1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1L2Y_MD.inp
5 Output file : 1L2Y_MD.out_GB000
7 Sidechain potential file :
8 /users/pk376/unres-git/unres/PARAM/scinter_GB.parm
9 SCp potential file : /users/pk376/unres-git/unres/PARAM/scp.parm
10 Electrostatic potential file :
11 /users/pk376/unres-git/unres/PARAM/electr_631Gdp.parm
12 Cumulant coefficient file :
13 /users/pk376/unres-git/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
14 Torsional parameter file :
15 /users/pk376/unres-git/unres/PARAM/torsion_631Gdp.parm
16 Double torsional parameter file :
17 /users/pk376/unres-git/unres/PARAM/torsion_double_631Gdp.parm
18 SCCOR parameter file : /users/pk376/unres-git/unres/PARAM/sccor_pdb_shelly.dat
19 Bond & inertia constant file :
20 /users/pk376/unres-git/unres/PARAM/bond_AM1.parm
21 Bending parameter file :
22 /users/pk376/unres-git/unres/PARAM/theta_abinitio.parm
23 Rotamer parameter file :
24 /users/pk376/unres-git/unres/PARAM/rotamers_AM1_aura.10022007.parm
26 /users/pk376/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 Mon Jul 23 17:44:56 2012
35 compiled by jal47@matrix.chem.cornell.edu
37 OS release: 2.6.34.9-69.fc13.x86_64
38 OS version: #1 SMP Tue May 3 09:23:03 UTC 2011
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 ++++
56 Start reading THETA_PDB
59 Potential is GB , exponents are 6 12
61 Disulfide bridge parameters:
62 S-S bridge energy: -5.50
63 d0cm: 3.78 akcm: 15.10
64 akth: 11.00 akct: 12.00
65 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
66 MPI: node= 0 iseed(4)= 0 0 -46
68 ran_num 6.422640197456531E-013
74 Time limit (min): 960.0
76 Library routine used to diagonalize matrices.
78 =========================== Parameters of the MD run ===========================
81 positions: angstrom, time: 48.9 fs
82 velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2
83 energy: kcal/mol, temperature: K
85 Number of time steps: 1000000
86 Initial time step of numerical integration: 0.20000 natural units
88 A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps.
89 Short-range force cutoff 2.00 lambda 0.30
90 Maximum acceleration threshold to reduce the time step/increase split number: 10.00000
91 Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000
92 Maximum velocity threshold to reduce velocities: 20.00000
93 Frequency of property output: 10000
94 Frequency of coordinate output: 10000
95 Berendsen bath calculation
96 Temperature: 300.00000
97 Coupling constant (tau): 1.00000
98 Momenta will be reset at zero every 1000 steps
99 Velocities will be reset at random every 10000 steps
101 ============================== End of MD run setup =============================
104 Energy-term weights (unscaled):
106 WSCC= 1.000000 (SC-SC)
107 WSCP= 1.233150 (SC-p)
108 WELEC= 0.844760 (p-p electr)
109 WVDWPP= 0.231730 (p-p VDW)
110 WBOND= 1.000000 (stretching)
111 WANG= 0.629540 (bending)
112 WSCLOC= 0.105540 (SC local)
113 WTOR= 1.843160 (torsional)
114 WTORD= 1.265710 (double torsional)
115 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
116 WEL_LOC= 0.373570 (multi-body 3-rd order)
117 WCORR4= 0.192120 (multi-body 4th order)
118 WCORR5= 0.000000 (multi-body 5th order)
119 WCORR6= 0.000000 (multi-body 6th order)
120 WSCCOR= 0.000000 (back-scloc correlation)
121 WTURN3= 1.403230 (turns, 3rd order)
122 WTURN4= 0.646730 (turns, 4th order)
123 WTURN6= 0.000000 (turns, 6th order)
125 Hydrogen-bonding correlation between contact pairs of peptide groups
127 Scaling factor of 1,4 SC-p interactions: 0.400
128 General scaling factor of SC-p interactions: 1.000
130 Energy-term weights (scaled):
132 WSCC= 1.000000 (SC-SC)
133 WSCP= 1.233150 (SC-p)
134 WELEC= 0.844760 (p-p electr)
135 WVDWPP= 0.231730 (p-p VDW)
136 WBOND= 1.000000 (stretching)
137 WANG= 0.629540 (bending)
138 WSCLOC= 0.105540 (SC local)
139 WTOR= 1.843160 (torsional)
140 WTORD= 1.265710 (double torsional)
141 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
142 WEL_LOC= 0.373570 (multi-body 3-rd order)
143 WCORR4= 0.192120 (multi-body 4th order)
144 WCORR5= 0.000000 (multi-body 5th order)
145 WCORR6= 0.000000 (multi-body 6th order)
146 WSCCOR= 0.000000 (back-scloc correlatkion)
147 WTURN3= 1.403230 (turns, 3rd order)
148 WTURN4= 0.646730 (turns, 4th order)
149 WTURN6= 0.000000 (turns, 6th order)
150 Reference temperature for weights calculation: 300.000000000000
151 Parameters of the SS-bond potential:
152 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
153 11.0000000000000 AKCT 12.0000000000000
154 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
156 EBR -5.50000000000000
157 PDB data will be read from file ../../../../1L2Y.pdb
159 Backbone and SC coordinates as read from the PDB
160 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051
161 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437
162 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850
163 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
164 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074
165 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853
166 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
167 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799
168 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146
169 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676
170 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593
171 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723
172 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058
173 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675
174 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546
175 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870
176 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986
177 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688
178 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856
179 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430
180 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488
181 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754
182 nsup= 20 nstart_sup= 2
206 Boundaries in phi angle sampling:
230 nsup= 20 nstart_sup= 2 nstart_seq= 2
231 NZ_START= 2 NZ_END= 21
233 Contact order: 0.308441558441558
234 Shifting contacts: 2 2
250 +dist.constr 1 2 3 3.88 3.70E-02
252 +dist.constr 2 2 4 5.58 2.68E-02
254 +dist.constr 3 2 5 5.04 3.01E-02
256 +dist.constr 4 2 6 6.32 2.25E-02
258 +dist.constr 5 2 7 8.77 1.07E-02
260 +dist.constr 6 2 8 9.91 7.02E-03
262 +dist.constr 7 2 9 10.61 5.25E-03
264 +dist.constr 8 2 10 12.89 1.80E-03
266 +dist.constr 9 3 4 3.86 3.71E-02
268 +dist.constr 10 3 5 5.48 2.74E-02
270 +dist.constr 11 3 6 5.24 2.89E-02
272 +dist.constr 12 3 7 6.43 2.19E-02
274 +dist.constr 13 3 8 8.85 1.04E-02
276 +dist.constr 14 3 9 10.21 6.21E-03
278 +dist.constr 15 3 10 11.39 3.74E-03
280 +dist.constr 16 4 5 3.87 3.70E-02
282 +dist.constr 17 4 6 5.41 2.78E-02
284 +dist.constr 18 4 7 4.91 3.09E-02
286 +dist.constr 19 4 8 6.11 2.37E-02
288 +dist.constr 20 4 9 8.65 1.12E-02
290 +dist.constr 21 4 10 10.11 6.47E-03
292 +dist.constr 22 5 6 3.85 3.72E-02
294 +dist.constr 23 5 7 5.39 2.80E-02
296 +dist.constr 24 5 8 5.08 2.99E-02
298 +dist.constr 25 5 9 6.11 2.37E-02
300 +dist.constr 26 5 10 8.79 1.07E-02
302 +dist.constr 27 6 7 3.87 3.71E-02
304 +dist.constr 28 6 8 5.61 2.67E-02
306 +dist.constr 29 6 9 5.36 2.82E-02
308 +dist.constr 30 6 10 6.73 2.02E-02
310 +dist.constr 31 7 8 3.86 3.71E-02
312 +dist.constr 32 7 9 5.70 2.61E-02
314 +dist.constr 33 7 10 5.59 2.68E-02
316 +dist.constr 34 8 9 3.88 3.70E-02
318 +dist.constr 35 8 10 5.38 2.80E-02
320 +dist.constr 36 9 10 3.86 3.71E-02
321 +dist.constr 1 2 3 3.88 0.00 0 0.0
322 +dist.constr 2 2 4 5.58 0.00 0 0.0
323 +dist.constr 3 2 5 5.04 0.00 0 0.0
324 +dist.constr 4 2 6 6.32 0.00 0 0.0
325 +dist.constr 5 2 7 8.77 0.00 0 0.0
326 +dist.constr 6 2 8 9.91 0.00 0 0.0
327 +dist.constr 7 2 9 10.61 0.00 0 0.0
328 +dist.constr 8 2 10 12.89 0.00 0 0.0
329 +dist.constr 9 3 4 3.86 0.00 0 0.0
330 +dist.constr 10 3 5 5.48 0.00 0 0.0
331 +dist.constr 11 3 6 5.24 0.00 0 0.0
332 +dist.constr 12 3 7 6.43 0.00 0 0.0
333 +dist.constr 13 3 8 8.85 0.00 0 0.0
334 +dist.constr 14 3 9 10.21 0.00 0 0.0
335 +dist.constr 15 3 10 11.39 0.00 0 0.0
336 +dist.constr 16 4 5 3.87 0.00 0 0.0
337 +dist.constr 17 4 6 5.41 0.00 0 0.0
338 +dist.constr 18 4 7 4.91 0.00 0 0.0
339 +dist.constr 19 4 8 6.11 0.00 0 0.0
340 +dist.constr 20 4 9 8.65 0.00 0 0.0
341 +dist.constr 21 4 10 10.11 0.00 0 0.0
342 +dist.constr 22 5 6 3.85 0.00 0 0.0
343 +dist.constr 23 5 7 5.39 0.00 0 0.0
344 +dist.constr 24 5 8 5.08 0.00 0 0.0
345 +dist.constr 25 5 9 6.11 0.00 0 0.0
346 +dist.constr 26 5 10 8.79 0.00 0 0.0
347 +dist.constr 27 6 7 3.87 0.00 0 0.0
348 +dist.constr 28 6 8 5.61 0.00 0 0.0
349 +dist.constr 29 6 9 5.36 0.00 0 0.0
350 +dist.constr 30 6 10 6.73 0.00 0 0.0
351 +dist.constr 31 7 8 3.86 0.00 0 0.0
352 +dist.constr 32 7 9 5.70 0.00 0 0.0
353 +dist.constr 33 7 10 5.59 0.00 0 0.0
354 +dist.constr 34 8 9 3.88 0.00 0 0.0
355 +dist.constr 35 8 10 5.38 0.00 0 0.0
356 +dist.constr 36 9 10 3.86 0.00 0 0.0
358 Geometry of the virtual chain.
359 Res d Theta Gamma Dsc Alpha Beta
360 D 1 0.000 0.000 0.000 0.000 0.000 0.000
361 ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093
362 LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236
363 TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440
364 ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516
365 GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318
366 TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913
367 LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899
368 LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960
369 ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646
370 GLY 11 3.891 89.908 56.679 0.000 0.000 0.000
371 GLY 12 3.864 100.181 -87.304 0.000 0.000 0.000
372 PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580
373 SER 14 3.876 89.537 4.261 1.267 144.515 -129.218
374 SER 15 3.875 91.815 66.108 1.262 161.047 -100.177
375 GLY 16 3.866 101.784 70.140 0.000 0.000 0.000
376 ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716
377 PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024
378 PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417
379 PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207
380 SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341
381 D 22 3.858 114.201 180.000 0.000 0.000 0.000
384 ********************************************************************************
385 Processor 0: end reading molecular data.
386 ********************************************************************************
389 The following 36 distance constraints have been imposed
390 1 2 3 0 3.87640 0.00000 0.03702
391 2 2 4 0 5.57666 0.00000 0.02684
392 3 2 5 0 5.03889 0.00000 0.03009
393 4 2 6 0 6.31641 0.00000 0.02251
394 5 2 7 0 8.76681 0.00000 0.01075
395 6 2 8 0 9.90813 0.00000 0.00702
396 7 2 9 0 10.61482 0.00000 0.00525
397 8 2 10 0 12.89033 0.00000 0.00180
398 9 3 4 0 3.86050 0.00000 0.03711
399 10 3 5 0 5.48434 0.00000 0.02740
400 11 3 6 0 5.23878 0.00000 0.02888
401 12 3 7 0 6.42590 0.00000 0.02189
402 13 3 8 0 8.85122 0.00000 0.01043
403 14 3 9 0 10.21149 0.00000 0.00621
404 15 3 10 0 11.38863 0.00000 0.00374
405 16 4 5 0 3.87147 0.00000 0.03705
406 17 4 6 0 5.41330 0.00000 0.02783
407 18 4 7 0 4.90831 0.00000 0.03088
408 19 4 8 0 6.10832 0.00000 0.02371
409 20 4 9 0 8.64580 0.00000 0.01121
410 21 4 10 0 10.11108 0.00000 0.00647
411 22 5 6 0 3.84558 0.00000 0.03720
412 23 5 7 0 5.38909 0.00000 0.02797
413 24 5 8 0 5.07567 0.00000 0.02987
414 25 5 9 0 6.11071 0.00000 0.02369
415 26 5 10 0 8.79273 0.00000 0.01065
416 27 6 7 0 3.86660 0.00000 0.03708
417 28 6 8 0 5.60509 0.00000 0.02667
418 29 6 9 0 5.35795 0.00000 0.02816
419 30 6 10 0 6.72791 0.00000 0.02022
420 31 7 8 0 3.85852 0.00000 0.03712
421 32 7 9 0 5.69883 0.00000 0.02611
422 33 7 10 0 5.58812 0.00000 0.02678
423 34 8 9 0 3.88180 0.00000 0.03699
424 35 8 10 0 5.37698 0.00000 0.02804
425 36 9 10 0 3.86099 0.00000 0.03711
426 Mesoscopic molecular dynamics (MD) calculation.
428 ********************************************************************************
431 ====================MD calculation start====================
432 Initial velocities randomly generated
434 0 0.02267 0.06282 -0.18129 0.00000 0.00000 0.00000
435 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
436 2 -0.36014 -0.22705 -0.00171 -0.06904 -0.02446 0.24778
437 3 0.27655 0.20645 0.14150 0.26200 0.15105 0.09342
438 4 0.10834 -0.11941 0.14712 0.10330 -0.09595 0.03277
439 5 0.05798 -0.08974 0.08325 0.03879 0.02648 -0.14707
440 6 0.01211 0.16444 -0.14711 -0.01628 0.11599 -0.16511
441 7 -0.01010 -0.05513 0.03662 -0.18958 0.06429 0.04531
442 8 -0.01799 0.13439 -0.04510 0.02318 0.10657 0.03722
443 9 -0.26458 -0.01929 0.09531 -0.22533 -0.17075 -0.04594
444 10 0.14062 -0.06051 -0.18363 0.20415 -0.15549 -0.17329
445 11 -0.14145 0.13159 -0.00733 0.00000 0.00000 0.00000
446 12 0.19745 -0.24261 0.01759 0.00000 0.00000 0.00000
447 13 -0.15305 0.28008 0.07251 0.06558 0.14824 0.10057
448 14 0.11104 -0.31941 0.15684 -0.02949 -0.09688 0.05398
449 15 0.14534 0.10342 -0.23754 -0.13923 0.07952 0.07655
450 16 -0.11969 0.14757 0.15002 0.00000 0.00000 0.00000
451 17 -0.09007 -0.15856 -0.20234 -0.07955 -0.08516 -0.10245
452 18 0.24139 0.09063 0.14043 -0.02074 0.10220 0.04907
453 19 -0.14354 -0.07226 -0.29143 -0.12408 -0.06855 -0.02978
454 20 0.28536 0.09023 0.56577 0.02348 0.16297 0.19270
455 21 0.00000 0.00000 0.00000 -0.13725 -0.06434 -0.21957
456 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
457 Calling the zero-angular momentum subroutine
458 vcm right after adjustment:
459 4.226504204090251E-017 -1.020894735287500E-018 -4.083578941150001E-019
462 alpha-carbon coordinates centroid coordinates
464 D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
465 ASN( 2) 3.86050 0.00000 0.00000 2.55159 1.47985 0.06557
466 LEU( 3) 4.01193 -3.87344 0.00000 3.96088 -4.50305 -2.10206
467 TYR( 4) 7.87243 -3.87344 0.00000 10.79652 -4.89021 -1.22632
468 ILE( 5) 7.89655 -1.17680 2.77774 7.76075 0.44675 2.31935
469 GLN( 6) 5.70141 -3.47509 4.94285 3.60888 -3.02771 5.88565
470 TRP( 7) 8.16996 -6.36206 4.22016 10.77228 -8.29798 2.61912
471 LEU( 8) 11.25658 -4.20989 5.07405 12.42370 -3.38205 3.52958
472 LYS( 9) 9.76612 -2.79308 8.36640 6.86736 -2.82804 9.12493
473 ASP( 10) 9.49962 -6.42561 9.64741 7.69328 -7.25489 9.53489
474 GLY( 11) 13.31647 -6.90493 9.06335 13.31647 -6.90493 9.06335
475 GLY( 12) 13.30671 -8.01769 5.36352 13.30671 -8.01769 5.36352
476 PRO( 13) 15.31165 -11.32992 5.02827 16.17763 -10.48298 4.32295
477 SER( 14) 15.75414 -11.41497 8.87760 16.77305 -10.71800 9.16233
478 SER( 15) 11.95328 -11.92981 9.42670 11.12717 -10.97987 9.51528
479 GLY( 16) 11.45094 -15.53878 8.13618 11.45094 -15.53878 8.13618
480 ARG( 17) 9.54906 -14.31220 5.00147 7.79760 -12.40573 7.22288
481 PRO( 18) 10.53690 -13.94710 1.26956 9.62009 -14.99504 1.15440
482 PRO( 19) 10.30439 -10.55356 -0.55592 11.52337 -10.99526 -1.06954
483 PRO( 20) 6.99735 -9.68439 -2.34313 7.03150 -8.66136 -1.39345
484 SER( 21) 7.20688 -9.78655 -6.20031 7.28380 -10.16020 -6.79638
485 D ( 22) 3.89984 -8.91739 -7.98752 3.89984 -8.91739 -7.98752
487 Geometry of the virtual chain.
488 Res d Theta Gamma Dsc Alpha Beta
489 D 1 0.000 0.000 0.000 0.000 0.000 0.000
490 ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093
491 LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236
492 TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440
493 ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516
494 GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318
495 TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913
496 LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899
497 LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960
498 ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646
499 GLY 11 3.891 89.908 56.679 0.000 180.000 180.000
500 GLY 12 3.864 100.181 -87.304 0.000 180.000 180.000
501 PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580
502 SER 14 3.876 89.537 4.261 1.267 144.515 -129.218
503 SER 15 3.875 91.815 66.108 1.262 161.047 -100.177
504 GLY 16 3.866 101.784 70.140 0.000 180.000 180.000
505 ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716
506 PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024
507 PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417
508 PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207
509 SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341
510 D 22 3.858 114.201 180.000 0.000 180.000 180.000
511 Potential energy and its components
513 Virtual-chain energies:
515 EVDW= -1.798849E+01 WEIGHT= 1.000000D+00 (SC-SC)
516 EVDW2= 4.471415E+01 WEIGHT= 1.233150D+00 (SC-p)
517 EES= -9.165378E+01 WEIGHT= 8.447600D-01 (p-p)
518 EVDWPP= -3.362882E+01 WEIGHT= 2.317300D-01 (p-p VDW)
519 ESTR= 5.659036E+01 WEIGHT= 1.000000D+00 (stretching)
520 EBE= -5.669935E+00 WEIGHT= 6.295400D-01 (bending)
521 ESC= 1.734458E+02 WEIGHT= 1.055400D-01 (SC local)
522 ETORS= 1.479510E+01 WEIGHT= 1.843160D+00 (torsional)
523 ETORSD= 1.006444E+00 WEIGHT= 1.265710D+00 (double torsional)
524 EHPB= 2.258117E-31 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
525 ECORR4= -6.528803E+01 WEIGHT= 1.921200D-01 (multi-body)
526 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
527 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
528 EELLO= -4.012900E+00 WEIGHT= 3.735700D-01 (electrostatic-local)
529 ETURN3= 1.829789E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
530 ETURN4= 6.580750E-01 WEIGHT= 6.467300D-01 (turns, 4th order)
531 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
532 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
533 EDIHC= 0.000000E+00 (dihedral angle constraints)
534 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
535 UCONST= 0.000000E+00 (Constraint energy)
536 ETOT= 6.386200E+01 (total)
539 Kinetic energy 3.07644E+01
540 potential energy 6.38620E+01
541 total energy 9.46264E+01
543 maximum acceleration 1.97191E+00
545 Momenta zeroed out, time 199.80
546 Momenta zeroed out, time 399.80
547 Momenta zeroed out, time 599.80
548 Momenta zeroed out, time 799.80
549 Momenta zeroed out, time 999.80
550 Momenta zeroed out, time 1199.80
551 Momenta zeroed out, time 1399.80
552 Momenta zeroed out, time 1599.80
553 Momenta zeroed out, time 1799.80
554 Velocities reset to random values, time 1999.80
555 Momenta zeroed out, time 1999.80
556 Momenta zeroed out, time 2199.80
557 Momenta zeroed out, time 2399.80
558 Momenta zeroed out, time 2599.80
559 Momenta zeroed out, time 2799.80
560 Momenta zeroed out, time 2999.80
561 Momenta zeroed out, time 3199.80
562 Momenta zeroed out, time 3399.80
563 Momenta zeroed out, time 3599.80
564 Momenta zeroed out, time 3799.80
565 Velocities reset to random values, time 3999.80
566 Momenta zeroed out, time 3999.80
567 Momenta zeroed out, time 4199.80
568 Momenta zeroed out, time 4399.80
569 Momenta zeroed out, time 4599.80
570 Momenta zeroed out, time 4799.80
571 Momenta zeroed out, time 4999.80
572 Momenta zeroed out, time 5199.80
573 Momenta zeroed out, time 5399.80
574 Momenta zeroed out, time 5599.80
575 Momenta zeroed out, time 5799.80
576 Velocities reset to random values, time 5999.80
577 Momenta zeroed out, time 5999.80
578 Momenta zeroed out, time 6199.80
579 Momenta zeroed out, time 6399.80
580 Momenta zeroed out, time 6599.80
581 Momenta zeroed out, time 6799.80
582 Momenta zeroed out, time 6999.80
583 Momenta zeroed out, time 7199.80
584 Momenta zeroed out, time 7399.80
585 Momenta zeroed out, time 7599.80
586 Momenta zeroed out, time 7799.80
587 Velocities reset to random values, time 7999.80
588 Momenta zeroed out, time 7999.80
589 Momenta zeroed out, time 8199.80
590 Momenta zeroed out, time 8399.80
591 Momenta zeroed out, time 8599.80
592 Momenta zeroed out, time 8799.80
593 Momenta zeroed out, time 8999.80
594 Momenta zeroed out, time 9199.80
595 Momenta zeroed out, time 9399.80
596 Momenta zeroed out, time 9599.80
597 Momenta zeroed out, time 9799.80
598 Velocities reset to random values, time 9999.80
599 Momenta zeroed out, time 9999.80
600 Momenta zeroed out, time 10199.80
601 Momenta zeroed out, time 10399.80
602 Momenta zeroed out, time 10599.80
603 Momenta zeroed out, time 10799.80
604 Momenta zeroed out, time 10999.80
605 Momenta zeroed out, time 11199.80
606 Momenta zeroed out, time 11399.80
607 Momenta zeroed out, time 11599.80
608 Momenta zeroed out, time 11799.80
609 Velocities reset to random values, time 11999.80
610 Momenta zeroed out, time 11999.80
611 Momenta zeroed out, time 12199.80
612 Momenta zeroed out, time 12399.80
613 Momenta zeroed out, time 12599.80
614 Momenta zeroed out, time 12799.80
615 Momenta zeroed out, time 12999.80
616 Momenta zeroed out, time 13199.80
617 Momenta zeroed out, time 13399.80
618 Momenta zeroed out, time 13599.80
619 Momenta zeroed out, time 13799.80
620 Velocities reset to random values, time 13999.80
621 Momenta zeroed out, time 13999.80
622 Momenta zeroed out, time 14199.80
623 Momenta zeroed out, time 14399.80
624 Momenta zeroed out, time 14599.80
625 Momenta zeroed out, time 14799.80
626 Momenta zeroed out, time 14999.80
627 Momenta zeroed out, time 15199.80
628 Momenta zeroed out, time 15399.80
629 Momenta zeroed out, time 15599.80
630 Momenta zeroed out, time 15799.80
631 Velocities reset to random values, time 15999.80
632 Momenta zeroed out, time 15999.80
633 Momenta zeroed out, time 16199.80
634 Momenta zeroed out, time 16399.80
635 Momenta zeroed out, time 16599.80
636 Momenta zeroed out, time 16799.80
637 Momenta zeroed out, time 16999.80
638 Momenta zeroed out, time 17199.80
639 Momenta zeroed out, time 17399.80
640 Momenta zeroed out, time 17599.80
641 Momenta zeroed out, time 17799.80
642 Velocities reset to random values, time 17999.80
643 Momenta zeroed out, time 17999.80
644 Momenta zeroed out, time 18199.80
645 Momenta zeroed out, time 18399.80
646 Momenta zeroed out, time 18599.80
647 Momenta zeroed out, time 18799.80
648 Momenta zeroed out, time 18999.80
649 Momenta zeroed out, time 19199.80
650 Momenta zeroed out, time 19399.80
651 Momenta zeroed out, time 19599.80
652 Momenta zeroed out, time 19799.80
653 Velocities reset to random values, time 19999.80
654 Momenta zeroed out, time 19999.80
655 Momenta zeroed out, time 20199.80
656 Momenta zeroed out, time 20399.80
657 Momenta zeroed out, time 20599.80
658 Momenta zeroed out, time 20799.80
659 Momenta zeroed out, time 20999.80
660 Momenta zeroed out, time 21199.80
661 Momenta zeroed out, time 21399.80
662 Momenta zeroed out, time 21599.80
663 Momenta zeroed out, time 21799.80
664 Velocities reset to random values, time 21999.80
665 Momenta zeroed out, time 21999.80
666 Momenta zeroed out, time 22199.80
667 Momenta zeroed out, time 22399.80
668 Momenta zeroed out, time 22599.80
669 Momenta zeroed out, time 22799.80
670 Momenta zeroed out, time 22999.80
671 Momenta zeroed out, time 23199.80
672 Momenta zeroed out, time 23399.80
673 Momenta zeroed out, time 23599.80
674 Momenta zeroed out, time 23799.80
675 Velocities reset to random values, time 23999.80
676 Momenta zeroed out, time 23999.80
677 Momenta zeroed out, time 24199.80
678 Momenta zeroed out, time 24399.80
679 Momenta zeroed out, time 24599.80
680 Momenta zeroed out, time 24799.80
681 Momenta zeroed out, time 24999.80
682 Momenta zeroed out, time 25199.80
683 Momenta zeroed out, time 25399.80
684 Momenta zeroed out, time 25599.80
685 Momenta zeroed out, time 25799.80
686 Velocities reset to random values, time 25999.80
687 Momenta zeroed out, time 25999.80
688 Momenta zeroed out, time 26199.80
689 Momenta zeroed out, time 26399.80
690 Momenta zeroed out, time 26599.80
691 Momenta zeroed out, time 26799.80
692 Momenta zeroed out, time 26999.80
693 Momenta zeroed out, time 27199.80
694 Momenta zeroed out, time 27399.80
695 Momenta zeroed out, time 27599.80
696 Momenta zeroed out, time 27799.80
697 Velocities reset to random values, time 27999.80
698 Momenta zeroed out, time 27999.80
699 Momenta zeroed out, time 28199.80
700 Momenta zeroed out, time 28399.80
701 Momenta zeroed out, time 28599.80
702 Momenta zeroed out, time 28799.80
703 Momenta zeroed out, time 28999.80
704 Momenta zeroed out, time 29199.80
705 Momenta zeroed out, time 29399.80
706 Momenta zeroed out, time 29599.80
707 Momenta zeroed out, time 29799.80
708 Velocities reset to random values, time 29999.80
709 Momenta zeroed out, time 29999.80
710 Momenta zeroed out, time 30199.80
711 Momenta zeroed out, time 30399.80
712 Momenta zeroed out, time 30599.80
713 Momenta zeroed out, time 30799.80
714 Momenta zeroed out, time 30999.80
715 Momenta zeroed out, time 31199.80
716 Momenta zeroed out, time 31399.80
717 Momenta zeroed out, time 31599.80
718 Momenta zeroed out, time 31799.80
719 Velocities reset to random values, time 31999.80
720 Momenta zeroed out, time 31999.80
721 Momenta zeroed out, time 32199.80
722 Momenta zeroed out, time 32399.80
723 Momenta zeroed out, time 32599.80
724 Momenta zeroed out, time 32799.80
725 Momenta zeroed out, time 32999.80
726 Momenta zeroed out, time 33199.80
727 Momenta zeroed out, time 33399.80
728 Momenta zeroed out, time 33599.80
729 Momenta zeroed out, time 33799.80
730 Velocities reset to random values, time 33999.80
731 Momenta zeroed out, time 33999.80
732 Momenta zeroed out, time 34199.80
733 Momenta zeroed out, time 34399.80
734 Momenta zeroed out, time 34599.80
735 Momenta zeroed out, time 34799.80
736 Momenta zeroed out, time 34999.80
737 Momenta zeroed out, time 35199.80
738 Momenta zeroed out, time 35399.80
739 Momenta zeroed out, time 35599.80
740 Momenta zeroed out, time 35799.80
741 Velocities reset to random values, time 35999.80
742 Momenta zeroed out, time 35999.80
743 Momenta zeroed out, time 36199.80
744 Momenta zeroed out, time 36399.80
745 Momenta zeroed out, time 36599.80
746 Momenta zeroed out, time 36799.80
747 Momenta zeroed out, time 36999.80
748 Momenta zeroed out, time 37199.80
749 Momenta zeroed out, time 37399.80
750 Momenta zeroed out, time 37599.80
751 Momenta zeroed out, time 37799.80
752 Velocities reset to random values, time 37999.80
753 Momenta zeroed out, time 37999.80
754 Momenta zeroed out, time 38199.80
755 Momenta zeroed out, time 38399.80
756 Momenta zeroed out, time 38599.80
757 Momenta zeroed out, time 38799.80
758 Momenta zeroed out, time 38999.80
759 Momenta zeroed out, time 39199.80
760 Momenta zeroed out, time 39399.80
761 Momenta zeroed out, time 39599.80
762 Momenta zeroed out, time 39799.80
763 Velocities reset to random values, time 39999.80
764 Momenta zeroed out, time 39999.80
765 Momenta zeroed out, time 40199.80
766 Momenta zeroed out, time 40399.80
767 Momenta zeroed out, time 40599.80
768 Momenta zeroed out, time 40799.80
769 Momenta zeroed out, time 40999.80
770 Momenta zeroed out, time 41199.80
771 Momenta zeroed out, time 41399.80
772 Momenta zeroed out, time 41599.80
773 Momenta zeroed out, time 41799.80
774 Velocities reset to random values, time 41999.80
775 Momenta zeroed out, time 41999.80
776 Momenta zeroed out, time 42199.80
777 Momenta zeroed out, time 42399.80
778 Momenta zeroed out, time 42599.80
779 Momenta zeroed out, time 42799.80
780 Momenta zeroed out, time 42999.80
781 Momenta zeroed out, time 43199.80
782 Momenta zeroed out, time 43399.80
783 Momenta zeroed out, time 43599.80
784 Momenta zeroed out, time 43799.80
785 Velocities reset to random values, time 43999.80
786 Momenta zeroed out, time 43999.80
787 Momenta zeroed out, time 44199.80
788 Momenta zeroed out, time 44399.80
789 Momenta zeroed out, time 44599.80
790 Momenta zeroed out, time 44799.80
791 Momenta zeroed out, time 44999.80
792 Momenta zeroed out, time 45199.80
793 Momenta zeroed out, time 45399.80
794 Momenta zeroed out, time 45599.80
795 Momenta zeroed out, time 45799.80
796 Velocities reset to random values, time 45999.80
797 Momenta zeroed out, time 45999.80
798 Momenta zeroed out, time 46199.80
799 Momenta zeroed out, time 46399.80
800 Momenta zeroed out, time 46599.80
801 Momenta zeroed out, time 46799.80
802 Momenta zeroed out, time 46999.80
803 Momenta zeroed out, time 47199.80
804 Momenta zeroed out, time 47399.80
805 Momenta zeroed out, time 47599.80
806 Momenta zeroed out, time 47799.80
807 Velocities reset to random values, time 47999.80
808 Momenta zeroed out, time 47999.80
809 Momenta zeroed out, time 48199.80
810 Momenta zeroed out, time 48399.80
811 Momenta zeroed out, time 48599.80
812 Momenta zeroed out, time 48799.80
813 Momenta zeroed out, time 48999.80
814 Momenta zeroed out, time 49199.80
815 Momenta zeroed out, time 49399.80
816 Momenta zeroed out, time 49599.80
817 Momenta zeroed out, time 49799.80
818 Velocities reset to random values, time 49999.80
819 Momenta zeroed out, time 49999.80
820 Momenta zeroed out, time 50199.80
821 Momenta zeroed out, time 50399.80
822 Momenta zeroed out, time 50599.80
823 Momenta zeroed out, time 50799.80
824 Momenta zeroed out, time 50999.80
825 Momenta zeroed out, time 51199.80
826 Momenta zeroed out, time 51399.80
827 Momenta zeroed out, time 51599.80
828 Momenta zeroed out, time 51799.80
829 Velocities reset to random values, time 51999.80
830 Momenta zeroed out, time 51999.80
831 Momenta zeroed out, time 52199.80
832 Momenta zeroed out, time 52399.80
833 Momenta zeroed out, time 52599.80
834 Momenta zeroed out, time 52799.80
835 Momenta zeroed out, time 52999.80
836 Momenta zeroed out, time 53199.80
837 Momenta zeroed out, time 53399.80
838 Momenta zeroed out, time 53599.80
839 Momenta zeroed out, time 53799.80
840 Velocities reset to random values, time 53999.80
841 Momenta zeroed out, time 53999.80
842 Momenta zeroed out, time 54199.80
843 Momenta zeroed out, time 54399.80
844 Momenta zeroed out, time 54599.80
845 Momenta zeroed out, time 54799.80
846 Momenta zeroed out, time 54999.80
847 Momenta zeroed out, time 55199.80
848 Momenta zeroed out, time 55399.80
849 Momenta zeroed out, time 55599.80
850 Momenta zeroed out, time 55799.80
851 Velocities reset to random values, time 55999.80
852 Momenta zeroed out, time 55999.80
853 Momenta zeroed out, time 56199.80
854 Momenta zeroed out, time 56399.80
855 Momenta zeroed out, time 56599.80
856 Momenta zeroed out, time 56799.80
857 Momenta zeroed out, time 56999.80
858 Momenta zeroed out, time 57199.80
859 Momenta zeroed out, time 57399.80
860 Momenta zeroed out, time 57599.80
861 Momenta zeroed out, time 57799.80
862 Velocities reset to random values, time 57999.80
863 Momenta zeroed out, time 57999.80
864 Momenta zeroed out, time 58199.80
865 Momenta zeroed out, time 58399.80
866 Momenta zeroed out, time 58599.80
867 Momenta zeroed out, time 58799.80
868 Momenta zeroed out, time 58999.80
869 Momenta zeroed out, time 59199.80
870 Momenta zeroed out, time 59399.80
871 Momenta zeroed out, time 59599.80
872 Momenta zeroed out, time 59799.80
873 Velocities reset to random values, time 59999.80
874 Momenta zeroed out, time 59999.80
875 Momenta zeroed out, time 60199.80
876 Momenta zeroed out, time 60399.80
877 Momenta zeroed out, time 60599.80
878 Momenta zeroed out, time 60799.80
879 Momenta zeroed out, time 60999.80
880 Momenta zeroed out, time 61199.80
881 Momenta zeroed out, time 61399.80
882 Momenta zeroed out, time 61599.80
883 Momenta zeroed out, time 61799.80
884 Velocities reset to random values, time 61999.80
885 Momenta zeroed out, time 61999.80
886 Momenta zeroed out, time 62199.80
887 Momenta zeroed out, time 62399.80
888 Momenta zeroed out, time 62599.80
889 Momenta zeroed out, time 62799.80
890 Momenta zeroed out, time 62999.80
891 Momenta zeroed out, time 63199.80
892 Momenta zeroed out, time 63399.80
893 Momenta zeroed out, time 63599.80
894 Momenta zeroed out, time 63799.80
895 Velocities reset to random values, time 63999.80
896 Momenta zeroed out, time 63999.80
897 Momenta zeroed out, time 64199.80
898 Momenta zeroed out, time 64399.80
899 Momenta zeroed out, time 64599.80
900 Momenta zeroed out, time 64799.80
901 Momenta zeroed out, time 64999.80
902 Momenta zeroed out, time 65199.80
903 Momenta zeroed out, time 65399.80
904 Momenta zeroed out, time 65599.80
905 Momenta zeroed out, time 65799.80
906 Velocities reset to random values, time 65999.80
907 Momenta zeroed out, time 65999.80
908 Momenta zeroed out, time 66199.80
909 Momenta zeroed out, time 66399.80
910 Momenta zeroed out, time 66599.80
911 Momenta zeroed out, time 66799.80
912 Momenta zeroed out, time 66999.80
913 Momenta zeroed out, time 67199.80
914 Momenta zeroed out, time 67399.80
915 Momenta zeroed out, time 67599.80
916 Momenta zeroed out, time 67799.80
917 Velocities reset to random values, time 67999.80
918 Momenta zeroed out, time 67999.80
919 Momenta zeroed out, time 68199.80
920 Momenta zeroed out, time 68399.80
921 Momenta zeroed out, time 68599.80
922 Momenta zeroed out, time 68799.80
923 Momenta zeroed out, time 68999.80
924 Momenta zeroed out, time 69199.80
925 Momenta zeroed out, time 69399.80
926 Momenta zeroed out, time 69599.80
927 Momenta zeroed out, time 69799.80
928 Velocities reset to random values, time 69999.80
929 Momenta zeroed out, time 69999.80
930 Momenta zeroed out, time 70199.80
931 Momenta zeroed out, time 70399.80
932 Momenta zeroed out, time 70599.80
933 Momenta zeroed out, time 70799.80
934 Momenta zeroed out, time 70999.80
935 Momenta zeroed out, time 71199.80
936 Momenta zeroed out, time 71399.80
937 Momenta zeroed out, time 71599.80
938 Momenta zeroed out, time 71799.80
939 Velocities reset to random values, time 71999.80
940 Momenta zeroed out, time 71999.80
941 Momenta zeroed out, time 72199.80
942 Momenta zeroed out, time 72399.80
943 Momenta zeroed out, time 72599.80
944 Momenta zeroed out, time 72799.80
945 Momenta zeroed out, time 72999.80
946 Momenta zeroed out, time 73199.80
947 Momenta zeroed out, time 73399.80
948 Momenta zeroed out, time 73599.80
949 Momenta zeroed out, time 73799.80
950 Velocities reset to random values, time 73999.80
951 Momenta zeroed out, time 73999.80
952 Momenta zeroed out, time 74199.80
953 Momenta zeroed out, time 74399.80
954 Momenta zeroed out, time 74599.80
955 Momenta zeroed out, time 74799.80
956 Momenta zeroed out, time 74999.80
957 Momenta zeroed out, time 75199.80
958 Momenta zeroed out, time 75399.80
959 Momenta zeroed out, time 75599.80
960 Momenta zeroed out, time 75799.80
961 Velocities reset to random values, time 75999.80
962 Momenta zeroed out, time 75999.80
963 Momenta zeroed out, time 76199.80
964 Momenta zeroed out, time 76399.80
965 Momenta zeroed out, time 76599.80
966 Momenta zeroed out, time 76799.80
967 Momenta zeroed out, time 76999.80
968 Momenta zeroed out, time 77199.80
969 Momenta zeroed out, time 77399.80
970 Momenta zeroed out, time 77599.80
971 Momenta zeroed out, time 77799.80
972 Velocities reset to random values, time 77999.80
973 Momenta zeroed out, time 77999.80
974 Momenta zeroed out, time 78199.80
975 Momenta zeroed out, time 78399.80
976 Momenta zeroed out, time 78599.80
977 Momenta zeroed out, time 78799.80
978 Momenta zeroed out, time 78999.80
979 Momenta zeroed out, time 79199.80
980 Momenta zeroed out, time 79399.80
981 Momenta zeroed out, time 79599.80
982 Momenta zeroed out, time 79799.80
983 Velocities reset to random values, time 79999.80
984 Momenta zeroed out, time 79999.80
985 Momenta zeroed out, time 80199.80
986 Momenta zeroed out, time 80399.80
987 Momenta zeroed out, time 80599.80
988 Momenta zeroed out, time 80799.80
989 Momenta zeroed out, time 80999.80
990 Momenta zeroed out, time 81199.80
991 Momenta zeroed out, time 81399.80
992 Momenta zeroed out, time 81599.80
993 Momenta zeroed out, time 81799.80
994 Velocities reset to random values, time 81999.80
995 Momenta zeroed out, time 81999.80
996 Momenta zeroed out, time 82199.80
997 Momenta zeroed out, time 82399.80
998 Momenta zeroed out, time 82599.80
999 Momenta zeroed out, time 82799.80
1000 Momenta zeroed out, time 82999.80
1001 Momenta zeroed out, time 83199.80
1002 Momenta zeroed out, time 83399.80
1003 Momenta zeroed out, time 83599.80
1004 Momenta zeroed out, time 83799.80
1005 Velocities reset to random values, time 83999.80
1006 Momenta zeroed out, time 83999.80
1007 Momenta zeroed out, time 84199.80
1008 Momenta zeroed out, time 84399.80
1009 Momenta zeroed out, time 84599.80
1010 Momenta zeroed out, time 84799.80
1011 Momenta zeroed out, time 84999.80
1012 Momenta zeroed out, time 85199.80
1013 Momenta zeroed out, time 85399.80
1014 Momenta zeroed out, time 85599.80
1015 Momenta zeroed out, time 85799.80
1016 Velocities reset to random values, time 85999.80
1017 Momenta zeroed out, time 85999.80
1018 Momenta zeroed out, time 86199.80
1019 Momenta zeroed out, time 86399.80
1020 Momenta zeroed out, time 86599.80
1021 Momenta zeroed out, time 86799.80
1022 Momenta zeroed out, time 86999.80
1023 Momenta zeroed out, time 87199.80
1024 Momenta zeroed out, time 87399.80
1025 Momenta zeroed out, time 87599.80
1026 Momenta zeroed out, time 87799.80
1027 Velocities reset to random values, time 87999.80
1028 Momenta zeroed out, time 87999.80
1029 Momenta zeroed out, time 88199.80
1030 Momenta zeroed out, time 88399.80
1031 Momenta zeroed out, time 88599.80
1032 Momenta zeroed out, time 88799.80
1033 Momenta zeroed out, time 88999.80
1034 Momenta zeroed out, time 89199.80
1035 Momenta zeroed out, time 89399.80
1036 Momenta zeroed out, time 89599.80
1037 Momenta zeroed out, time 89799.80
1038 Velocities reset to random values, time 89999.80
1039 Momenta zeroed out, time 89999.80
1040 Momenta zeroed out, time 90199.80
1041 Momenta zeroed out, time 90399.80
1042 Momenta zeroed out, time 90599.80
1043 Momenta zeroed out, time 90799.80
1044 Momenta zeroed out, time 90999.80
1045 Momenta zeroed out, time 91199.80
1046 Momenta zeroed out, time 91399.80
1047 Momenta zeroed out, time 91599.80
1048 Momenta zeroed out, time 91799.80
1049 Velocities reset to random values, time 91999.80
1050 Momenta zeroed out, time 91999.80
1051 Momenta zeroed out, time 92199.80
1052 Momenta zeroed out, time 92399.80
1053 Momenta zeroed out, time 92599.80
1054 Momenta zeroed out, time 92799.80
1055 Momenta zeroed out, time 92999.80
1056 Momenta zeroed out, time 93199.80
1057 Momenta zeroed out, time 93399.80
1058 Momenta zeroed out, time 93599.80
1059 Momenta zeroed out, time 93799.80
1060 Velocities reset to random values, time 93999.80
1061 Momenta zeroed out, time 93999.80
1062 Momenta zeroed out, time 94199.80
1063 Momenta zeroed out, time 94399.80
1064 Momenta zeroed out, time 94599.80
1065 Momenta zeroed out, time 94799.80
1066 Momenta zeroed out, time 94999.80
1067 Momenta zeroed out, time 95199.80
1068 Momenta zeroed out, time 95399.80
1069 Momenta zeroed out, time 95599.80
1070 Momenta zeroed out, time 95799.80
1071 Velocities reset to random values, time 95999.80
1072 Momenta zeroed out, time 95999.80
1073 Momenta zeroed out, time 96199.80
1074 Momenta zeroed out, time 96399.80
1075 Momenta zeroed out, time 96599.80
1076 Momenta zeroed out, time 96799.80
1077 Momenta zeroed out, time 96999.80
1078 Momenta zeroed out, time 97199.80
1079 Momenta zeroed out, time 97399.80
1080 Momenta zeroed out, time 97599.80
1081 Momenta zeroed out, time 97799.80
1082 Velocities reset to random values, time 97999.80
1083 Momenta zeroed out, time 97999.80
1084 Momenta zeroed out, time 98199.80
1085 Momenta zeroed out, time 98399.80
1086 Momenta zeroed out, time 98599.80
1087 Momenta zeroed out, time 98799.80
1088 Momenta zeroed out, time 98999.80
1089 Momenta zeroed out, time 99199.80
1090 Momenta zeroed out, time 99399.80
1091 Momenta zeroed out, time 99599.80
1092 Momenta zeroed out, time 99799.80
1093 Velocities reset to random values, time 99999.80
1094 Momenta zeroed out, time 99999.80
1095 Momenta zeroed out, time 100199.80
1096 Momenta zeroed out, time 100399.80
1097 Momenta zeroed out, time 100599.80
1098 Momenta zeroed out, time 100799.80
1099 Momenta zeroed out, time 100999.80
1100 Momenta zeroed out, time 101199.80
1101 Momenta zeroed out, time 101399.80
1102 Momenta zeroed out, time 101599.80
1103 Momenta zeroed out, time 101799.80
1104 Velocities reset to random values, time 101999.80
1105 Momenta zeroed out, time 101999.80
1106 Momenta zeroed out, time 102199.80
1107 Momenta zeroed out, time 102399.80
1108 Momenta zeroed out, time 102599.80
1109 Momenta zeroed out, time 102799.80
1110 Momenta zeroed out, time 102999.80
1111 Momenta zeroed out, time 103199.80
1112 Momenta zeroed out, time 103399.80
1113 Momenta zeroed out, time 103599.80
1114 Momenta zeroed out, time 103799.80
1115 Velocities reset to random values, time 103999.80
1116 Momenta zeroed out, time 103999.80
1117 Momenta zeroed out, time 104199.80
1118 Momenta zeroed out, time 104399.80
1119 Momenta zeroed out, time 104599.80
1120 Momenta zeroed out, time 104799.80
1121 Momenta zeroed out, time 104999.80
1122 Momenta zeroed out, time 105199.80
1123 Momenta zeroed out, time 105399.80
1124 Momenta zeroed out, time 105599.80
1125 Momenta zeroed out, time 105799.80
1126 Velocities reset to random values, time 105999.80
1127 Momenta zeroed out, time 105999.80
1128 Momenta zeroed out, time 106199.80
1129 Momenta zeroed out, time 106399.80
1130 Momenta zeroed out, time 106599.80
1131 Momenta zeroed out, time 106799.80
1132 Momenta zeroed out, time 106999.80
1133 Momenta zeroed out, time 107199.80
1134 Momenta zeroed out, time 107399.80
1135 Momenta zeroed out, time 107599.80
1136 Momenta zeroed out, time 107799.80
1137 Velocities reset to random values, time 107999.80
1138 Momenta zeroed out, time 107999.80
1139 Momenta zeroed out, time 108199.80
1140 Momenta zeroed out, time 108399.80
1141 Momenta zeroed out, time 108599.80
1142 Momenta zeroed out, time 108799.80
1143 Momenta zeroed out, time 108999.80
1144 Momenta zeroed out, time 109199.80
1145 Momenta zeroed out, time 109399.80
1146 Momenta zeroed out, time 109599.80
1147 Momenta zeroed out, time 109799.80
1148 Velocities reset to random values, time 109999.80
1149 Momenta zeroed out, time 109999.80
1150 Momenta zeroed out, time 110199.80
1151 Momenta zeroed out, time 110399.80
1152 Momenta zeroed out, time 110599.80
1153 Momenta zeroed out, time 110799.80
1154 Momenta zeroed out, time 110999.80
1155 Momenta zeroed out, time 111199.80
1156 Momenta zeroed out, time 111399.80
1157 Momenta zeroed out, time 111599.80
1158 Momenta zeroed out, time 111799.80
1159 Velocities reset to random values, time 111999.80
1160 Momenta zeroed out, time 111999.80
1161 Momenta zeroed out, time 112199.80
1162 Momenta zeroed out, time 112399.80
1163 Momenta zeroed out, time 112599.80
1164 Momenta zeroed out, time 112799.80
1165 Momenta zeroed out, time 112999.80
1166 Momenta zeroed out, time 113199.80
1167 Momenta zeroed out, time 113399.80
1168 Momenta zeroed out, time 113599.80
1169 Momenta zeroed out, time 113799.80
1170 Velocities reset to random values, time 113999.80
1171 Momenta zeroed out, time 113999.80
1172 Momenta zeroed out, time 114199.80
1173 Momenta zeroed out, time 114399.80
1174 Momenta zeroed out, time 114599.80
1175 Momenta zeroed out, time 114799.80
1176 Momenta zeroed out, time 114999.80
1177 Momenta zeroed out, time 115199.80
1178 Momenta zeroed out, time 115399.80
1179 Momenta zeroed out, time 115599.80
1180 Momenta zeroed out, time 115799.80
1181 Velocities reset to random values, time 115999.80
1182 Momenta zeroed out, time 115999.80
1183 Momenta zeroed out, time 116199.80
1184 Momenta zeroed out, time 116399.80
1185 Momenta zeroed out, time 116599.80
1186 Momenta zeroed out, time 116799.80
1187 Momenta zeroed out, time 116999.80
1188 Momenta zeroed out, time 117199.80
1189 Momenta zeroed out, time 117399.80
1190 Momenta zeroed out, time 117599.80
1191 Momenta zeroed out, time 117799.80
1192 Velocities reset to random values, time 117999.80
1193 Momenta zeroed out, time 117999.80
1194 Momenta zeroed out, time 118199.80
1195 Momenta zeroed out, time 118399.80
1196 Momenta zeroed out, time 118599.80
1197 Momenta zeroed out, time 118799.80
1198 Momenta zeroed out, time 118999.80
1199 Momenta zeroed out, time 119199.80
1200 Momenta zeroed out, time 119399.80
1201 Momenta zeroed out, time 119599.80
1202 Momenta zeroed out, time 119799.80
1203 Velocities reset to random values, time 119999.80
1204 Momenta zeroed out, time 119999.80
1205 Momenta zeroed out, time 120199.80
1206 Momenta zeroed out, time 120399.80
1207 Momenta zeroed out, time 120599.80
1208 Momenta zeroed out, time 120799.80
1209 Momenta zeroed out, time 120999.80
1210 Momenta zeroed out, time 121199.80
1211 Momenta zeroed out, time 121399.80
1212 Momenta zeroed out, time 121599.80
1213 Momenta zeroed out, time 121799.80
1214 Velocities reset to random values, time 121999.80
1215 Momenta zeroed out, time 121999.80
1216 Momenta zeroed out, time 122199.80
1217 Momenta zeroed out, time 122399.80
1218 Momenta zeroed out, time 122599.80
1219 Momenta zeroed out, time 122799.80
1220 Momenta zeroed out, time 122999.80
1221 Momenta zeroed out, time 123199.80
1222 Momenta zeroed out, time 123399.80
1223 Momenta zeroed out, time 123599.80
1224 Momenta zeroed out, time 123799.80
1225 Velocities reset to random values, time 123999.80
1226 Momenta zeroed out, time 123999.80
1227 Momenta zeroed out, time 124199.80
1228 Momenta zeroed out, time 124399.80
1229 Momenta zeroed out, time 124599.80
1230 Momenta zeroed out, time 124799.80
1231 Momenta zeroed out, time 124999.80
1232 Momenta zeroed out, time 125199.80
1233 Momenta zeroed out, time 125399.80
1234 Momenta zeroed out, time 125599.80
1235 Momenta zeroed out, time 125799.80
1236 Velocities reset to random values, time 125999.80
1237 Momenta zeroed out, time 125999.80
1238 Momenta zeroed out, time 126199.80
1239 Momenta zeroed out, time 126399.80
1240 Momenta zeroed out, time 126599.80
1241 Momenta zeroed out, time 126799.80
1242 Momenta zeroed out, time 126999.80
1243 Momenta zeroed out, time 127199.80
1244 Momenta zeroed out, time 127399.80
1245 Momenta zeroed out, time 127599.80
1246 Momenta zeroed out, time 127799.80
1247 Velocities reset to random values, time 127999.80
1248 Momenta zeroed out, time 127999.80
1249 Momenta zeroed out, time 128199.80
1250 Momenta zeroed out, time 128399.80
1251 Momenta zeroed out, time 128599.80
1252 Momenta zeroed out, time 128799.80
1253 Momenta zeroed out, time 128999.80
1254 Momenta zeroed out, time 129199.80
1255 Momenta zeroed out, time 129399.80
1256 Momenta zeroed out, time 129599.80
1257 Momenta zeroed out, time 129799.80
1258 Velocities reset to random values, time 129999.80
1259 Momenta zeroed out, time 129999.80
1260 Momenta zeroed out, time 130199.80
1261 Momenta zeroed out, time 130399.80
1262 Momenta zeroed out, time 130599.80
1263 Momenta zeroed out, time 130799.80
1264 Momenta zeroed out, time 130999.80
1265 Momenta zeroed out, time 131199.80
1266 Momenta zeroed out, time 131399.80
1267 Momenta zeroed out, time 131599.80
1268 Momenta zeroed out, time 131799.80
1269 Velocities reset to random values, time 131999.80
1270 Momenta zeroed out, time 131999.80
1271 Momenta zeroed out, time 132199.80
1272 Momenta zeroed out, time 132399.80
1273 Momenta zeroed out, time 132599.80
1274 Momenta zeroed out, time 132799.80
1275 Momenta zeroed out, time 132999.80
1276 Momenta zeroed out, time 133199.80
1277 Momenta zeroed out, time 133399.80
1278 Momenta zeroed out, time 133599.80
1279 Momenta zeroed out, time 133799.80
1280 Velocities reset to random values, time 133999.80
1281 Momenta zeroed out, time 133999.80
1282 Momenta zeroed out, time 134199.80
1283 Momenta zeroed out, time 134399.80
1284 Momenta zeroed out, time 134599.80
1285 Momenta zeroed out, time 134799.80
1286 Momenta zeroed out, time 134999.80
1287 Momenta zeroed out, time 135199.80
1288 Momenta zeroed out, time 135399.80
1289 Momenta zeroed out, time 135599.80
1290 Momenta zeroed out, time 135799.80
1291 Velocities reset to random values, time 135999.80
1292 Momenta zeroed out, time 135999.80
1293 Momenta zeroed out, time 136199.80
1294 Momenta zeroed out, time 136399.80
1295 Momenta zeroed out, time 136599.80
1296 Momenta zeroed out, time 136799.80
1297 Momenta zeroed out, time 136999.80
1298 Momenta zeroed out, time 137199.80
1299 Momenta zeroed out, time 137399.80
1300 Momenta zeroed out, time 137599.80
1301 Momenta zeroed out, time 137799.80
1302 Velocities reset to random values, time 137999.80
1303 Momenta zeroed out, time 137999.80
1304 Momenta zeroed out, time 138199.80
1305 Momenta zeroed out, time 138399.80
1306 Momenta zeroed out, time 138599.80
1307 Momenta zeroed out, time 138799.80
1308 Momenta zeroed out, time 138999.80
1309 Momenta zeroed out, time 139199.80
1310 Momenta zeroed out, time 139399.80
1311 Momenta zeroed out, time 139599.80
1312 Momenta zeroed out, time 139799.80
1313 Velocities reset to random values, time 139999.80
1314 Momenta zeroed out, time 139999.80
1315 Momenta zeroed out, time 140199.80
1316 Momenta zeroed out, time 140399.80
1317 Momenta zeroed out, time 140599.80
1318 Momenta zeroed out, time 140799.80
1319 Momenta zeroed out, time 140999.80
1320 Momenta zeroed out, time 141199.80
1321 Momenta zeroed out, time 141399.80
1322 Momenta zeroed out, time 141599.80
1323 Momenta zeroed out, time 141799.80
1324 Velocities reset to random values, time 141999.80
1325 Momenta zeroed out, time 141999.80
1326 Momenta zeroed out, time 142199.80
1327 Momenta zeroed out, time 142399.80
1328 Momenta zeroed out, time 142599.80
1329 Momenta zeroed out, time 142799.80
1330 Momenta zeroed out, time 142999.80
1331 Momenta zeroed out, time 143199.80
1332 Momenta zeroed out, time 143399.80
1333 Momenta zeroed out, time 143599.80
1334 Momenta zeroed out, time 143799.80
1335 Velocities reset to random values, time 143999.80
1336 Momenta zeroed out, time 143999.80
1337 Momenta zeroed out, time 144199.80
1338 Momenta zeroed out, time 144399.80
1339 Momenta zeroed out, time 144599.80
1340 Momenta zeroed out, time 144799.80
1341 Momenta zeroed out, time 144999.80
1342 Momenta zeroed out, time 145199.80
1343 Momenta zeroed out, time 145399.80
1344 Momenta zeroed out, time 145599.80
1345 Momenta zeroed out, time 145799.80
1346 Velocities reset to random values, time 145999.80
1347 Momenta zeroed out, time 145999.80
1348 Momenta zeroed out, time 146199.80
1349 Momenta zeroed out, time 146399.80
1350 Momenta zeroed out, time 146599.80
1351 Momenta zeroed out, time 146799.80
1352 Momenta zeroed out, time 146999.80
1353 Momenta zeroed out, time 147199.80
1354 Momenta zeroed out, time 147399.80
1355 Momenta zeroed out, time 147599.80
1356 Momenta zeroed out, time 147799.80
1357 Velocities reset to random values, time 147999.80
1358 Momenta zeroed out, time 147999.80
1359 Momenta zeroed out, time 148199.80
1360 Momenta zeroed out, time 148399.80
1361 Momenta zeroed out, time 148599.80
1362 Momenta zeroed out, time 148799.80
1363 Momenta zeroed out, time 148999.80
1364 Momenta zeroed out, time 149199.80
1365 Momenta zeroed out, time 149399.80
1366 Momenta zeroed out, time 149599.80
1367 Momenta zeroed out, time 149799.80
1368 Velocities reset to random values, time 149999.80
1369 Momenta zeroed out, time 149999.80
1370 Momenta zeroed out, time 150199.80
1371 Momenta zeroed out, time 150399.80
1372 Momenta zeroed out, time 150599.80
1373 Momenta zeroed out, time 150799.80
1374 Momenta zeroed out, time 150999.80
1375 Momenta zeroed out, time 151199.80
1376 Momenta zeroed out, time 151399.80
1377 Momenta zeroed out, time 151599.80
1378 Momenta zeroed out, time 151799.80
1379 Velocities reset to random values, time 151999.80
1380 Momenta zeroed out, time 151999.80
1381 Momenta zeroed out, time 152199.80
1382 Momenta zeroed out, time 152399.80
1383 Momenta zeroed out, time 152599.80
1384 Momenta zeroed out, time 152799.80
1385 Momenta zeroed out, time 152999.80
1386 Momenta zeroed out, time 153199.80
1387 Momenta zeroed out, time 153399.80
1388 Momenta zeroed out, time 153599.80
1389 Momenta zeroed out, time 153799.80
1390 Velocities reset to random values, time 153999.80
1391 Momenta zeroed out, time 153999.80
1392 Momenta zeroed out, time 154199.80
1393 Momenta zeroed out, time 154399.80
1394 Momenta zeroed out, time 154599.80
1395 Momenta zeroed out, time 154799.80
1396 Momenta zeroed out, time 154999.80
1397 Momenta zeroed out, time 155199.80
1398 Momenta zeroed out, time 155399.80
1399 Momenta zeroed out, time 155599.80
1400 Momenta zeroed out, time 155799.80
1401 Velocities reset to random values, time 155999.80
1402 Momenta zeroed out, time 155999.80
1403 Momenta zeroed out, time 156199.80
1404 Momenta zeroed out, time 156399.80
1405 Momenta zeroed out, time 156599.80
1406 Momenta zeroed out, time 156799.80
1407 Momenta zeroed out, time 156999.80
1408 Momenta zeroed out, time 157199.80
1409 Momenta zeroed out, time 157399.80
1410 Momenta zeroed out, time 157599.80
1411 Momenta zeroed out, time 157799.80
1412 Velocities reset to random values, time 157999.80
1413 Momenta zeroed out, time 157999.80
1414 Momenta zeroed out, time 158199.80
1415 Momenta zeroed out, time 158399.80
1416 Momenta zeroed out, time 158599.80
1417 Momenta zeroed out, time 158799.80
1418 Momenta zeroed out, time 158999.80
1419 Momenta zeroed out, time 159199.80
1420 Momenta zeroed out, time 159399.80
1421 Momenta zeroed out, time 159599.80
1422 Momenta zeroed out, time 159799.80
1423 Velocities reset to random values, time 159999.80
1424 Momenta zeroed out, time 159999.80
1425 Momenta zeroed out, time 160199.80
1426 Momenta zeroed out, time 160399.80
1427 Momenta zeroed out, time 160599.80
1428 Momenta zeroed out, time 160799.80
1429 Momenta zeroed out, time 160999.80
1430 Momenta zeroed out, time 161199.80
1431 Momenta zeroed out, time 161399.80
1432 Momenta zeroed out, time 161599.80
1433 Momenta zeroed out, time 161799.80
1434 Velocities reset to random values, time 161999.80
1435 Momenta zeroed out, time 161999.80
1436 Momenta zeroed out, time 162199.80
1437 Momenta zeroed out, time 162399.80
1438 Momenta zeroed out, time 162599.80
1439 Momenta zeroed out, time 162799.80
1440 Momenta zeroed out, time 162999.80
1441 Momenta zeroed out, time 163199.80
1442 Momenta zeroed out, time 163399.80
1443 Momenta zeroed out, time 163599.80
1444 Momenta zeroed out, time 163799.80
1445 Velocities reset to random values, time 163999.80
1446 Momenta zeroed out, time 163999.80
1447 Momenta zeroed out, time 164199.80
1448 Momenta zeroed out, time 164399.80
1449 Momenta zeroed out, time 164599.80
1450 Momenta zeroed out, time 164799.80
1451 Momenta zeroed out, time 164999.80
1452 Momenta zeroed out, time 165199.80
1453 Momenta zeroed out, time 165399.80
1454 Momenta zeroed out, time 165599.80
1455 Momenta zeroed out, time 165799.80
1456 Velocities reset to random values, time 165999.80
1457 Momenta zeroed out, time 165999.80
1458 Momenta zeroed out, time 166199.80
1459 Momenta zeroed out, time 166399.80
1460 Momenta zeroed out, time 166599.80
1461 Momenta zeroed out, time 166799.80
1462 Momenta zeroed out, time 166999.80
1463 Momenta zeroed out, time 167199.80
1464 Momenta zeroed out, time 167399.80
1465 Momenta zeroed out, time 167599.80
1466 Momenta zeroed out, time 167799.80
1467 Velocities reset to random values, time 167999.80
1468 Momenta zeroed out, time 167999.80
1469 Momenta zeroed out, time 168199.80
1470 Momenta zeroed out, time 168399.80
1471 Momenta zeroed out, time 168599.80
1472 Momenta zeroed out, time 168799.80
1473 Momenta zeroed out, time 168999.80
1474 Momenta zeroed out, time 169199.80
1475 Momenta zeroed out, time 169399.80
1476 Momenta zeroed out, time 169599.80
1477 Momenta zeroed out, time 169799.80
1478 Velocities reset to random values, time 169999.80
1479 Momenta zeroed out, time 169999.80
1480 Momenta zeroed out, time 170199.80
1481 Momenta zeroed out, time 170399.80
1482 Momenta zeroed out, time 170599.80
1483 Momenta zeroed out, time 170799.80
1484 Momenta zeroed out, time 170999.80
1485 Momenta zeroed out, time 171199.80
1486 Momenta zeroed out, time 171399.80
1487 Momenta zeroed out, time 171599.80
1488 Momenta zeroed out, time 171799.80
1489 Velocities reset to random values, time 171999.80
1490 Momenta zeroed out, time 171999.80
1491 Momenta zeroed out, time 172199.80
1492 Momenta zeroed out, time 172399.80
1493 Momenta zeroed out, time 172599.80
1494 Momenta zeroed out, time 172799.80
1495 Momenta zeroed out, time 172999.80
1496 Momenta zeroed out, time 173199.80
1497 Momenta zeroed out, time 173399.80
1498 Momenta zeroed out, time 173599.80
1499 Momenta zeroed out, time 173799.80
1500 Velocities reset to random values, time 173999.80
1501 Momenta zeroed out, time 173999.80
1502 Momenta zeroed out, time 174199.80
1503 Momenta zeroed out, time 174399.80
1504 Momenta zeroed out, time 174599.80
1505 Momenta zeroed out, time 174799.80
1506 Momenta zeroed out, time 174999.80
1507 Momenta zeroed out, time 175199.80
1508 Momenta zeroed out, time 175399.80
1509 Momenta zeroed out, time 175599.80
1510 Momenta zeroed out, time 175799.80
1511 Velocities reset to random values, time 175999.80
1512 Momenta zeroed out, time 175999.80
1513 Momenta zeroed out, time 176199.80
1514 Momenta zeroed out, time 176399.80
1515 Momenta zeroed out, time 176599.80
1516 Momenta zeroed out, time 176799.80
1517 Momenta zeroed out, time 176999.80
1518 Momenta zeroed out, time 177199.80
1519 Momenta zeroed out, time 177399.80
1520 Momenta zeroed out, time 177599.80
1521 Momenta zeroed out, time 177799.80
1522 Velocities reset to random values, time 177999.80
1523 Momenta zeroed out, time 177999.80
1524 Momenta zeroed out, time 178199.80
1525 Momenta zeroed out, time 178399.80
1526 Momenta zeroed out, time 178599.80
1527 Momenta zeroed out, time 178799.80
1528 Momenta zeroed out, time 178999.80
1529 Momenta zeroed out, time 179199.80
1530 Momenta zeroed out, time 179399.80
1531 Momenta zeroed out, time 179599.80
1532 Momenta zeroed out, time 179799.80
1533 Velocities reset to random values, time 179999.80
1534 Momenta zeroed out, time 179999.80
1535 Momenta zeroed out, time 180199.80
1536 Momenta zeroed out, time 180399.80
1537 Momenta zeroed out, time 180599.80
1538 Momenta zeroed out, time 180799.80
1539 Momenta zeroed out, time 180999.80
1540 Momenta zeroed out, time 181199.80
1541 Momenta zeroed out, time 181399.80
1542 Momenta zeroed out, time 181599.80
1543 Momenta zeroed out, time 181799.80
1544 Velocities reset to random values, time 181999.80
1545 Momenta zeroed out, time 181999.80
1546 Momenta zeroed out, time 182199.80
1547 Momenta zeroed out, time 182399.80
1548 Momenta zeroed out, time 182599.80
1549 Momenta zeroed out, time 182799.80
1550 Momenta zeroed out, time 182999.80
1551 Momenta zeroed out, time 183199.80
1552 Momenta zeroed out, time 183399.80
1553 Momenta zeroed out, time 183599.80
1554 Momenta zeroed out, time 183799.80
1555 Velocities reset to random values, time 183999.80
1556 Momenta zeroed out, time 183999.80
1557 Momenta zeroed out, time 184199.80
1558 Momenta zeroed out, time 184399.80
1559 Momenta zeroed out, time 184599.80
1560 Momenta zeroed out, time 184799.80
1561 Momenta zeroed out, time 184999.80
1562 Momenta zeroed out, time 185199.80
1563 Momenta zeroed out, time 185399.80
1564 Momenta zeroed out, time 185599.80
1565 Momenta zeroed out, time 185799.80
1566 Velocities reset to random values, time 185999.80
1567 Momenta zeroed out, time 185999.80
1568 Momenta zeroed out, time 186199.80
1569 Momenta zeroed out, time 186399.80
1570 Momenta zeroed out, time 186599.80
1571 Momenta zeroed out, time 186799.80
1572 Momenta zeroed out, time 186999.80
1573 Momenta zeroed out, time 187199.80
1574 Momenta zeroed out, time 187399.80
1575 Momenta zeroed out, time 187599.80
1576 Momenta zeroed out, time 187799.80
1577 Velocities reset to random values, time 187999.80
1578 Momenta zeroed out, time 187999.80
1579 Momenta zeroed out, time 188199.80
1580 Momenta zeroed out, time 188399.80
1581 Momenta zeroed out, time 188599.80
1582 Momenta zeroed out, time 188799.80
1583 Momenta zeroed out, time 188999.80
1584 Momenta zeroed out, time 189199.80
1585 Momenta zeroed out, time 189399.80
1586 Momenta zeroed out, time 189599.80
1587 Momenta zeroed out, time 189799.80
1588 Velocities reset to random values, time 189999.80
1589 Momenta zeroed out, time 189999.80
1590 Momenta zeroed out, time 190199.80
1591 Momenta zeroed out, time 190399.80
1592 Momenta zeroed out, time 190599.80
1593 Momenta zeroed out, time 190799.80
1594 Momenta zeroed out, time 190999.80
1595 Momenta zeroed out, time 191199.80
1596 Momenta zeroed out, time 191399.80
1597 Momenta zeroed out, time 191599.80
1598 Momenta zeroed out, time 191799.80
1599 Velocities reset to random values, time 191999.80
1600 Momenta zeroed out, time 191999.80
1601 Momenta zeroed out, time 192199.80
1602 Momenta zeroed out, time 192399.80
1603 Momenta zeroed out, time 192599.80
1604 Momenta zeroed out, time 192799.80
1605 Momenta zeroed out, time 192999.80
1606 Momenta zeroed out, time 193199.80
1607 Momenta zeroed out, time 193399.80
1608 Momenta zeroed out, time 193599.80
1609 Momenta zeroed out, time 193799.80
1610 Velocities reset to random values, time 193999.80
1611 Momenta zeroed out, time 193999.80
1612 Momenta zeroed out, time 194199.80
1613 Momenta zeroed out, time 194399.80
1614 Momenta zeroed out, time 194599.80
1615 Momenta zeroed out, time 194799.80
1616 Momenta zeroed out, time 194999.80
1617 Momenta zeroed out, time 195199.80
1618 Momenta zeroed out, time 195399.80
1619 Momenta zeroed out, time 195599.80
1620 Momenta zeroed out, time 195799.80
1621 Velocities reset to random values, time 195999.80
1622 Momenta zeroed out, time 195999.80
1623 Momenta zeroed out, time 196199.80
1624 Momenta zeroed out, time 196399.80
1625 Momenta zeroed out, time 196599.80
1626 Momenta zeroed out, time 196799.80
1627 Momenta zeroed out, time 196999.80
1628 Momenta zeroed out, time 197199.80
1629 Momenta zeroed out, time 197399.80
1630 Momenta zeroed out, time 197599.80
1631 Momenta zeroed out, time 197799.80
1632 Velocities reset to random values, time 197999.80
1633 Momenta zeroed out, time 197999.80
1634 Momenta zeroed out, time 198199.80
1635 Momenta zeroed out, time 198399.80
1636 Momenta zeroed out, time 198599.80
1637 Momenta zeroed out, time 198799.80
1638 Momenta zeroed out, time 198999.80
1639 Momenta zeroed out, time 199199.80
1640 Momenta zeroed out, time 199399.80
1641 Momenta zeroed out, time 199599.80
1642 Momenta zeroed out, time 199799.80
1643 Velocities reset to random values, time 199999.80
1644 Momenta zeroed out, time 199999.80
1647 =================================== Timing ===================================
1649 MD calculations setup: 7.81250E-03
1650 Energy & gradient evaluation: 3.75629E+02
1651 Stochastic MD setup: 0.00000E+00
1652 Stochastic MD step setup: 0.00000E+00
1653 MD steps: 4.08812E+02
1656 ============================ End of MD calculation ===========================
1657 CG processor 0 is finishing work.
1658 Total wall clock time 415.746093750000 sec