1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1L2Y_ber.inp
5 Output file : 1L2Y_ber.out_GB000
7 Sidechain potential file : ../../../../PARAM/scinter_GB.parm
8 SCp potential file : ../../../../PARAM/scp.parm
9 Electrostatic potential file : ../../../../PARAM/electr_631Gdp.parm
10 Cumulant coefficient file :
11 ../../../../PARAM/fourier_opt.parm.1igd_hc_iter3_3
12 Torsional parameter file : ../../../../PARAM/torsion_631Gdp.parm
13 Double torsional parameter file : ../../../../PARAM/torsion_double_631Gdp.parm
14 SCCOR parameter file : ../../../../PARAM/rotcorr_AM1.parm
15 Bond & inertia constant file : ../../../../PARAM/bond_AM1.parm
16 Bending parameter file : ../../../../PARAM/theta_abinitio.parm
17 Rotamer parameter file :
18 ../../../../PARAM/rotamers_AM1_aura.10022007.parm
19 Threading database : ../../../../PARAM/patterns.cart
20 --------------------------------------------------------------------------------
21 ********************************************************************************
22 United-residue force field calculation - parallel job.
23 ********************************************************************************
24 ### LAST MODIFIED 11/03/09 1:19PM by czarek
25 ++++ Compile info ++++
26 Version 2.4 build 3228
27 compiled Thu Sep 23 07:36:26 2010
28 compiled by adam@matrix3.chem.cornell.edu
30 OS release: 2.6.27.25-170.2.72.fc10.x86_64
31 OS version: #1 SMP Sun Jun 21 18:39:34 EDT 2009
33 CPPFLAGS = -DPROCOR -DLINUX -DUNRES -DMP -DMPI ...
34 INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
37 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
38 FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...
39 FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
40 FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...
41 BIN = ../bin/unres_Tc_procor_new_em64_nh_hremd_...
42 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf_em64/l...
45 object = unres.o arcos.o cartprint.o chainbuild...
46 ++++ End of compile info ++++
48 Potential is GB , exponents are 6 12
50 Disulfide bridge parameters:
51 S-S bridge energy: -5.50
52 d0cm: 3.78 akcm: 15.10
53 akth: 11.00 akct: 12.00
54 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
55 MPI: node= 0 iseed= -3059742
56 ran_num 0.273754117333397
62 Time limit (min): 960.0
64 Library routine used to diagonalize matrices.
66 =========================== Parameters of the MD run ===========================
69 positions: angstrom, time: 48.9 fs
70 velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2
71 energy: kcal/mol, temperature: K
73 Number of time steps: 1000000
74 Initial time step of numerical integration: 0.10000 natural units
76 Maximum acceleration threshold to reduce the time step/increase split number:**********
77 Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000
78 Maximum velocity threshold to reduce velocities: 20.00000
79 Frequency of property output: 100
80 Frequency of coordinate output: 10000
81 Berendsen bath calculation
82 Temperature: 300.00000
83 Coupling constant (tau): 1.00000
84 Momenta will be reset at zero every 1000 steps
85 Velocities will be reset at random every 1000 steps
87 ============================== End of MD run setup =============================
90 Energy-term weights (unscaled):
92 WSCC= 1.000000 (SC-SC)
94 WELEC= 0.844760 (p-p electr)
95 WVDWPP= 0.231730 (p-p VDW)
96 WBOND= 1.000000 (stretching)
97 WANG= 0.629540 (bending)
98 WSCLOC= 0.105540 (SC local)
99 WTOR= 1.843160 (torsional)
100 WTORD= 1.265710 (double torsional)
101 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
102 WEL_LOC= 0.373570 (multi-body 3-rd order)
103 WCORR4= 0.192120 (multi-body 4th order)
104 WCORR5= 0.000000 (multi-body 5th order)
105 WCORR6= 0.000000 (multi-body 6th order)
106 WSCCOR= 0.000000 (back-scloc correlation)
107 WTURN3= 1.403230 (turns, 3rd order)
108 WTURN4= 0.646730 (turns, 4th order)
109 WTURN6= 0.000000 (turns, 6th order)
111 Hydrogen-bonding correlation between contact pairs of peptide groups
113 Scaling factor of 1,4 SC-p interactions: 0.400
114 General scaling factor of SC-p interactions: 1.000
116 Energy-term weights (scaled):
118 WSCC= 1.000000 (SC-SC)
119 WSCP= 1.233150 (SC-p)
120 WELEC= 0.844760 (p-p electr)
121 WVDWPP= 0.231730 (p-p VDW)
122 WBOND= 1.000000 (stretching)
123 WANG= 0.629540 (bending)
124 WSCLOC= 0.105540 (SC local)
125 WTOR= 1.843160 (torsional)
126 WTORD= 1.265710 (double torsional)
127 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
128 WEL_LOC= 0.373570 (multi-body 3-rd order)
129 WCORR4= 0.192120 (multi-body 4th order)
130 WCORR5= 0.000000 (multi-body 5th order)
131 WCORR6= 0.000000 (multi-body 6th order)
132 WSCCOR= 0.000000 (back-scloc correlatkion)
133 WTURN3= 1.403230 (turns, 3rd order)
134 WTURN4= 0.646730 (turns, 4th order)
135 WTURN6= 0.000000 (turns, 6th order)
136 Reference temperature for weights calculation: 300.000000000000
137 Parameters of the SS-bond potential:
138 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
139 11.0000000000000 AKCT 12.0000000000000
140 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
142 EBR -5.50000000000000
143 PDB data will be read from file 1L2Y.pdb
145 Backbone and SC coordinates as read from the PDB
146 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051
147 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437
148 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850
149 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
150 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074
151 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853
152 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
153 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799
154 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146
155 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676
156 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593
157 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723
158 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058
159 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675
160 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546
161 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870
162 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986
163 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688
164 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856
165 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430
166 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488
167 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754
168 nsup= 20 nstart_sup= 2
192 Boundaries in phi angle sampling:
216 nsup= 20 nstart_sup= 2 nstart_seq= 2
217 NZ_START= 2 NZ_END= 21
219 Processor 0 CG group 0 absolute rank 0 nhpb
220 0 link_start= 1 link_end 0
221 Contact order: 0.308441558441558
222 Shifting contacts: 2 2
237 Initial geometry will be read in.
239 Geometry of the virtual chain.
240 Res d Theta Gamma Dsc Alpha Beta
241 D 1 0.000 0.000 0.000 0.000 0.000 0.000
242 ASN 2 3.800 0.000 0.000 2.008 102.356 -82.317
243 LEU 3 3.800 104.929 0.000 1.782 120.092 -56.685
244 TYR 4 3.800 87.695 -100.430 3.362 152.364 85.090
245 ILE 5 3.800 81.904 72.426 1.645 134.976 -88.666
246 GLN 6 3.800 82.466 66.026 2.125 122.343 -140.945
247 TRP 7 3.800 84.466 51.434 3.368 152.178 38.024
248 LEU 8 3.800 83.945 53.508 1.782 159.052 179.471
249 LYS 9 3.800 85.396 60.569 2.379 100.558 -73.090
250 ASP 10 3.800 91.449 44.177 2.030 139.961 -144.797
251 GLY 11 3.800 94.602 67.604 0.000 0.000 0.000
252 GLY 12 3.800 101.862 -72.814 0.000 0.000 0.000
253 PRO 13 3.800 119.363 -61.916 1.422 117.453 -133.163
254 SER 14 3.800 94.363 -75.894 1.311 137.025 -106.659
255 SER 15 3.800 96.264 67.358 1.311 146.290 -130.305
256 GLY 16 3.800 138.119 129.701 0.000 0.000 0.000
257 ARG 17 3.800 96.299 -95.571 2.644 93.901 -102.747
258 PRO 18 3.800 129.702 63.972 1.422 101.025 -111.641
259 PRO 19 3.800 109.445 -74.504 1.422 113.043 -122.044
260 PRO 20 3.800 106.349 -122.306 1.422 93.778 -102.374
261 SER 21 3.800 106.042 -134.605 1.311 153.835 -143.303
262 D 22 3.800 108.718 92.113 0.000 0.000 0.000
265 ********************************************************************************
266 Processor 0: end reading molecular data.
267 ********************************************************************************
270 Mesoscopic molecular dynamics (MD) calculation.
272 ********************************************************************************
275 ====================MD calculation start====================
276 Initial velocities randomly generated
278 0 0.14116 0.06019 0.00651 0.00000 0.00000 0.00000
279 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
280 2 -0.17175 -0.01249 -0.15331 -0.02090 -0.05792 -0.09881
281 3 0.15276 0.01076 0.15619 -0.00869 -0.01649 0.14952
282 4 0.09714 0.21962 -0.00076 -0.13161 0.00105 -0.13191
283 5 -0.28995 -0.28661 -0.04399 -0.20794 -0.09712 0.06109
284 6 0.02606 -0.09397 0.00121 0.02142 0.02371 0.06777
285 7 0.14043 0.10719 0.11062 0.03017 0.12211 0.14888
286 8 -0.15894 0.05289 -0.04945 -0.08870 -0.06076 0.05527
287 9 0.00083 -0.06721 -0.12843 0.11538 -0.05179 -0.14286
288 10 0.29223 -0.07835 0.13064 0.07317 0.00083 0.11341
289 11 -0.41159 0.15104 -0.01780 0.00000 0.00000 0.00000
290 12 0.28145 -0.01326 0.08243 0.00000 0.00000 0.00000
291 13 -0.33623 0.09347 -0.10808 -0.02992 0.03048 -0.13246
292 14 0.40983 0.00917 -0.03051 0.24109 -0.19177 -0.02812
293 15 -0.14238 -0.04269 0.11329 -0.06397 -0.14551 -0.10490
294 16 -0.11159 -0.01629 0.01549 0.00000 0.00000 0.00000
295 17 0.08712 -0.04737 0.04618 0.02491 -0.13909 -0.04091
296 18 -0.17195 -0.14441 -0.13341 0.13324 -0.01700 -0.06373
297 19 0.13399 0.09745 -0.00585 0.01171 0.10181 -0.02391
298 20 -0.08296 -0.16674 0.16475 0.07397 -0.09732 -0.22217
299 21 0.00000 0.00000 0.00000 0.05726 0.10954 -0.06352
300 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
301 Calling the zero-angular momentum subroutine
302 vcm right after adjustment:
303 1.286327366462250E-017 -2.000953681163500E-017 1.837610523517500E-017
306 alpha-carbon coordinates centroid coordinates
308 D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
309 ASN( 2) 3.80000 0.00000 0.00000 4.26975 0.18095 1.94388
310 LEU( 3) 4.77894 -3.67174 0.00000 6.31901 -4.53513 -0.24135
311 TYR( 4) 5.40376 -3.34701 3.73419 7.55891 -4.78495 5.87678
312 ILE( 5) 1.60715 -3.20688 3.81267 0.73770 -2.09486 2.96799
313 GLN( 6) 1.94839 -6.79081 2.59652 1.68900 -6.04496 0.62369
314 TRP( 7) 4.28674 -7.18710 5.56554 6.59213 -8.78349 7.43105
315 LEU( 8) 1.35234 -5.80840 7.54758 1.63700 -4.28385 8.42522
316 LYS( 9) -0.53224 -8.86183 6.29662 -0.00767 -9.23195 4.00588
317 ASP( 10) 2.43549 -11.11658 7.03737 3.34686 -10.96549 5.22976
318 GLY( 11) 2.18504 -10.72111 10.80843 2.18504 -10.72111 10.80843
319 GLY( 12) 3.43786 -7.16826 11.30614 3.43786 -7.16826 11.30614
320 PRO( 13) 6.99461 -6.28836 10.29851 6.38906 -5.04979 9.95015
321 SER( 14) 8.57536 -7.97729 13.31326 8.27901 -7.31582 14.40566
322 SER( 15) 7.65918 -11.53050 12.32568 6.66212 -11.02899 11.63788
323 GLY( 16) 9.38152 -14.89751 11.95581 9.38152 -14.89751 11.95581
324 ARG( 17) 10.03694 -14.62275 8.22286 7.70563 -13.38339 8.36325
325 PRO( 18) 12.21420 -12.16088 6.31531 11.83401 -13.04317 5.26692
326 PRO( 19) 10.48638 -8.77881 6.18806 11.54928 -8.45202 7.07436
327 PRO( 20) 10.10763 -7.90895 2.50840 8.73829 -7.78513 2.87126
328 SER( 21) 11.17729 -4.27813 2.17220 10.19436 -3.61358 2.72982
329 D ( 22) 14.88269 -4.17086 1.33644 14.88269 -4.17086 1.33644
331 Geometry of the virtual chain.
332 Res d Theta Gamma Dsc Alpha Beta
333 D 1 0.000 0.000 0.000 0.000 0.000 0.000
334 ASN 2 3.800 0.000 0.000 2.008 102.356 -82.317
335 LEU 3 3.800 104.929 0.000 1.782 120.092 -56.685
336 TYR 4 3.800 87.695 -100.430 3.362 152.364 85.090
337 ILE 5 3.800 81.904 72.426 1.645 134.976 -88.666
338 GLN 6 3.800 82.466 66.026 2.125 122.343 -140.945
339 TRP 7 3.800 84.466 51.434 3.368 152.178 38.024
340 LEU 8 3.800 83.945 53.508 1.782 159.052 179.471
341 LYS 9 3.800 85.396 60.569 2.379 100.558 -73.090
342 ASP 10 3.800 91.449 44.177 2.030 139.961 -144.797
343 GLY 11 3.800 94.602 67.604 0.000 180.000 180.000
344 GLY 12 3.800 101.862 -72.814 0.000 180.000 180.000
345 PRO 13 3.800 119.363 -61.916 1.422 117.453 -133.163
346 SER 14 3.800 94.363 -75.894 1.311 137.025 -106.659
347 SER 15 3.800 96.264 67.358 1.311 146.290 -130.305
348 GLY 16 3.800 138.119 129.701 0.000 180.000 180.000
349 ARG 17 3.800 96.299 -95.571 2.644 93.901 -102.747
350 PRO 18 3.800 129.702 63.972 1.422 101.025 -111.641
351 PRO 19 3.800 109.445 -74.504 1.422 113.043 -122.045
352 PRO 20 3.800 106.349 -122.306 1.422 93.777 -102.374
353 SER 21 3.800 106.042 -134.605 1.311 153.835 -143.303
354 D 22 3.800 108.718 92.113 0.000 180.000 180.000
355 Potential energy and its components
357 Virtual-chain energies:
359 EVDW= -4.743995E+01 WEIGHT= 1.000000D+00 (SC-SC)
360 EVDW2= 5.228224E+01 WEIGHT= 1.233150D+00 (SC-p)
361 EES= -1.132072E+02 WEIGHT= 8.447600D-01 (p-p)
362 EVDWPP= 2.375178E+01 WEIGHT= 2.317300D-01 (p-p VDW)
363 ESTR= 8.998619E+00 WEIGHT= 1.000000D+00 (stretching)
364 EBE= -1.256949E+01 WEIGHT= 6.295400D-01 (bending)
365 ESC= 5.871725E+01 WEIGHT= 1.055400D-01 (SC local)
366 ETORS= 8.243370E+00 WEIGHT= 1.843160D+00 (torsional)
367 ETORSD= 2.390466E+00 WEIGHT= 1.265710D+00 (double torsional)
368 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
369 ECORR4= -8.338619E+01 WEIGHT= 1.921200D-01 (multi-body)
370 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
371 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
372 EELLO= -5.753258E+00 WEIGHT= 3.735700D-01 (electrostatic-local)
373 ETURN3= 1.901845E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
374 ETURN4= -7.304754E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
375 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
376 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
377 EDIHC= 0.000000E+00 (dihedral angle constraints)
378 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
379 UCONST= 0.000000E+00 (Constraint energy)
380 ETOT= -4.380127E+01 (total)
383 Kinetic energy 2.69321E+01
384 potential energy -4.38013E+01
385 total energy -1.68691E+01
387 maximum acceleration 2.54656E-01
389 Velocities reset to random values, time 99.90
390 Momenta zeroed out, time 99.90
391 Velocities reset to random values, time 199.90
392 Momenta zeroed out, time 199.90
393 Velocities reset to random values, time 299.90
394 Momenta zeroed out, time 299.90
395 Velocities reset to random values, time 399.90
396 Momenta zeroed out, time 399.90
397 Velocities reset to random values, time 499.90
398 Momenta zeroed out, time 499.90
399 Velocities reset to random values, time 599.90
400 Momenta zeroed out, time 599.90
401 Velocities reset to random values, time 699.90
402 Momenta zeroed out, time 699.90
403 Velocities reset to random values, time 799.90
404 Momenta zeroed out, time 799.90
405 Velocities reset to random values, time 899.90
406 Momenta zeroed out, time 899.90
407 Velocities reset to random values, time 999.90
408 Momenta zeroed out, time 999.90
409 Velocities reset to random values, time 1099.90
410 Momenta zeroed out, time 1099.90
411 Velocities reset to random values, time 1199.90
412 Momenta zeroed out, time 1199.90
413 Velocities reset to random values, time 1299.90
414 Momenta zeroed out, time 1299.90
415 Velocities reset to random values, time 1399.90
416 Momenta zeroed out, time 1399.90
417 Velocities reset to random values, time 1499.90
418 Momenta zeroed out, time 1499.90
419 Velocities reset to random values, time 1599.90
420 Momenta zeroed out, time 1599.90
421 Velocities reset to random values, time 1699.90
422 Momenta zeroed out, time 1699.90
423 Velocities reset to random values, time 1799.90
424 Momenta zeroed out, time 1799.90
425 Velocities reset to random values, time 1899.90
426 Momenta zeroed out, time 1899.90
427 Velocities reset to random values, time 1999.90
428 Momenta zeroed out, time 1999.90
429 Velocities reset to random values, time 2099.90
430 Momenta zeroed out, time 2099.90
431 Velocities reset to random values, time 2199.90
432 Momenta zeroed out, time 2199.90
433 Velocities reset to random values, time 2299.90
434 Momenta zeroed out, time 2299.90
435 Velocities reset to random values, time 2399.90
436 Momenta zeroed out, time 2399.90
437 Velocities reset to random values, time 2499.90
438 Momenta zeroed out, time 2499.90
439 Velocities reset to random values, time 2599.90
440 Momenta zeroed out, time 2599.90
441 Velocities reset to random values, time 2699.90
442 Momenta zeroed out, time 2699.90
443 Velocities reset to random values, time 2799.90
444 Momenta zeroed out, time 2799.90
445 Velocities reset to random values, time 2899.90
446 Momenta zeroed out, time 2899.90
447 Velocities reset to random values, time 2999.90
448 Momenta zeroed out, time 2999.90
449 Velocities reset to random values, time 3099.90
450 Momenta zeroed out, time 3099.90
451 Velocities reset to random values, time 3199.90
452 Momenta zeroed out, time 3199.90
453 Velocities reset to random values, time 3299.90
454 Momenta zeroed out, time 3299.90
455 Velocities reset to random values, time 3399.90
456 Momenta zeroed out, time 3399.90
457 Velocities reset to random values, time 3499.90
458 Momenta zeroed out, time 3499.90
459 Velocities reset to random values, time 3599.90
460 Momenta zeroed out, time 3599.90
461 Velocities reset to random values, time 3699.90
462 Momenta zeroed out, time 3699.90
463 Velocities reset to random values, time 3799.90
464 Momenta zeroed out, time 3799.90
465 Velocities reset to random values, time 3899.90
466 Momenta zeroed out, time 3899.90
467 Velocities reset to random values, time 3999.90
468 Momenta zeroed out, time 3999.90
469 Velocities reset to random values, time 4099.90
470 Momenta zeroed out, time 4099.90
471 Velocities reset to random values, time 4199.90
472 Momenta zeroed out, time 4199.90
473 Velocities reset to random values, time 4299.90
474 Momenta zeroed out, time 4299.90
475 Velocities reset to random values, time 4399.90
476 Momenta zeroed out, time 4399.90
477 Velocities reset to random values, time 4499.90
478 Momenta zeroed out, time 4499.90
479 Velocities reset to random values, time 4599.90
480 Momenta zeroed out, time 4599.90
481 Velocities reset to random values, time 4699.90
482 Momenta zeroed out, time 4699.90
483 Velocities reset to random values, time 4799.90
484 Momenta zeroed out, time 4799.90
485 Velocities reset to random values, time 4899.90
486 Momenta zeroed out, time 4899.90
487 Velocities reset to random values, time 4999.90
488 Momenta zeroed out, time 4999.90
489 Velocities reset to random values, time 5099.90
490 Momenta zeroed out, time 5099.90
491 Velocities reset to random values, time 5199.90
492 Momenta zeroed out, time 5199.90
493 Velocities reset to random values, time 5299.90
494 Momenta zeroed out, time 5299.90
495 Velocities reset to random values, time 5399.90
496 Momenta zeroed out, time 5399.90
497 Velocities reset to random values, time 5499.90
498 Momenta zeroed out, time 5499.90
499 Velocities reset to random values, time 5599.90
500 Momenta zeroed out, time 5599.90
501 Velocities reset to random values, time 5699.90
502 Momenta zeroed out, time 5699.90
503 Velocities reset to random values, time 5799.90
504 Momenta zeroed out, time 5799.90
505 Velocities reset to random values, time 5899.90
506 Momenta zeroed out, time 5899.90
507 Velocities reset to random values, time 5999.90
508 Momenta zeroed out, time 5999.90
509 Velocities reset to random values, time 6099.90
510 Momenta zeroed out, time 6099.90
511 Velocities reset to random values, time 6199.90
512 Momenta zeroed out, time 6199.90
513 Velocities reset to random values, time 6299.90
514 Momenta zeroed out, time 6299.90
515 Velocities reset to random values, time 6399.90
516 Momenta zeroed out, time 6399.90
517 Velocities reset to random values, time 6499.90
518 Momenta zeroed out, time 6499.90
519 Velocities reset to random values, time 6599.90
520 Momenta zeroed out, time 6599.90
521 Velocities reset to random values, time 6699.90
522 Momenta zeroed out, time 6699.90
523 Velocities reset to random values, time 6799.90
524 Momenta zeroed out, time 6799.90
525 Velocities reset to random values, time 6899.90
526 Momenta zeroed out, time 6899.90
527 Velocities reset to random values, time 6999.90
528 Momenta zeroed out, time 6999.90
529 Velocities reset to random values, time 7099.90
530 Momenta zeroed out, time 7099.90
531 Velocities reset to random values, time 7199.90
532 Momenta zeroed out, time 7199.90
533 Velocities reset to random values, time 7299.90
534 Momenta zeroed out, time 7299.90
535 Velocities reset to random values, time 7399.90
536 Momenta zeroed out, time 7399.90
537 Velocities reset to random values, time 7499.90
538 Momenta zeroed out, time 7499.90
539 Velocities reset to random values, time 7599.90
540 Momenta zeroed out, time 7599.90
541 Velocities reset to random values, time 7699.90
542 Momenta zeroed out, time 7699.90
543 Velocities reset to random values, time 7799.90
544 Momenta zeroed out, time 7799.90
545 Velocities reset to random values, time 7899.90
546 Momenta zeroed out, time 7899.90
547 Velocities reset to random values, time 7999.90
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549 Velocities reset to random values, time 8099.90
550 Momenta zeroed out, time 8099.90
551 Velocities reset to random values, time 8199.90
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553 Velocities reset to random values, time 8299.90
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555 Velocities reset to random values, time 8399.90
556 Momenta zeroed out, time 8399.90
557 Velocities reset to random values, time 8499.90
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559 Velocities reset to random values, time 8599.90
560 Momenta zeroed out, time 8599.90
561 Velocities reset to random values, time 8699.90
562 Momenta zeroed out, time 8699.90
563 Velocities reset to random values, time 8799.90
564 Momenta zeroed out, time 8799.90
565 Velocities reset to random values, time 8899.90
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567 Velocities reset to random values, time 8999.90
568 Momenta zeroed out, time 8999.90
569 Velocities reset to random values, time 9099.90
570 Momenta zeroed out, time 9099.90
571 Velocities reset to random values, time 9199.90
572 Momenta zeroed out, time 9199.90
573 Velocities reset to random values, time 9299.90
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575 Velocities reset to random values, time 9399.90
576 Momenta zeroed out, time 9399.90
577 Velocities reset to random values, time 9499.90
578 Momenta zeroed out, time 9499.90
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580 Momenta zeroed out, time 9599.90
581 Velocities reset to random values, time 9699.90
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585 Velocities reset to random values, time 9899.90
586 Momenta zeroed out, time 9899.90
587 Velocities reset to random values, time 9999.90
588 Momenta zeroed out, time 9999.90
589 Velocities reset to random values, time 10099.90
590 Momenta zeroed out, time 10099.90
591 Velocities reset to random values, time 10199.90
592 Momenta zeroed out, time 10199.90
593 Velocities reset to random values, time 10299.90
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595 Velocities reset to random values, time 10399.90
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597 Velocities reset to random values, time 10499.90
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600 Momenta zeroed out, time 10599.90
601 Velocities reset to random values, time 10699.90
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603 Velocities reset to random values, time 10799.90
604 Momenta zeroed out, time 10799.90
605 Velocities reset to random values, time 10899.90
606 Momenta zeroed out, time 10899.90
607 Velocities reset to random values, time 10999.90
608 Momenta zeroed out, time 10999.90
609 Velocities reset to random values, time 11099.90
610 Momenta zeroed out, time 11099.90
611 Velocities reset to random values, time 11199.90
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613 Velocities reset to random values, time 11299.90
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616 Momenta zeroed out, time 11399.90
617 Velocities reset to random values, time 11499.90
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619 Velocities reset to random values, time 11599.90
620 Momenta zeroed out, time 11599.90
621 Velocities reset to random values, time 11699.90
622 Momenta zeroed out, time 11699.90
623 Velocities reset to random values, time 11799.90
624 Momenta zeroed out, time 11799.90
625 Velocities reset to random values, time 11899.90
626 Momenta zeroed out, time 11899.90
627 Velocities reset to random values, time 11999.90
628 Momenta zeroed out, time 11999.90
629 Velocities reset to random values, time 12099.90
630 Momenta zeroed out, time 12099.90
631 Velocities reset to random values, time 12199.90
632 Momenta zeroed out, time 12199.90
633 Velocities reset to random values, time 12299.90
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635 Velocities reset to random values, time 12399.90
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637 Velocities reset to random values, time 12499.90
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639 Velocities reset to random values, time 12599.90
640 Momenta zeroed out, time 12599.90
641 Velocities reset to random values, time 12699.90
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643 Velocities reset to random values, time 12799.90
644 Momenta zeroed out, time 12799.90
645 Velocities reset to random values, time 12899.90
646 Momenta zeroed out, time 12899.90
647 Velocities reset to random values, time 12999.90
648 Momenta zeroed out, time 12999.90
649 Velocities reset to random values, time 13099.90
650 Momenta zeroed out, time 13099.90
651 Velocities reset to random values, time 13199.90
652 Momenta zeroed out, time 13199.90
653 Velocities reset to random values, time 13299.90
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655 Velocities reset to random values, time 13399.90
656 Momenta zeroed out, time 13399.90
657 Velocities reset to random values, time 13499.90
658 Momenta zeroed out, time 13499.90
659 Velocities reset to random values, time 13599.90
660 Momenta zeroed out, time 13599.90
661 Velocities reset to random values, time 13699.90
662 Momenta zeroed out, time 13699.90
663 Velocities reset to random values, time 13799.90
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665 Velocities reset to random values, time 13899.90
666 Momenta zeroed out, time 13899.90
667 Velocities reset to random values, time 13999.90
668 Momenta zeroed out, time 13999.90
669 Velocities reset to random values, time 14099.90
670 Momenta zeroed out, time 14099.90
671 Velocities reset to random values, time 14199.90
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673 Velocities reset to random values, time 14299.90
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675 Velocities reset to random values, time 14399.90
676 Momenta zeroed out, time 14399.90
677 Velocities reset to random values, time 14499.90
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679 Velocities reset to random values, time 14599.90
680 Momenta zeroed out, time 14599.90
681 Velocities reset to random values, time 14699.90
682 Momenta zeroed out, time 14699.90
683 Velocities reset to random values, time 14799.90
684 Momenta zeroed out, time 14799.90
685 Velocities reset to random values, time 14899.90
686 Momenta zeroed out, time 14899.90
687 Velocities reset to random values, time 14999.90
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689 Velocities reset to random values, time 15099.90
690 Momenta zeroed out, time 15099.90
691 Velocities reset to random values, time 15199.90
692 Momenta zeroed out, time 15199.90
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695 Velocities reset to random values, time 15399.90
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697 Velocities reset to random values, time 15499.90
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699 Velocities reset to random values, time 15599.90
700 Momenta zeroed out, time 15599.90
701 Velocities reset to random values, time 15699.90
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703 Velocities reset to random values, time 15799.90
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705 Velocities reset to random values, time 15899.90
706 Momenta zeroed out, time 15899.90
707 Velocities reset to random values, time 15999.90
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709 Velocities reset to random values, time 16099.90
710 Momenta zeroed out, time 16099.90
711 Velocities reset to random values, time 16199.90
712 Momenta zeroed out, time 16199.90
713 Velocities reset to random values, time 16299.90
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715 Velocities reset to random values, time 16399.90
716 Momenta zeroed out, time 16399.90
717 Velocities reset to random values, time 16499.90
718 Momenta zeroed out, time 16499.90
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720 Momenta zeroed out, time 16599.90
721 Velocities reset to random values, time 16699.90
722 Momenta zeroed out, time 16699.90
723 Velocities reset to random values, time 16799.90
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725 Velocities reset to random values, time 16899.90
726 Momenta zeroed out, time 16899.90
727 Velocities reset to random values, time 16999.90
728 Momenta zeroed out, time 16999.90
729 Velocities reset to random values, time 17099.90
730 Momenta zeroed out, time 17099.90
731 Velocities reset to random values, time 17199.90
732 Momenta zeroed out, time 17199.90
733 Velocities reset to random values, time 17299.90
734 Momenta zeroed out, time 17299.90
735 Velocities reset to random values, time 17399.90
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737 Velocities reset to random values, time 17499.90
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739 Velocities reset to random values, time 17599.90
740 Momenta zeroed out, time 17599.90
741 Velocities reset to random values, time 17699.90
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744 Momenta zeroed out, time 17799.90
745 Velocities reset to random values, time 17899.90
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747 Velocities reset to random values, time 17999.90
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749 Velocities reset to random values, time 18099.90
750 Momenta zeroed out, time 18099.90
751 Velocities reset to random values, time 18199.90
752 Momenta zeroed out, time 18199.90
753 Velocities reset to random values, time 18299.90
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755 Velocities reset to random values, time 18399.90
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757 Velocities reset to random values, time 18499.90
758 Momenta zeroed out, time 18499.90
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761 Velocities reset to random values, time 18699.90
762 Momenta zeroed out, time 18699.90
763 Velocities reset to random values, time 18799.90
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765 Velocities reset to random values, time 18899.90
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767 Velocities reset to random values, time 18999.90
768 Momenta zeroed out, time 18999.90
769 Velocities reset to random values, time 19099.90
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771 Velocities reset to random values, time 19199.90
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773 Velocities reset to random values, time 19299.90
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775 Velocities reset to random values, time 19399.90
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781 Velocities reset to random values, time 19699.90
782 Momenta zeroed out, time 19699.90
783 Velocities reset to random values, time 19799.90
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785 Velocities reset to random values, time 19899.90
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787 Velocities reset to random values, time 19999.90
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790 Momenta zeroed out, time 20099.90
791 Velocities reset to random values, time 20199.90
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797 Velocities reset to random values, time 20499.90
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801 Velocities reset to random values, time 20699.90
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804 Momenta zeroed out, time 20799.90
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807 Velocities reset to random values, time 20999.90
808 Momenta zeroed out, time 20999.90
809 Velocities reset to random values, time 21099.90
810 Momenta zeroed out, time 21099.90
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812 Momenta zeroed out, time 21199.90
813 Velocities reset to random values, time 21299.90
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817 Velocities reset to random values, time 21499.90
818 Momenta zeroed out, time 21499.90
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820 Momenta zeroed out, time 21599.90
821 Velocities reset to random values, time 21699.90
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825 Velocities reset to random values, time 21899.90
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827 Velocities reset to random values, time 21999.90
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829 Velocities reset to random values, time 22099.90
830 Momenta zeroed out, time 22099.90
831 Velocities reset to random values, time 22199.90
832 Momenta zeroed out, time 22199.90
833 Velocities reset to random values, time 22299.90
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835 Velocities reset to random values, time 22399.90
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838 Momenta zeroed out, time 22499.90
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840 Momenta zeroed out, time 22599.90
841 Velocities reset to random values, time 22699.90
842 Momenta zeroed out, time 22699.90
843 Velocities reset to random values, time 22799.90
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846 Momenta zeroed out, time 22899.90
847 Velocities reset to random values, time 22999.90
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850 Momenta zeroed out, time 23099.90
851 Velocities reset to random values, time 23199.90
852 Momenta zeroed out, time 23199.90
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855 Velocities reset to random values, time 23399.90
856 Momenta zeroed out, time 23399.90
857 Velocities reset to random values, time 23499.90
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861 Velocities reset to random values, time 23699.90
862 Momenta zeroed out, time 23699.90
863 Velocities reset to random values, time 23799.90
864 Momenta zeroed out, time 23799.90
865 Velocities reset to random values, time 23899.90
866 Momenta zeroed out, time 23899.90
867 Velocities reset to random values, time 23999.90
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869 Velocities reset to random values, time 24099.90
870 Momenta zeroed out, time 24099.90
871 Velocities reset to random values, time 24199.90
872 Momenta zeroed out, time 24199.90
873 Velocities reset to random values, time 24299.90
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875 Velocities reset to random values, time 24399.90
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877 Velocities reset to random values, time 24499.90
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879 Velocities reset to random values, time 24599.90
880 Momenta zeroed out, time 24599.90
881 Velocities reset to random values, time 24699.90
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883 Velocities reset to random values, time 24799.90
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886 Momenta zeroed out, time 24899.90
887 Velocities reset to random values, time 24999.90
888 Momenta zeroed out, time 24999.90
889 Velocities reset to random values, time 25099.90
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891 Velocities reset to random values, time 25199.90
892 Momenta zeroed out, time 25199.90
893 Velocities reset to random values, time 25299.90
894 Momenta zeroed out, time 25299.90
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896 Momenta zeroed out, time 25399.90
897 Velocities reset to random values, time 25499.90
898 Momenta zeroed out, time 25499.90
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900 Momenta zeroed out, time 25599.90
901 Velocities reset to random values, time 25699.90
902 Momenta zeroed out, time 25699.90
903 Velocities reset to random values, time 25799.90
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906 Momenta zeroed out, time 25899.90
907 Velocities reset to random values, time 25999.90
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909 Velocities reset to random values, time 26099.90
910 Momenta zeroed out, time 26099.90
911 Velocities reset to random values, time 26199.90
912 Momenta zeroed out, time 26199.90
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915 Velocities reset to random values, time 26399.90
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920 Momenta zeroed out, time 26599.90
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924 Momenta zeroed out, time 26799.90
925 Velocities reset to random values, time 26899.90
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929 Velocities reset to random values, time 27099.90
930 Momenta zeroed out, time 27099.90
931 Velocities reset to random values, time 27199.90
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933 Velocities reset to random values, time 27299.90
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935 Velocities reset to random values, time 27399.90
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937 Velocities reset to random values, time 27499.90
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939 Velocities reset to random values, time 27599.90
940 Momenta zeroed out, time 27599.90
941 Velocities reset to random values, time 27699.90
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945 Velocities reset to random values, time 27899.90
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947 Velocities reset to random values, time 27999.90
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949 Velocities reset to random values, time 28099.90
950 Momenta zeroed out, time 28099.90
951 Velocities reset to random values, time 28199.90
952 Momenta zeroed out, time 28199.90
953 Velocities reset to random values, time 28299.90
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955 Velocities reset to random values, time 28399.90
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957 Velocities reset to random values, time 28499.90
958 Momenta zeroed out, time 28499.90
959 Velocities reset to random values, time 28599.90
960 Momenta zeroed out, time 28599.90
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963 Velocities reset to random values, time 28799.90
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965 Velocities reset to random values, time 28899.90
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967 Velocities reset to random values, time 28999.90
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969 Velocities reset to random values, time 29099.90
970 Momenta zeroed out, time 29099.90
971 Velocities reset to random values, time 29199.90
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973 Velocities reset to random values, time 29299.90
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975 Velocities reset to random values, time 29399.90
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978 Momenta zeroed out, time 29499.90
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980 Momenta zeroed out, time 29599.90
981 Velocities reset to random values, time 29699.90
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985 Velocities reset to random values, time 29899.90
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987 Velocities reset to random values, time 29999.90
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989 Velocities reset to random values, time 30099.90
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991 Velocities reset to random values, time 30199.90
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993 Velocities reset to random values, time 30299.90
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1000 Momenta zeroed out, time 30599.90
1001 Velocities reset to random values, time 30699.90
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1003 Velocities reset to random values, time 30799.90
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1005 Velocities reset to random values, time 30899.90
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1007 Velocities reset to random values, time 30999.90
1008 Momenta zeroed out, time 30999.90
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1021 Velocities reset to random values, time 31699.90
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1024 Momenta zeroed out, time 31799.90
1025 Velocities reset to random values, time 31899.90
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1027 Velocities reset to random values, time 31999.90
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1029 Velocities reset to random values, time 32099.90
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1031 Velocities reset to random values, time 32199.90
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1038 Momenta zeroed out, time 32499.90
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1049 Velocities reset to random values, time 33099.90
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1065 Velocities reset to random values, time 33899.90
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1067 Velocities reset to random values, time 33999.90
1068 Momenta zeroed out, time 33999.90
1069 Velocities reset to random values, time 34099.90
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1080 Momenta zeroed out, time 34599.90
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1101 Velocities reset to random values, time 35699.90
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1103 Velocities reset to random values, time 35799.90
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1111 Velocities reset to random values, time 36199.90
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1131 Velocities reset to random values, time 37199.90
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1177 Velocities reset to random values, time 39499.90
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1576 Momenta zeroed out, time 59399.90
1577 Velocities reset to random values, time 59499.90
1578 Momenta zeroed out, time 59499.90
1579 Velocities reset to random values, time 59599.90
1580 Momenta zeroed out, time 59599.90
1581 Velocities reset to random values, time 59699.90
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1587 Velocities reset to random values, time 59999.90
1588 Momenta zeroed out, time 59999.90
1589 Velocities reset to random values, time 60099.90
1590 Momenta zeroed out, time 60099.90
1591 Velocities reset to random values, time 60199.90
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1593 Velocities reset to random values, time 60299.90
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1595 Velocities reset to random values, time 60399.90
1596 Momenta zeroed out, time 60399.90
1597 Velocities reset to random values, time 60499.90
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1600 Momenta zeroed out, time 60599.90
1601 Velocities reset to random values, time 60699.90
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1607 Velocities reset to random values, time 60999.90
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1611 Velocities reset to random values, time 61199.90
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1625 Velocities reset to random values, time 61899.90
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1627 Velocities reset to random values, time 61999.90
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1629 Velocities reset to random values, time 62099.90
1630 Momenta zeroed out, time 62099.90
1631 Velocities reset to random values, time 62199.90
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1633 Velocities reset to random values, time 62299.90
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1635 Velocities reset to random values, time 62399.90
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1641 Velocities reset to random values, time 62699.90
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1644 Momenta zeroed out, time 62799.90
1645 Velocities reset to random values, time 62899.90
1646 Momenta zeroed out, time 62899.90
1647 Velocities reset to random values, time 62999.90
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1649 Velocities reset to random values, time 63099.90
1650 Momenta zeroed out, time 63099.90
1651 Velocities reset to random values, time 63199.90
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1653 Velocities reset to random values, time 63299.90
1654 Momenta zeroed out, time 63299.90
1655 Velocities reset to random values, time 63399.90
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1657 Velocities reset to random values, time 63499.90
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1659 Velocities reset to random values, time 63599.90
1660 Momenta zeroed out, time 63599.90
1661 Velocities reset to random values, time 63699.90
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1663 Velocities reset to random values, time 63799.90
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1665 Velocities reset to random values, time 63899.90
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1667 Velocities reset to random values, time 63999.90
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1669 Velocities reset to random values, time 64099.90
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1671 Velocities reset to random values, time 64199.90
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1673 Velocities reset to random values, time 64299.90
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1677 Velocities reset to random values, time 64499.90
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1680 Momenta zeroed out, time 64599.90
1681 Velocities reset to random values, time 64699.90
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1684 Momenta zeroed out, time 64799.90
1685 Velocities reset to random values, time 64899.90
1686 Momenta zeroed out, time 64899.90
1687 Velocities reset to random values, time 64999.90
1688 Momenta zeroed out, time 64999.90
1689 Velocities reset to random values, time 65099.90
1690 Momenta zeroed out, time 65099.90
1691 Velocities reset to random values, time 65199.90
1692 Momenta zeroed out, time 65199.90
1693 Velocities reset to random values, time 65299.90
1694 Momenta zeroed out, time 65299.90
1695 Velocities reset to random values, time 65399.90
1696 Momenta zeroed out, time 65399.90
1697 Velocities reset to random values, time 65499.90
1698 Momenta zeroed out, time 65499.90
1699 Velocities reset to random values, time 65599.90
1700 Momenta zeroed out, time 65599.90
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1707 Velocities reset to random values, time 65999.90
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1709 Velocities reset to random values, time 66099.90
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1711 Velocities reset to random values, time 66199.90
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1717 Velocities reset to random values, time 66499.90
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1725 Velocities reset to random values, time 66899.90
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1727 Velocities reset to random values, time 66999.90
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1729 Velocities reset to random values, time 67099.90
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1731 Velocities reset to random values, time 67199.90
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1735 Velocities reset to random values, time 67399.90
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1741 Velocities reset to random values, time 67699.90
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1744 Momenta zeroed out, time 67799.90
1745 Velocities reset to random values, time 67899.90
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1747 Velocities reset to random values, time 67999.90
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1751 Velocities reset to random values, time 68199.90
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1755 Velocities reset to random values, time 68399.90
1756 Momenta zeroed out, time 68399.90
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1759 Velocities reset to random values, time 68599.90
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1765 Velocities reset to random values, time 68899.90
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1767 Velocities reset to random values, time 68999.90
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1769 Velocities reset to random values, time 69099.90
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1771 Velocities reset to random values, time 69199.90
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1787 Velocities reset to random values, time 69999.90
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1789 Velocities reset to random values, time 70099.90
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1791 Velocities reset to random values, time 70199.90
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1800 Momenta zeroed out, time 70599.90
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1827 Velocities reset to random values, time 71999.90
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1831 Velocities reset to random values, time 72199.90
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1869 Velocities reset to random values, time 74099.90
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1873 Velocities reset to random values, time 74299.90
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1891 Velocities reset to random values, time 75199.90
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1900 Momenta zeroed out, time 75599.90
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1911 Velocities reset to random values, time 76199.90
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1914 Momenta zeroed out, time 76299.90
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1918 Momenta zeroed out, time 76499.90
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2015 Velocities reset to random values, time 81399.90
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2019 Velocities reset to random values, time 81599.90
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2025 Velocities reset to random values, time 81899.90
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2069 Velocities reset to random values, time 84099.90
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2073 Velocities reset to random values, time 84299.90
2074 Momenta zeroed out, time 84299.90
2075 Velocities reset to random values, time 84399.90
2076 Momenta zeroed out, time 84399.90
2077 Velocities reset to random values, time 84499.90
2078 Momenta zeroed out, time 84499.90
2079 Velocities reset to random values, time 84599.90
2080 Momenta zeroed out, time 84599.90
2081 Velocities reset to random values, time 84699.90
2082 Momenta zeroed out, time 84699.90
2083 Velocities reset to random values, time 84799.90
2084 Momenta zeroed out, time 84799.90
2085 Velocities reset to random values, time 84899.90
2086 Momenta zeroed out, time 84899.90
2087 Velocities reset to random values, time 84999.90
2088 Momenta zeroed out, time 84999.90
2089 Velocities reset to random values, time 85099.90
2090 Momenta zeroed out, time 85099.90
2091 Velocities reset to random values, time 85199.90
2092 Momenta zeroed out, time 85199.90
2093 Velocities reset to random values, time 85299.90
2094 Momenta zeroed out, time 85299.90
2095 Velocities reset to random values, time 85399.90
2096 Momenta zeroed out, time 85399.90
2097 Velocities reset to random values, time 85499.90
2098 Momenta zeroed out, time 85499.90
2099 Velocities reset to random values, time 85599.90
2100 Momenta zeroed out, time 85599.90
2101 Velocities reset to random values, time 85699.90
2102 Momenta zeroed out, time 85699.90
2103 Velocities reset to random values, time 85799.90
2104 Momenta zeroed out, time 85799.90
2105 Velocities reset to random values, time 85899.90
2106 Momenta zeroed out, time 85899.90
2107 Velocities reset to random values, time 85999.90
2108 Momenta zeroed out, time 85999.90
2109 Velocities reset to random values, time 86099.90
2110 Momenta zeroed out, time 86099.90
2111 Velocities reset to random values, time 86199.90
2112 Momenta zeroed out, time 86199.90
2113 Velocities reset to random values, time 86299.90
2114 Momenta zeroed out, time 86299.90
2115 Velocities reset to random values, time 86399.90
2116 Momenta zeroed out, time 86399.90
2117 Velocities reset to random values, time 86499.90
2118 Momenta zeroed out, time 86499.90
2119 Velocities reset to random values, time 86599.90
2120 Momenta zeroed out, time 86599.90
2121 Velocities reset to random values, time 86699.90
2122 Momenta zeroed out, time 86699.90
2123 Velocities reset to random values, time 86799.90
2124 Momenta zeroed out, time 86799.90
2125 Velocities reset to random values, time 86899.90
2126 Momenta zeroed out, time 86899.90
2127 Velocities reset to random values, time 86999.90
2128 Momenta zeroed out, time 86999.90
2129 Velocities reset to random values, time 87099.90
2130 Momenta zeroed out, time 87099.90
2131 Velocities reset to random values, time 87199.90
2132 Momenta zeroed out, time 87199.90
2133 Velocities reset to random values, time 87299.90
2134 Momenta zeroed out, time 87299.90
2135 Velocities reset to random values, time 87399.90
2136 Momenta zeroed out, time 87399.90
2137 Velocities reset to random values, time 87499.90
2138 Momenta zeroed out, time 87499.90
2139 Velocities reset to random values, time 87599.90
2140 Momenta zeroed out, time 87599.90
2141 Velocities reset to random values, time 87699.90
2142 Momenta zeroed out, time 87699.90
2143 Velocities reset to random values, time 87799.90
2144 Momenta zeroed out, time 87799.90
2145 Velocities reset to random values, time 87899.90
2146 Momenta zeroed out, time 87899.90
2147 Velocities reset to random values, time 87999.90
2148 Momenta zeroed out, time 87999.90
2149 Velocities reset to random values, time 88099.90
2150 Momenta zeroed out, time 88099.90
2151 Velocities reset to random values, time 88199.90
2152 Momenta zeroed out, time 88199.90
2153 Velocities reset to random values, time 88299.90
2154 Momenta zeroed out, time 88299.90
2155 Velocities reset to random values, time 88399.90
2156 Momenta zeroed out, time 88399.90
2157 Velocities reset to random values, time 88499.90
2158 Momenta zeroed out, time 88499.90
2159 Velocities reset to random values, time 88599.90
2160 Momenta zeroed out, time 88599.90
2161 Velocities reset to random values, time 88699.90
2162 Momenta zeroed out, time 88699.90
2163 Velocities reset to random values, time 88799.90
2164 Momenta zeroed out, time 88799.90
2165 Velocities reset to random values, time 88899.90
2166 Momenta zeroed out, time 88899.90
2167 Velocities reset to random values, time 88999.90
2168 Momenta zeroed out, time 88999.90
2169 Velocities reset to random values, time 89099.90
2170 Momenta zeroed out, time 89099.90
2171 Velocities reset to random values, time 89199.90
2172 Momenta zeroed out, time 89199.90
2173 Velocities reset to random values, time 89299.90
2174 Momenta zeroed out, time 89299.90
2175 Velocities reset to random values, time 89399.90
2176 Momenta zeroed out, time 89399.90
2177 Velocities reset to random values, time 89499.90
2178 Momenta zeroed out, time 89499.90
2179 Velocities reset to random values, time 89599.90
2180 Momenta zeroed out, time 89599.90
2181 Velocities reset to random values, time 89699.90
2182 Momenta zeroed out, time 89699.90
2183 Velocities reset to random values, time 89799.90
2184 Momenta zeroed out, time 89799.90
2185 Velocities reset to random values, time 89899.90
2186 Momenta zeroed out, time 89899.90
2187 Velocities reset to random values, time 89999.90
2188 Momenta zeroed out, time 89999.90
2189 Velocities reset to random values, time 90099.90
2190 Momenta zeroed out, time 90099.90
2191 Velocities reset to random values, time 90199.90
2192 Momenta zeroed out, time 90199.90
2193 Velocities reset to random values, time 90299.90
2194 Momenta zeroed out, time 90299.90
2195 Velocities reset to random values, time 90399.90
2196 Momenta zeroed out, time 90399.90
2197 Velocities reset to random values, time 90499.90
2198 Momenta zeroed out, time 90499.90
2199 Velocities reset to random values, time 90599.90
2200 Momenta zeroed out, time 90599.90
2201 Velocities reset to random values, time 90699.90
2202 Momenta zeroed out, time 90699.90
2203 Velocities reset to random values, time 90799.90
2204 Momenta zeroed out, time 90799.90
2205 Velocities reset to random values, time 90899.90
2206 Momenta zeroed out, time 90899.90
2207 Velocities reset to random values, time 90999.90
2208 Momenta zeroed out, time 90999.90
2209 Velocities reset to random values, time 91099.90
2210 Momenta zeroed out, time 91099.90
2211 Velocities reset to random values, time 91199.90
2212 Momenta zeroed out, time 91199.90
2213 Velocities reset to random values, time 91299.90
2214 Momenta zeroed out, time 91299.90
2215 Velocities reset to random values, time 91399.90
2216 Momenta zeroed out, time 91399.90
2217 Velocities reset to random values, time 91499.90
2218 Momenta zeroed out, time 91499.90
2219 Velocities reset to random values, time 91599.90
2220 Momenta zeroed out, time 91599.90
2221 Velocities reset to random values, time 91699.90
2222 Momenta zeroed out, time 91699.90
2223 Velocities reset to random values, time 91799.90
2224 Momenta zeroed out, time 91799.90
2225 Velocities reset to random values, time 91899.90
2226 Momenta zeroed out, time 91899.90
2227 Velocities reset to random values, time 91999.90
2228 Momenta zeroed out, time 91999.90
2229 Velocities reset to random values, time 92099.90
2230 Momenta zeroed out, time 92099.90
2231 Velocities reset to random values, time 92199.90
2232 Momenta zeroed out, time 92199.90
2233 Velocities reset to random values, time 92299.90
2234 Momenta zeroed out, time 92299.90
2235 Velocities reset to random values, time 92399.90
2236 Momenta zeroed out, time 92399.90
2237 Velocities reset to random values, time 92499.90
2238 Momenta zeroed out, time 92499.90
2239 Velocities reset to random values, time 92599.90
2240 Momenta zeroed out, time 92599.90
2241 Velocities reset to random values, time 92699.90
2242 Momenta zeroed out, time 92699.90
2243 Velocities reset to random values, time 92799.90
2244 Momenta zeroed out, time 92799.90
2245 Velocities reset to random values, time 92899.90
2246 Momenta zeroed out, time 92899.90
2247 Velocities reset to random values, time 92999.90
2248 Momenta zeroed out, time 92999.90
2249 Velocities reset to random values, time 93099.90
2250 Momenta zeroed out, time 93099.90
2251 Velocities reset to random values, time 93199.90
2252 Momenta zeroed out, time 93199.90
2253 Velocities reset to random values, time 93299.90
2254 Momenta zeroed out, time 93299.90
2255 Velocities reset to random values, time 93399.90
2256 Momenta zeroed out, time 93399.90
2257 Velocities reset to random values, time 93499.90
2258 Momenta zeroed out, time 93499.90
2259 Velocities reset to random values, time 93599.90
2260 Momenta zeroed out, time 93599.90
2261 Velocities reset to random values, time 93699.90
2262 Momenta zeroed out, time 93699.90
2263 Velocities reset to random values, time 93799.90
2264 Momenta zeroed out, time 93799.90
2265 Velocities reset to random values, time 93899.90
2266 Momenta zeroed out, time 93899.90
2267 Velocities reset to random values, time 93999.90
2268 Momenta zeroed out, time 93999.90
2269 Velocities reset to random values, time 94099.90
2270 Momenta zeroed out, time 94099.90
2271 Velocities reset to random values, time 94199.90
2272 Momenta zeroed out, time 94199.90
2273 Velocities reset to random values, time 94299.90
2274 Momenta zeroed out, time 94299.90
2275 Velocities reset to random values, time 94399.90
2276 Momenta zeroed out, time 94399.90
2277 Velocities reset to random values, time 94499.90
2278 Momenta zeroed out, time 94499.90
2279 Velocities reset to random values, time 94599.90
2280 Momenta zeroed out, time 94599.90
2281 Velocities reset to random values, time 94699.90
2282 Momenta zeroed out, time 94699.90
2283 Velocities reset to random values, time 94799.90
2284 Momenta zeroed out, time 94799.90
2285 Velocities reset to random values, time 94899.90
2286 Momenta zeroed out, time 94899.90
2287 Velocities reset to random values, time 94999.90
2288 Momenta zeroed out, time 94999.90
2289 Velocities reset to random values, time 95099.90
2290 Momenta zeroed out, time 95099.90
2291 Velocities reset to random values, time 95199.90
2292 Momenta zeroed out, time 95199.90
2293 Velocities reset to random values, time 95299.90
2294 Momenta zeroed out, time 95299.90
2295 Velocities reset to random values, time 95399.90
2296 Momenta zeroed out, time 95399.90
2297 Velocities reset to random values, time 95499.90
2298 Momenta zeroed out, time 95499.90
2299 Velocities reset to random values, time 95599.90
2300 Momenta zeroed out, time 95599.90
2301 Velocities reset to random values, time 95699.90
2302 Momenta zeroed out, time 95699.90
2303 Velocities reset to random values, time 95799.90
2304 Momenta zeroed out, time 95799.90
2305 Velocities reset to random values, time 95899.90
2306 Momenta zeroed out, time 95899.90
2307 Velocities reset to random values, time 95999.90
2308 Momenta zeroed out, time 95999.90
2309 Velocities reset to random values, time 96099.90
2310 Momenta zeroed out, time 96099.90
2311 Velocities reset to random values, time 96199.90
2312 Momenta zeroed out, time 96199.90
2313 Velocities reset to random values, time 96299.90
2314 Momenta zeroed out, time 96299.90
2315 Velocities reset to random values, time 96399.90
2316 Momenta zeroed out, time 96399.90
2317 Velocities reset to random values, time 96499.90
2318 Momenta zeroed out, time 96499.90
2319 Velocities reset to random values, time 96599.90
2320 Momenta zeroed out, time 96599.90
2321 Velocities reset to random values, time 96699.90
2322 Momenta zeroed out, time 96699.90
2323 Velocities reset to random values, time 96799.90
2324 Momenta zeroed out, time 96799.90
2325 Velocities reset to random values, time 96899.90
2326 Momenta zeroed out, time 96899.90
2327 Velocities reset to random values, time 96999.90
2328 Momenta zeroed out, time 96999.90
2329 Velocities reset to random values, time 97099.90
2330 Momenta zeroed out, time 97099.90
2331 Velocities reset to random values, time 97199.90
2332 Momenta zeroed out, time 97199.90
2333 Velocities reset to random values, time 97299.90
2334 Momenta zeroed out, time 97299.90
2335 Velocities reset to random values, time 97399.90
2336 Momenta zeroed out, time 97399.90
2337 Velocities reset to random values, time 97499.90
2338 Momenta zeroed out, time 97499.90
2339 Velocities reset to random values, time 97599.90
2340 Momenta zeroed out, time 97599.90
2341 Velocities reset to random values, time 97699.90
2342 Momenta zeroed out, time 97699.90
2343 Velocities reset to random values, time 97799.90
2344 Momenta zeroed out, time 97799.90
2345 Velocities reset to random values, time 97899.90
2346 Momenta zeroed out, time 97899.90
2347 Velocities reset to random values, time 97999.90
2348 Momenta zeroed out, time 97999.90
2349 Velocities reset to random values, time 98099.90
2350 Momenta zeroed out, time 98099.90
2351 Velocities reset to random values, time 98199.90
2352 Momenta zeroed out, time 98199.90
2353 Velocities reset to random values, time 98299.90
2354 Momenta zeroed out, time 98299.90
2355 Velocities reset to random values, time 98399.90
2356 Momenta zeroed out, time 98399.90
2357 Velocities reset to random values, time 98499.90
2358 Momenta zeroed out, time 98499.90
2359 Velocities reset to random values, time 98599.90
2360 Momenta zeroed out, time 98599.90
2361 Velocities reset to random values, time 98699.90
2362 Momenta zeroed out, time 98699.90
2363 Velocities reset to random values, time 98799.90
2364 Momenta zeroed out, time 98799.90
2365 Velocities reset to random values, time 98899.90
2366 Momenta zeroed out, time 98899.90
2367 Velocities reset to random values, time 98999.90
2368 Momenta zeroed out, time 98999.90
2369 Velocities reset to random values, time 99099.90
2370 Momenta zeroed out, time 99099.90
2371 Velocities reset to random values, time 99199.90
2372 Momenta zeroed out, time 99199.90
2373 Velocities reset to random values, time 99299.90
2374 Momenta zeroed out, time 99299.90
2375 Velocities reset to random values, time 99399.90
2376 Momenta zeroed out, time 99399.90
2377 Velocities reset to random values, time 99499.90
2378 Momenta zeroed out, time 99499.90
2379 Velocities reset to random values, time 99599.90
2380 Momenta zeroed out, time 99599.90
2381 Velocities reset to random values, time 99699.90
2382 Momenta zeroed out, time 99699.90
2383 Velocities reset to random values, time 99799.90
2384 Momenta zeroed out, time 99799.90
2385 Velocities reset to random values, time 99899.90
2386 Momenta zeroed out, time 99899.90
2387 Velocities reset to random values, time 99999.90
2388 Momenta zeroed out, time 99999.90
2391 =================================== Timing ===================================
2393 MD calculations setup: 3.90625E-03
2394 Energy & gradient evaluation: 2.38453E+02
2395 Stochastic MD setup: 0.00000E+00
2396 Stochastic MD step setup: 0.00000E+00
2397 MD steps: 2.59566E+02
2400 ============================ End of MD calculation ===========================
2401 CG processor 0 is finishing work.
2402 Total wall clock time 259.589843750000 sec