbond_ene -3.99002713470607
2110 dyn_ssbond_ene -4.02355238975589
2111 dyn_ssbond_ene -3.98995916205570
2112 dyn_ssbond_ene -4.02348946307705
2113 dyn_ssbond_ene -3.98989117972992
2114 dyn_ssbond_ene -4.02342652616401
2115 dyn_ssbond_ene -3.98982318775252
2116 dyn_ssbond_ene -4.02336357901792
2117 dyn_ssbond_ene -3.98975518600555
2118 dyn_ssbond_ene -4.02330062163992
2119 dyn_ssbond_ene -3.98968717459685
2120 dyn_ssbond_ene -4.02323765403119
2121 dyn_ssbond_ene -3.98961915341644
2122 dyn_ssbond_ene -4.02317467619287
2123 dyn_ssbond_ene -3.98955112249573
2124 dyn_ssbond_ene -4.02311168812611
2125 dyn_ssbond_ene -3.98948308180486
2126 dyn_ssbond_ene -4.02304868983206
2127 dyn_ssbond_ene -3.98941503131566
2128 dyn_ssbond_ene -4.02298568131190
2129 dyn_ssbond_ene -3.98934697104418
2130 dyn_ssbond_ene -4.02292266256673
2131 dyn_ssbond_ene -3.98927890094525
2132 dyn_ssbond_ene -4.02285963359771
2133 dyn_ssbond_ene -3.98921082102375
2134 dyn_ssbond_ene -4.02279659440601
2135 dyn_ssbond_ene -3.98914273122460
2136 dyn_ssbond_ene -4.02273354499274
2137 dyn_ssbond_ene -3.98907463155629
2138 dyn_ssbond_ene -4.02267048535910
2139 dyn_ssbond_ene -3.98900652202771
2140 dyn_ssbond_ene -4.02260741550616
2141 dyn_ssbond_ene -3.98893840256803
2142 dyn_ssbond_ene -4.02254433543509
2143 dyn_ssbond_ene -3.98887027320026
2144 dyn_ssbond_ene -4.02248124514703
2145 dyn_ssbond_ene -3.98880213390642
2146 dyn_ssbond_ene -4.02241814464312
2147 dyn_ssbond_ene -3.98873398466700
2148 dyn_ssbond_ene -4.02235503392446
2149 dyn_ssbond_ene -3.98866582543306
2150 dyn_ssbond_ene -4.02229191299221
2151 dyn_ssbond_ene -3.98859765621634
2152 dyn_ssbond_ene -4.02222878184749
2153 dyn_ssbond_ene -3.98852947700809
2154 dyn_ssbond_ene -4.02216564049140
2155 dyn_ssbond_ene -3.98846128776156
2156 dyn_ssbond_ene -4.02210248892508
2157 dyn_ssbond_ene -3.98839309039950
2158 dyn_ssbond_ene -4.02203932714968
2159 dyn_ssbond_ene -3.98832489709223
2160 dyn_ssbond_ene -4.02197615516640
2161 dyn_ssbond_ene -3.98825669372330
2162 dyn_ssbond_ene -4.02191297297650
2163 dyn_ssbond_ene -3.98818848031687
2164 dyn_ssbond_ene -4.02184978058118
2165 dyn_ssbond_ene -3.98812025689364
2166 dyn_ssbond_ene -4.02178657798170
2167 dyn_ssbond_ene -3.98805202334930
2168 dyn_ssbond_ene -4.02172336517925
2169 dyn_ssbond_ene -3.98798377969897
2170 dyn_ssbond_ene -4.02166014217508
2171 dyn_ssbond_ene -3.98791552596724
2172 dyn_ssbond_ene -4.02159690897036
2173 dyn_ssbond_ene -3.98784726208293
2174 dyn_ssbond_ene -4.02153366556635
2175 dyn_ssbond_ene -3.98777898802852
2176 dyn_ssbond_ene -4.02147041196421
2177 dyn_ssbond_ene -3.98771070383364
2178 dyn_ssbond_ene -4.02140714816515
2179 dyn_ssbond_ene -3.98764240949758
2180 dyn_ssbond_ene -4.02134387417041
2181 dyn_ssbond_ene -3.98757410493119
2182 dyn_ssbond_ene -4.02128058998113
2183 dyn_ssbond_ene -3.98750579016875
2184 dyn_ssbond_ene -4.02121729559851
2185 dyn_ssbond_ene -3.98743748597144
2186 dyn_ssbond_ene -4.02115399102391
2187 dyn_ssbond_ene -3.98736918283005
2188 dyn_ssbond_ene -4.02109067625873
2189 dyn_ssbond_ene -3.98730086949613
2190 dyn_ssbond_ene -4.02102735130439
2191 dyn_ssbond_ene -3.98723254593632
2192 dyn_ssbond_ene -4.02096401616231
2193 dyn_ssbond_ene -3.98716421219215
2194 dyn_ssbond_ene -4.02090067083389
2195 dyn_ssbond_ene -3.98709586822019
2196 dyn_ssbond_ene -4.02083731532052
2197 dyn_ssbond_ene -3.98702751394596
2198 dyn_ssbond_ene -4.02077394962359
2199 dyn_ssbond_ene -3.98695914944262
2200 dyn_ssbond_ene -4.02071057374450
2201 dyn_ssbond_ene -3.98689077466446
2202 dyn_ssbond_ene -4.02064718768464
2203 dyn_ssbond_ene -3.98682238956846
2204 dyn_ssbond_ene -4.02058379144535
2205 dyn_ssbond_ene -3.98675399415377
2206 dyn_ssbond_ene -4.02052038502802
2207 dyn_ssbond_ene -3.98668558839993
2208 dyn_ssbond_ene -4.02045696843402
2209 dyn_ssbond_ene -3.98661717233156
2210 dyn_ssbond_ene -4.02039354166471
2211 dyn_ssbond_ene -3.98654874585819
2212 dyn_ssbond_ene -4.02033010472141
2213 dyn_ssbond_ene -3.98648030902238
2214 dyn_ssbond_ene -4.02026665760549
2215 dyn_ssbond_ene -3.98641186178189
2216 dyn_ssbond_ene -4.02020320031824
2217 dyn_ssbond_ene -3.98634340415297
2218 dyn_ssbond_ene -4.02013973286107
2219 dyn_ssbond_ene -3.98627493607575
2220 dyn_ssbond_ene -4.02007625523523
2221 dyn_ssbond_ene -3.98620645751611
2222 dyn_ssbond_ene -4.02001276744208
2223 dyn_ssbond_ene -3.98613796856850
2224 dyn_ssbond_ene -4.01994926948289
2225 dyn_ssbond_ene -3.98606946907505
2226 dyn_ssbond_ene -4.01988576135900
2227 dyn_ssbond_ene -3.98600095912892
2228 dyn_ssbond_ene -4.01982224307166
2229 dyn_ssbond_ene -3.98593243863628
2230 dyn_ssbond_ene -4.01975871462221
2231 dyn_ssbond_ene -3.98586390764947
2232 dyn_ssbond_ene -4.01969517601187
2233 dyn_ssbond_ene -3.98579536607606
2234 dyn_ssbond_ene -4.01963162724197
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6508 dyn_ssbond_ene -1.39770419555835
6509 dyn_ssbond_ene -1.40133752691451
6510 dyn_ssbond_ene -1.39921497399641
6511 SSBOND_E_BREAK 1.28 300.0 5 14
6512 dyn_ssbond_ene -1.40135235582392
6513 SSBOND_BREAK 1.28 300.0 5 14
6514 SSBOND_E_FORM 1.28 300.0 5 14
6515 dyn_ssbond_ene -1.40034911100172
6516 SSBOND_FORM 1.28 300.0 5 14
6517 SSBOND_E_BREAK 1.29 300.0 5 14
6518 dyn_ssbond_ene -1.40139764315515
6519 SSBOND_BREAK 1.29 300.0 5 14
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6523 SSBOND_E_BREAK 1.29 300.0 5 14
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6529 SSBOND_E_BREAK 1.29 300.0 5 14
6530 dyn_ssbond_ene -1.40158176671935
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9960 dyn_ssbond_ene -1.44229060247168
9961 dyn_ssbond_ene -1.44933109873080
9962 dyn_ssbond_ene -1.44234429189514
9963 dyn_ssbond_ene -1.44938631075044
9964 dyn_ssbond_ene -1.44239800469207
9965 dyn_ssbond_ene -1.44944155399981
9966 dyn_ssbond_ene -1.44245174070125
9967 dyn_ssbond_ene -1.44949682974384
9968 dyn_ssbond_ene -1.44250549976450
9969 dyn_ssbond_ene -1.44955213924499
9970 dyn_ssbond_ene -1.44255928172678
9971 dyn_ssbond_ene -1.44960748376125
9972 dyn_ssbond_ene -1.44261308643633
9973 dyn_ssbond_ene -1.44966286454424
9974 dyn_ssbond_ene -1.44266691374477
9975 dyn_ssbond_ene -1.44971828283719
9976 dyn_ssbond_ene -1.44272076350718
9977 dyn_ssbond_ene -1.44977373987297
9978 dyn_ssbond_ene -1.44277463558226
9979 dyn_ssbond_ene -1.44982923687219
9980 dyn_ssbond_ene -1.44282852983237
9981 dyn_ssbond_ene -1.44988477504125
9982 dyn_ssbond_ene -1.44288244612368
9983 dyn_ssbond_ene -1.44994035557040
9984 dyn_ssbond_ene -1.44293638432623
9985 dyn_ssbond_ene -1.44999597963192
9986 dyn_ssbond_ene -1.44299034431404
9987 dyn_ssbond_ene -1.45005164837825
9988 dyn_ssbond_ene -1.44304432596518
9989 dyn_ssbond_ene -1.45010736294017
9990 dyn_ssbond_ene -1.44309832916189
9991 dyn_ssbond_ene -1.45016312442509
9992 dyn_ssbond_ene -1.44315235379062
9993 dyn_ssbond_ene -1.45021893391534
9994 dyn_ssbond_ene -1.44320639974212
9995 dyn_ssbond_ene -1.45027479246648
9996 dyn_ssbond_ene -1.44326046691152
9997 dyn_ssbond_ene -1.45033070110579
9998 dyn_ssbond_ene -1.44331455519840
9999 dyn_ssbond_ene -1.45038666083067
10000 dyn_ssbond_ene -1.44336866450683
10001 dyn_ssbond_ene -1.45044267260726
10002 dyn_ssbond_ene -1.44342279474544
10003 dyn_ssbond_ene -1.45049873736906
10004 dyn_ssbond_ene -1.44347694582749
10005 dyn_ssbond_ene -1.45055485601560
10006 dyn_ssbond_ene -1.44353111767091
10007 dyn_ssbond_ene -1.45061102941123
10008 dyn_ssbond_ene -1.44358531019832
10009 dyn_ssbond_ene -1.45066725838406
10010 dyn_ssbond_ene -1.44363952333709
10011 dyn_ssbond_ene -1.45072354372484
10012 dyn_ssbond_ene -1.44369375701938
10013 dyn_ssbond_ene -1.45077988618606
10014 dyn_ssbond_ene -1.44374801118216
10015 dyn_ssbond_ene -1.45083628648108
10016 dyn_ssbond_ene -1.44380228576722
10017 dyn_ssbond_ene -1.45089274528339
10018 dyn_ssbond_ene -1.44385658072122
10019 dyn_ssbond_ene -1.45094926322592
10020 dyn_ssbond_ene -1.44391089599567
10021 dyn_ssbond_ene -1.45100584090049
10022 dyn_ssbond_ene -1.44396523154696
10023 dyn_ssbond_ene -1.45106247885733
10024 dyn_ssbond_ene -1.44401958733636
10025 dyn_ssbond_ene -1.45111917760476
10026 dyn_ssbond_ene -1.44407396333000
10027 dyn_ssbond_ene -1.45117593760883
10028 dyn_ssbond_ene -1.44412835949890
10029 dyn_ssbond_ene -1.45123275929321
10030 dyn_ssbond_ene -1.44418277581891
10031 dyn_ssbond_ene -1.45128964303915
10032 dyn_ssbond_ene -1.44423721227073
10033 dyn_ssbond_ene -1.45134658918538
10034 dyn_ssbond_ene -1.44429166883987
10035 dyn_ssbond_ene -1.45140359802835
10036 dyn_ssbond_ene -1.44434614551664
10037 dyn_ssbond_ene -1.45146066982236
10038 dyn_ssbond_ene -1.44440064229609
10039 dyn_ssbond_ene -1.45151780477989
10040 dyn_ssbond_ene -1.44450969609536
10041 dyn_ssbond_ene -1.45163226525098
10042 dyn_ssbond_ene -1.44461883035865
10043 dyn_ssbond_ene -1.45174697990400
10044 dyn_ssbond_ene -1.44472804521353
10045 dyn_ssbond_ene -1.45186194897225
10046 dyn_ssbond_ene -1.44483734085912
10047 dyn_ssbond_ene -1.45197717208597
10048 dyn_ssbond_ene -1.44494671756399
10049 dyn_ssbond_ene -1.45209264829150
10050 dyn_ssbond_ene -1.44505617566387
10051 dyn_ssbond_ene -1.45220837608329
10052 dyn_ssbond_ene -1.44516571555921
10053 dyn_ssbond_ene -1.45232435343913
10054 dyn_ssbond_ene -1.44527533771245
10055 dyn_ssbond_ene -1.45244057785818
10056 dyn_ssbond_ene -1.44538504264517
10057 dyn_ssbond_ene -1.45255704640113
10058 dyn_ssbond_ene -1.44549483093511
10059 dyn_ssbond_ene -1.45267375573185
10060 dyn_ssbond_ene -1.44560470321302
10061 dyn_ssbond_ene -1.45279070215138
10062 dyn_ssbond_ene -1.44571466015947
10063 dyn_ssbond_ene -1.45290788166345
10064 dyn_ssbond_ene -1.44582470250151
10065 dyn_ssbond_ene -1.45302529000299
10066 dyn_ssbond_ene -1.44593483100938
10067 dyn_ssbond_ene -1.45314292269976
10068 dyn_ssbond_ene -1.44604504649305
10069 dyn_ssbond_ene -1.45326077507644
10070 dyn_ssbond_ene -1.44626574047634
10071 dyn_ssbond_ene -1.45349712070886
10072 dyn_ssbond_ene -1.44648679290394
10073 dyn_ssbond_ene -1.45373428567627
10074 dyn_ssbond_ene -1.44670821135353
10075 dyn_ssbond_ene -1.45397222982973
10076 dyn_ssbond_ene -1.44693000372018
10077 dyn_ssbond_ene -1.45421091341313
10078 dyn_ssbond_ene -1.44715217811840
10079 dyn_ssbond_ene -1.45445029811089
10080 dyn_ssbond_ene -1.44737474279120
10081 dyn_ssbond_ene -1.45469034746824
10082 dyn_ssbond_ene -1.44759770602675
10083 dyn_ssbond_ene -1.45493102748081
10084 dyn_ssbond_ene -1.44804485017386
10085 dyn_ssbond_ene -1.45541415001544
10086 dyn_ssbond_ene -1.44849368632238
10087 dyn_ssbond_ene -1.45589945643275
10088 dyn_ssbond_ene -1.44894427597422
10089 dyn_ssbond_ene -1.45638678177222
10090 dyn_ssbond_ene -1.44939667619315
10091 dyn_ssbond_ene -1.45687600534665
10092 dyn_ssbond_ene -1.45030704735104
10093 dyn_ssbond_ene -1.45785974275924
10094 dyn_ssbond_ene -1.45076516436957
10095 dyn_ssbond_ene -1.45835427706747
10096 dyn_ssbond_ene -1.45168733809743
10097 dyn_ssbond_ene -1.45934842749648
10098 dyn_ssbond_ene -1.45191915997224
10099 dyn_ssbond_ene -1.45959807014018
10100 dyn_ssbond_ene -1.45238433948647
10101 dyn_ssbond_ene -1.46009865221062
10102 dyn_ssbond_ene -1.45285158687987
10103 dyn_ssbond_ene -1.46060098895370
10104 dyn_ssbond_ene -1.45332091630907
10105 dyn_ssbond_ene -1.46110509753268
10106 dyn_ssbond_ene -1.45379233843030
10107 dyn_ssbond_ene -1.46161099530539
10108 dyn_ssbond_ene -1.45474147090876
10109 dyn_ssbond_ene -1.46262817721525
10110 dyn_ssbond_ene -1.45569903311309
10111 dyn_ssbond_ene -1.46365265760472
10112 dyn_ssbond_ene -1.45618098014964
10113 dyn_ssbond_ene -1.46416765063254
10114 dyn_ssbond_ene -1.45666503038558
10115 dyn_ssbond_ene -1.46468446402290
10116 dyn_ssbond_ene -1.45715117912337
10117 dyn_ssbond_ene -1.46520308915691
10118 dyn_ssbond_ene -1.45763942028520
10119 dyn_ssbond_ene -1.46572351449049
10120 dyn_ssbond_ene -1.45812974652049
10121 dyn_ssbond_ene -1.46624572619098
10122 dyn_ssbond_ene -1.45911661361330
10123 dyn_ssbond_ene -1.46729543099414
10124 dyn_ssbond_ene -1.46011170493409
10125 dyn_ssbond_ene -1.46835206598216
10126 dyn_ssbond_ene -1.46111492309726
10127 dyn_ssbond_ene -1.46941545264438
10128 dyn_ssbond_ene -1.46314525648473
10129 dyn_ssbond_ene -1.47156159975947
10130 dyn_ssbond_ene -1.46520657001863
10131 dyn_ssbond_ene -1.47373199781721
10132 dyn_ssbond_ene -1.46729757122206
10133 dyn_ssbond_ene -1.47592424849128
10134 dyn_ssbond_ene -1.46941672274768
10135 dyn_ssbond_ene -1.47813530963715
10136 dyn_ssbond_ene -1.47156219095674
10137 dyn_ssbond_ene -1.48036184052939
10138 dyn_ssbond_ene -1.47373181440599
10139 dyn_ssbond_ene -1.48260103028652
10140 dyn_ssbond_ene -1.47592316999935
10141 dyn_ssbond_ene -1.48484945635775
10142 dyn_ssbond_ene -1.47813357913136
10143 dyn_ssbond_ene -1.48710288275854
10144 dyn_ssbond_ene -1.48036005604408
10145 dyn_ssbond_ene -1.48935670209557
10146 dyn_ssbond_ene -1.48259927004226
10147 dyn_ssbond_ene -1.49160589640335
10148 dyn_ssbond_ene -1.48484751607769
10149 dyn_ssbond_ene -1.49384496421312
10150 dyn_ssbond_ene -1.48710068607815
10151 dyn_ssbond_ene -1.49606787972763
10152 dyn_ssbond_ene -1.48935423949599
10153 dyn_ssbond_ene -1.49826806040098
10154 dyn_ssbond_ene -1.49160317306943
10155 dyn_ssbond_ene -1.50043833583008
10156 dyn_ssbond_ene -1.49384199000453
10157 dyn_ssbond_ene -1.50257091676914
10158 dyn_ssbond_ene -1.49606466877839
10159 dyn_ssbond_ene -1.50465736482921
10160 dyn_ssbond_ene -1.49826463179358
10161 dyn_ssbond_ene -1.50668856246324
10162 dyn_ssbond_ene -1.50043471407066
10163 dyn_ssbond_ene -1.50865468362525
10164 dyn_ssbond_ene -1.50256713215741
10165 dyn_ssbond_ene -1.51054516523042
10166 dyn_ssbond_ene -1.50465345342413
10167 dyn_ssbond_ene -1.51234867909190
10168 dyn_ssbond_ene -1.50668456586081
10169 dyn_ssbond_ene -1.51405310434544
10170 dyn_ssbond_ene -1.50865064844773
10171 dyn_ssbond_ene -1.51564550061373
10172 dyn_ssbond_ene -1.51054114216012
10173 dyn_ssbond_ene -1.51711208185395
10174 dyn_ssbond_ene -1.51234472164791
10175 dyn_ssbond_ene -1.51843819095539
10176 dyn_ssbond_ene -1.51404926762160
10177 dyn_ssbond_ene -1.51960827514372
10178 dyn_ssbond_ene -1.51564183997066
10179 dyn_ssbond_ene -1.52060586227665
10180 dyn_ssbond_ene -1.51710865164338
10181 dyn_ssbond_ene -1.52141353815580
10182 dyn_ssbond_ene -1.51843504332692
10183 dyn_ssbond_ene -1.52201292494483
10184 dyn_ssbond_ene -1.51960545897820
10185 dyn_ssbond_ene -1.52238466092794
10186 dyn_ssbond_ene -1.52060342227998
10187 dyn_ssbond_ene -1.52241382906913
10188 dyn_ssbond_ene -1.52141151413433
10189 dyn_ssbond_ene -1.52097807932810
10190 dyn_ssbond_ene -1.52201135132429
10191 dyn_ssbond_ene -1.51786252342087
10192 dyn_ssbond_ene -1.52238356652750
10193 dyn_ssbond_ene -1.51319622035431
10194 dyn_ssbond_ene -1.52241427178752
10195 dyn_ssbond_ene -1.50710179877987
10196 dyn_ssbond_ene -1.52098170902380
10197 dyn_ssbond_ene -1.49969558411434
10198 dyn_ssbond_ene -1.51786887405817
10199 dyn_ssbond_ene -1.49108774443827
10200 dyn_ssbond_ene -1.51320485290236
10201 dyn_ssbond_ene -1.48138244438397
10202 dyn_ssbond_ene -1.50711230726189
10203 dyn_ssbond_ene -1.47067802986743
10204 dyn_ssbond_ene -1.49970759827631
10205 dyn_ssbond_ene -1.45906720764212
10206 dyn_ssbond_ene -1.49110092951634
10207 dyn_ssbond_ene -1.44663725246181
10208 dyn_ssbond_ene -1.48139650758116
10209 dyn_ssbond_ene -1.43347018212025
10210 dyn_ssbond_ene -1.47069271507580
10211 dyn_ssbond_ene -1.41964300565182
10212 dyn_ssbond_ene -1.45908229759283
10213 dyn_ssbond_ene -1.40522788271682
10214 dyn_ssbond_ene -1.44665255699316
10215 dyn_ssbond_ene -1.39029235715021
10216 dyn_ssbond_ene -1.43348555170988
10217 dyn_ssbond_ene -1.37489960092199
10218 dyn_ssbond_ene -1.41965830544875
10219 dyn_ssbond_ene -1.35910853906715
10220 dyn_ssbond_ene -1.40524301287507
10221 dyn_ssbond_ene -1.34297410749414
10222 dyn_ssbond_ene -1.39030724795961
10223 dyn_ssbond_ene -1.32654744722339
10224 dyn_ssbond_ene -1.37491417252698
10225 dyn_ssbond_ene -1.30987609421695
10226 dyn_ssbond_ene -1.35912274293512
10227 dyn_ssbond_ene -1.29300418564336
10228 dyn_ssbond_ene -1.34298791547789
10229 dyn_ssbond_ene -1.27597260840093
10230 dyn_ssbond_ene -1.32656084513337
10231 dyn_ssbond_ene -1.25881918335019
10232 dyn_ssbond_ene -1.30988907868130
10233 dyn_ssbond_ene -1.24157884867987
10234 dyn_ssbond_ene -1.29301674341878
10235 dyn_ssbond_ene -1.22428383889598
10236 dyn_ssbond_ene -1.27598473227901
10237 dyn_ssbond_ene -1.20696381822071
10238 dyn_ssbond_ene -1.25883088141452
10239 dyn_ssbond_ene -1.18964603853010
10240 dyn_ssbond_ene -1.24159014124943
10241 dyn_ssbond_ene -1.17235548452053
10242 dyn_ssbond_ene -1.22429474097123
10243 dyn_ssbond_ene -1.15511500982349
10244 dyn_ssbond_ene -1.20697434618803
10245 dyn_ssbond_ene -1.13794546852994
10246 dyn_ssbond_ene -1.18965620983481
10247 dyn_ssbond_ene -1.12086585338235
10248 dyn_ssbond_ene -1.17236531783335
10249 dyn_ssbond_ene -1.10389338414619
10250 dyn_ssbond_ene -1.15512452556817
10251 dyn_ssbond_ene -1.08704363779996
10252 dyn_ssbond_ene -1.13795468839982
10253 dyn_ssbond_ene -1.07033065552209
10254 dyn_ssbond_ene -1.12087478623473
10255 dyn_ssbond_ene -1.05376704147505
10256 dyn_ssbond_ene -1.08705120904508
10257 dyn_ssbond_ene -1.02113094127014
10258 dyn_ssbond_ene -1.05377336617933
10259 dyn_ssbond_ene -0.989211789834672
10260 dyn_ssbond_ene -1.02113690541063
10261 dyn_ssbond_ene -0.958067836488343
10262 dyn_ssbond_ene -0.989217432991849
10263 dyn_ssbond_ene -0.927742314380121
10264 dyn_ssbond_ene -0.958073178293096
10265 dyn_ssbond_ene -0.898265590186226
10266 dyn_ssbond_ene -0.927747377723314
10267 dyn_ssbond_ene -0.869657047918364
10268 dyn_ssbond_ene -0.898270398681696
10269 dyn_ssbond_ene -0.841926755230516
10270 dyn_ssbond_ene -0.869661624486281
10271 dyn_ssbond_ene -0.815076918311574
10272 dyn_ssbond_ene -0.841931116294647
10273 dyn_ssbond_ene -0.789103184169583
10274 dyn_ssbond_ene -0.815081081882311
10275 dyn_ssbond_ene -0.763995772540482
10276 dyn_ssbond_ene -0.789107168084398
10277 dyn_ssbond_ene -0.739740458427121
10278 dyn_ssbond_ene -0.693708968756261
10279 dyn_ssbond_ene -0.650839726210878
10280 dyn_ssbond_ene -0.610932718132245
10281 dyn_ssbond_ene -0.573775290617647
10282 dyn_ssbond_ene -0.539153075471403
10283 dyn_ssbond_ene -0.506856861110757
10284 dyn_ssbond_ene -0.476688552669497
10285 dyn_ssbond_ene -0.448464924857007
10286 dyn_ssbond_ene -0.422019891294677
10287 dyn_ssbond_ene -0.397205558702141
10288 dyn_ssbond_ene -0.373892172212977
10289 dyn_ssbond_ene -0.351967033868714
10290 dyn_ssbond_ene -0.362763713820445
10291 dyn_ssbond_ene -0.341517923907126
10292 dyn_ssbond_ene -0.351977257838887
10293 dyn_ssbond_ene -0.331406285309458
10294 dyn_ssbond_ene -0.341529759380744
10295 dyn_ssbond_ene -0.321554580754827
10296 dyn_ssbond_ene -0.302690955403020
10297 dyn_ssbond_ene -0.311988586144254
10298 dyn_ssbond_ene -0.293690534083206
10299 dyn_ssbond_ene -0.302703909332474
10300 dyn_ssbond_ene -0.284945780603487
10301 dyn_ssbond_ene -0.293692790165562
10302 dyn_ssbond_ene -0.276459626073982
10303 dyn_ssbond_ene -0.284947662162989
10304 dyn_ssbond_ene -0.268225157997070
10305 dyn_ssbond_ene -0.276461245903715
10306 dyn_ssbond_ene -0.260235689689555
10307 dyn_ssbond_ene -0.268226556935645
10308 dyn_ssbond_ene -0.252484797197059
10309 dyn_ssbond_ene -0.260236897146148
10310 dyn_ssbond_ene -0.244966336141058
10311 dyn_ssbond_ene -0.252485849708649
10312 dyn_ssbond_ene -0.237674464537304
10313 dyn_ssbond_ene -0.244967284613086
10314 dyn_ssbond_ene -0.230603670552138
10315 dyn_ssbond_ene -0.237675374992488
10316 dyn_ssbond_ene -0.223748798290570
10317 dyn_ssbond_ene -0.230604619905470
10318 dyn_ssbond_ene -0.217105060234994
10319 dyn_ssbond_ene -0.223749865443158
10320 dyn_ssbond_ene -0.210668030339004
10321 dyn_ssbond_ene -0.217106315599577
10322 dyn_ssbond_ene -0.204433617464602
10323 dyn_ssbond_ene -0.210669527068736
10324 dyn_ssbond_ene -0.198398020786750
10325 dyn_ssbond_ene -0.204435385572321
10326 dyn_ssbond_ene -0.192557675646151
10327 dyn_ssbond_ene -0.198400066142955
10328 dyn_ssbond_ene -0.186909125278448
10329 dyn_ssbond_ene -0.192559958508285
10330 dyn_ssbond_ene -0.181449044979786
10331 dyn_ssbond_ene -0.186911614643331
10332 dyn_ssbond_ene -0.176174171305381
10333 dyn_ssbond_ene -0.181451698271930
10334 dyn_ssbond_ene -0.171081264929712
10335 dyn_ssbond_ene -0.176176939161129
10336 dyn_ssbond_ene -0.166167049462255
10337 dyn_ssbond_ene -0.171084083951287
10340 =================================== Timing ===================================
10342 MD calculations setup: 5.07812E-02
10343 Energy & gradient evaluation: 2.58203E+00
10344 Stochastic MD setup: 0.00000E+00
10345 Stochastic MD step setup: 0.00000E+00
10346 MD steps: 1.84102E+02
10349 ============================ End of MD calculation ===========================
10350 CG processor 0 is finishing work.
10351 Total wall clock time 184.757812500000 sec