1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1L2Y_MD.inp
5 Output file : 1L2Y_MD.out_GB000
7 Sidechain potential file :
8 /users/aks255/newUNRES/unres/PARAM/scinter_GB.parm
9 SCp potential file : /users/aks255/newUNRES/unres/PARAM/scp.parm
10 Electrostatic potential file :
11 /users/aks255/newUNRES/unres/PARAM/electr_631Gdp.parm
12 Cumulant coefficient file :
13 /users/aks255/newUNRES/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
14 Torsional parameter file :
15 /users/aks255/newUNRES/unres/PARAM/torsion_631Gdp.parm
16 Double torsional parameter file :
17 /users/aks255/newUNRES/unres/PARAM/torsion_double_631Gdp.parm
18 SCCOR parameter file : /users/aks255/newUNRES/unres/PARAM/sccor_pdb_shelly.dat
19 Bond & inertia constant file :
20 /users/aks255/newUNRES/unres/PARAM/bond_AM1.parm
21 Bending parameter file :
22 /users/aks255/newUNRES/unres/PARAM/theta_abinitio.parm
23 Rotamer parameter file :
24 /users/aks255/newUNRES/unres/PARAM/rotamers_AM1_aura.10022007.parm
26 /users/aks255/newUNRES/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 Thu Jul 5 05:49:13 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
249 Extended chain initial geometry.
251 Geometry of the virtual chain.
252 Res d Theta Gamma Dsc Alpha Beta
253 D 1 0.000 0.000 0.000 0.000 0.000 0.000
254 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
255 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
256 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
257 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
258 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
259 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
260 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
261 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
262 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
263 GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000
264 GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000
265 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
266 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
267 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
268 GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000
269 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
270 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
271 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
272 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
273 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
274 D 22 3.800 90.000 180.000 0.000 0.000 0.000
277 ********************************************************************************
278 Processor 0: end reading molecular data.
279 ********************************************************************************
282 Mesoscopic molecular dynamics (MD) calculation.
284 ********************************************************************************
287 ====================MD calculation start====================
288 Initial velocities randomly generated
290 0 0.02267 0.06282 -0.18129 0.00000 0.00000 0.00000
291 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
292 2 -0.36014 -0.22705 -0.00171 -0.06904 -0.02446 0.24778
293 3 0.27655 0.20645 0.14150 0.26200 0.15105 0.09342
294 4 0.10834 -0.11941 0.14712 0.10330 -0.09595 0.03277
295 5 0.05798 -0.08974 0.08325 0.03879 0.02648 -0.14707
296 6 0.01211 0.16444 -0.14711 -0.01628 0.11599 -0.16511
297 7 -0.01010 -0.05513 0.03662 -0.18958 0.06429 0.04531
298 8 -0.01799 0.13439 -0.04510 0.02318 0.10657 0.03722
299 9 -0.26458 -0.01929 0.09531 -0.22533 -0.17075 -0.04594
300 10 0.14062 -0.06051 -0.18363 0.20415 -0.15549 -0.17329
301 11 -0.14145 0.13159 -0.00733 0.00000 0.00000 0.00000
302 12 0.19745 -0.24261 0.01759 0.00000 0.00000 0.00000
303 13 -0.15305 0.28008 0.07251 0.06558 0.14824 0.10057
304 14 0.11104 -0.31941 0.15684 -0.02949 -0.09688 0.05398
305 15 0.14534 0.10342 -0.23754 -0.13923 0.07952 0.07655
306 16 -0.11969 0.14757 0.15002 0.00000 0.00000 0.00000
307 17 -0.09007 -0.15856 -0.20234 -0.07955 -0.08516 -0.10245
308 18 0.24139 0.09063 0.14043 -0.02074 0.10220 0.04907
309 19 -0.14354 -0.07226 -0.29143 -0.12408 -0.06855 -0.02978
310 20 0.28536 0.09023 0.56577 0.02348 0.16297 0.19270
311 21 0.00000 0.00000 0.00000 -0.13725 -0.06434 -0.21957
312 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
313 Calling the zero-angular momentum subroutine
314 vcm right after adjustment:
315 1.837610523517500E-017 -2.960594732333751E-018 9.596410511702503E-018
318 alpha-carbon coordinates centroid coordinates
320 D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
321 ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044
322 LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795
323 TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147
324 ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530
325 GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291
326 TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994
327 LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795
328 LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786
329 ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078
330 GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000
331 GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000
332 PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456
333 SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587
334 SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587
335 GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000
336 ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767
337 PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456
338 PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456
339 PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456
340 SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587
341 D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000
343 Geometry of the virtual chain.
344 Res d Theta Gamma Dsc Alpha Beta
345 D 1 0.000 0.000 0.000 0.000 0.000 0.000
346 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
347 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
348 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
349 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
350 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
351 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
352 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
353 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
354 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
355 GLY 11 3.800 90.000 180.000 0.000 180.000 180.000
356 GLY 12 3.800 90.000 180.000 0.000 180.000 180.000
357 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
358 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
359 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
360 GLY 16 3.800 90.000 180.000 0.000 180.000 180.000
361 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
362 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
363 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
364 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
365 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
366 D 22 3.800 90.000 180.000 0.000 180.000 180.000
367 Potential energy and its components
369 Virtual-chain energies:
371 EVDW= -1.947821E+01 WEIGHT= 1.000000D+00 (SC-SC)
372 EVDW2= 2.387106E+01 WEIGHT= 1.233150D+00 (SC-p)
373 EES= -7.520330E+00 WEIGHT= 8.447600D-01 (p-p)
374 EVDWPP= -2.624923E+01 WEIGHT= 2.317300D-01 (p-p VDW)
375 ESTR= 1.118676E+02 WEIGHT= 1.000000D+00 (stretching)
376 EBE= -1.933948E+01 WEIGHT= 6.295400D-01 (bending)
377 ESC= 8.868295E+01 WEIGHT= 1.055400D-01 (SC local)
378 ETORS= 2.664535E-15 WEIGHT= 1.843160D+00 (torsional)
379 ETORSD= -2.547586E+00 WEIGHT= 1.265710D+00 (double torsional)
380 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
381 ECORR4= -4.501075E+00 WEIGHT= 1.921200D-01 (multi-body)
382 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
383 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
384 EELLO= 2.197932E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
385 ETURN3= -1.258124E+00 WEIGHT= 1.403230D+00 (turns, 3rd order)
386 ETURN4= 9.498513E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
387 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
388 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
389 EDIHC= 0.000000E+00 (dihedral angle constraints)
390 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
391 UCONST= 0.000000E+00 (Constraint energy)
392 ETOT= 1.150741E+02 (total)
395 Kinetic energy 3.16218E+01
396 potential energy 1.15074E+02
397 total energy 1.46696E+02
399 maximum acceleration 4.85027E+00
401 Momenta zeroed out, time 199.80
402 Momenta zeroed out, time 399.80
403 Momenta zeroed out, time 599.80
404 Momenta zeroed out, time 799.80
405 Momenta zeroed out, time 999.80
406 Momenta zeroed out, time 1199.80
407 Momenta zeroed out, time 1399.80
408 Momenta zeroed out, time 1599.80
409 Momenta zeroed out, time 1799.80
410 Velocities reset to random values, time 1999.80
411 Momenta zeroed out, time 1999.80
412 Momenta zeroed out, time 2199.80
413 Momenta zeroed out, time 2399.80
414 Momenta zeroed out, time 2599.80
415 Momenta zeroed out, time 2799.80
416 Momenta zeroed out, time 2999.80
417 Momenta zeroed out, time 3199.80
418 Momenta zeroed out, time 3399.80
419 Momenta zeroed out, time 3599.80
420 Momenta zeroed out, time 3799.80
421 Velocities reset to random values, time 3999.80
422 Momenta zeroed out, time 3999.80
423 Momenta zeroed out, time 4199.80
424 Momenta zeroed out, time 4399.80
425 Momenta zeroed out, time 4599.80
426 Momenta zeroed out, time 4799.80
427 Momenta zeroed out, time 4999.80
428 Momenta zeroed out, time 5199.80
429 Momenta zeroed out, time 5399.80
430 Momenta zeroed out, time 5599.80
431 Momenta zeroed out, time 5799.80
432 Velocities reset to random values, time 5999.80
433 Momenta zeroed out, time 5999.80
434 Momenta zeroed out, time 6199.80
435 Momenta zeroed out, time 6399.80
436 Momenta zeroed out, time 6599.80
437 Momenta zeroed out, time 6799.80
438 Momenta zeroed out, time 6999.80
439 Momenta zeroed out, time 7199.80
440 Momenta zeroed out, time 7399.80
441 Momenta zeroed out, time 7599.80
442 Momenta zeroed out, time 7799.80
443 Velocities reset to random values, time 7999.80
444 Momenta zeroed out, time 7999.80
445 Momenta zeroed out, time 8199.80
446 Momenta zeroed out, time 8399.80
447 Momenta zeroed out, time 8599.80
448 Momenta zeroed out, time 8799.80
449 Momenta zeroed out, time 8999.80
450 Momenta zeroed out, time 9199.80
451 Momenta zeroed out, time 9399.80
452 Momenta zeroed out, time 9599.80
453 Momenta zeroed out, time 9799.80
454 Velocities reset to random values, time 9999.80
455 Momenta zeroed out, time 9999.80
456 Momenta zeroed out, time 10199.80
457 Momenta zeroed out, time 10399.80
458 Momenta zeroed out, time 10599.80
459 Momenta zeroed out, time 10799.80
460 Momenta zeroed out, time 10999.80
461 Momenta zeroed out, time 11199.80
462 Momenta zeroed out, time 11399.80
463 Momenta zeroed out, time 11599.80
464 Momenta zeroed out, time 11799.80
465 Velocities reset to random values, time 11999.80
466 Momenta zeroed out, time 11999.80
467 Momenta zeroed out, time 12199.80
468 Momenta zeroed out, time 12399.80
469 Momenta zeroed out, time 12599.80
470 Momenta zeroed out, time 12799.80
471 Momenta zeroed out, time 12999.80
472 Momenta zeroed out, time 13199.80
473 Momenta zeroed out, time 13399.80
474 Momenta zeroed out, time 13599.80
475 Momenta zeroed out, time 13799.80
476 Velocities reset to random values, time 13999.80
477 Momenta zeroed out, time 13999.80
478 Momenta zeroed out, time 14199.80
479 Momenta zeroed out, time 14399.80
480 Momenta zeroed out, time 14599.80
481 Momenta zeroed out, time 14799.80
482 Momenta zeroed out, time 14999.80
483 Momenta zeroed out, time 15199.80
484 Momenta zeroed out, time 15399.80
485 Momenta zeroed out, time 15599.80
486 Momenta zeroed out, time 15799.80
487 Velocities reset to random values, time 15999.80
488 Momenta zeroed out, time 15999.80
489 Momenta zeroed out, time 16199.80
490 Momenta zeroed out, time 16399.80
491 Momenta zeroed out, time 16599.80
492 Momenta zeroed out, time 16799.80
493 Momenta zeroed out, time 16999.80
494 Momenta zeroed out, time 17199.80
495 Momenta zeroed out, time 17399.80
496 Momenta zeroed out, time 17599.80
497 Momenta zeroed out, time 17799.80
498 Velocities reset to random values, time 17999.80
499 Momenta zeroed out, time 17999.80
500 Momenta zeroed out, time 18199.80
501 Momenta zeroed out, time 18399.80
502 Momenta zeroed out, time 18599.80
503 Momenta zeroed out, time 18799.80
504 Momenta zeroed out, time 18999.80
505 Momenta zeroed out, time 19199.80
506 Momenta zeroed out, time 19399.80
507 Momenta zeroed out, time 19599.80
508 Momenta zeroed out, time 19799.80
509 Velocities reset to random values, time 19999.80
510 Momenta zeroed out, time 19999.80
511 Momenta zeroed out, time 20199.80
512 Momenta zeroed out, time 20399.80
513 Momenta zeroed out, time 20599.80
514 Momenta zeroed out, time 20799.80
515 Momenta zeroed out, time 20999.80
516 Momenta zeroed out, time 21199.80
517 Momenta zeroed out, time 21399.80
518 Momenta zeroed out, time 21599.80
519 Momenta zeroed out, time 21799.80
520 Velocities reset to random values, time 21999.80
521 Momenta zeroed out, time 21999.80
522 Momenta zeroed out, time 22199.80
523 Momenta zeroed out, time 22399.80
524 Momenta zeroed out, time 22599.80
525 Momenta zeroed out, time 22799.80
526 Momenta zeroed out, time 22999.80
527 Momenta zeroed out, time 23199.80
528 Momenta zeroed out, time 23399.80
529 Momenta zeroed out, time 23599.80
530 Momenta zeroed out, time 23799.80
531 Velocities reset to random values, time 23999.80
532 Momenta zeroed out, time 23999.80
533 Momenta zeroed out, time 24199.80
534 Momenta zeroed out, time 24399.80
535 Momenta zeroed out, time 24599.80
536 Momenta zeroed out, time 24799.80
537 Momenta zeroed out, time 24999.80
538 Momenta zeroed out, time 25199.80
539 Momenta zeroed out, time 25399.80
540 Momenta zeroed out, time 25599.80
541 Momenta zeroed out, time 25799.80
542 Velocities reset to random values, time 25999.80
543 Momenta zeroed out, time 25999.80
544 Momenta zeroed out, time 26199.80
545 Momenta zeroed out, time 26399.80
546 Momenta zeroed out, time 26599.80
547 Momenta zeroed out, time 26799.80
548 Momenta zeroed out, time 26999.80
549 Momenta zeroed out, time 27199.80
550 Momenta zeroed out, time 27399.80
551 Momenta zeroed out, time 27599.80
552 Momenta zeroed out, time 27799.80
553 Velocities reset to random values, time 27999.80
554 Momenta zeroed out, time 27999.80
555 Momenta zeroed out, time 28199.80
556 Momenta zeroed out, time 28399.80
557 Momenta zeroed out, time 28599.80
558 Momenta zeroed out, time 28799.80
559 Momenta zeroed out, time 28999.80
560 Momenta zeroed out, time 29199.80
561 Momenta zeroed out, time 29399.80
562 Momenta zeroed out, time 29599.80
563 Momenta zeroed out, time 29799.80
564 Velocities reset to random values, time 29999.80
565 Momenta zeroed out, time 29999.80
566 Momenta zeroed out, time 30199.80
567 Momenta zeroed out, time 30399.80
568 Momenta zeroed out, time 30599.80
569 Momenta zeroed out, time 30799.80
570 Momenta zeroed out, time 30999.80
571 Momenta zeroed out, time 31199.80
572 Momenta zeroed out, time 31399.80
573 Momenta zeroed out, time 31599.80
574 Momenta zeroed out, time 31799.80
575 Velocities reset to random values, time 31999.80
576 Momenta zeroed out, time 31999.80
577 Momenta zeroed out, time 32199.80
578 Momenta zeroed out, time 32399.80
579 Momenta zeroed out, time 32599.80
580 Momenta zeroed out, time 32799.80
581 Momenta zeroed out, time 32999.80
582 Momenta zeroed out, time 33199.80
583 Momenta zeroed out, time 33399.80
584 Momenta zeroed out, time 33599.80
585 Momenta zeroed out, time 33799.80
586 Velocities reset to random values, time 33999.80
587 Momenta zeroed out, time 33999.80
588 Momenta zeroed out, time 34199.80
589 Momenta zeroed out, time 34399.80
590 Momenta zeroed out, time 34599.80
591 Momenta zeroed out, time 34799.80
592 Momenta zeroed out, time 34999.80
593 Momenta zeroed out, time 35199.80
594 Momenta zeroed out, time 35399.80
595 Momenta zeroed out, time 35599.80
596 Momenta zeroed out, time 35799.80
597 Velocities reset to random values, time 35999.80
598 Momenta zeroed out, time 35999.80
599 Momenta zeroed out, time 36199.80
600 Momenta zeroed out, time 36399.80
601 Momenta zeroed out, time 36599.80
602 Momenta zeroed out, time 36799.80
603 Momenta zeroed out, time 36999.80
604 Momenta zeroed out, time 37199.80
605 Momenta zeroed out, time 37399.80
606 Momenta zeroed out, time 37599.80
607 Momenta zeroed out, time 37799.80
608 Velocities reset to random values, time 37999.80
609 Momenta zeroed out, time 37999.80
610 Momenta zeroed out, time 38199.80
611 Momenta zeroed out, time 38399.80
612 Momenta zeroed out, time 38599.80
613 Momenta zeroed out, time 38799.80
614 Momenta zeroed out, time 38999.80
615 Momenta zeroed out, time 39199.80
616 Momenta zeroed out, time 39399.80
617 Momenta zeroed out, time 39599.80
618 Momenta zeroed out, time 39799.80
619 Velocities reset to random values, time 39999.80
620 Momenta zeroed out, time 39999.80
621 Momenta zeroed out, time 40199.80
622 Momenta zeroed out, time 40399.80
623 Momenta zeroed out, time 40599.80
624 Momenta zeroed out, time 40799.80
625 Momenta zeroed out, time 40999.80
626 Momenta zeroed out, time 41199.80
627 Momenta zeroed out, time 41399.80
628 Momenta zeroed out, time 41599.80
629 Momenta zeroed out, time 41799.80
630 Velocities reset to random values, time 41999.80
631 Momenta zeroed out, time 41999.80
632 Momenta zeroed out, time 42199.80
633 Momenta zeroed out, time 42399.80
634 Momenta zeroed out, time 42599.80
635 Momenta zeroed out, time 42799.80
636 Momenta zeroed out, time 42999.80
637 Momenta zeroed out, time 43199.80
638 Momenta zeroed out, time 43399.80
639 Momenta zeroed out, time 43599.80
640 Momenta zeroed out, time 43799.80
641 Velocities reset to random values, time 43999.80
642 Momenta zeroed out, time 43999.80
643 Momenta zeroed out, time 44199.80
644 Momenta zeroed out, time 44399.80
645 Momenta zeroed out, time 44599.80
646 Momenta zeroed out, time 44799.80
647 Momenta zeroed out, time 44999.80
648 Momenta zeroed out, time 45199.80
649 Momenta zeroed out, time 45399.80
650 Momenta zeroed out, time 45599.80
651 Momenta zeroed out, time 45799.80
652 Velocities reset to random values, time 45999.80
653 Momenta zeroed out, time 45999.80
654 Momenta zeroed out, time 46199.80
655 Momenta zeroed out, time 46399.80
656 Momenta zeroed out, time 46599.80
657 Momenta zeroed out, time 46799.80
658 Momenta zeroed out, time 46999.80
659 Momenta zeroed out, time 47199.80
660 Momenta zeroed out, time 47399.80
661 Momenta zeroed out, time 47599.80
662 Momenta zeroed out, time 47799.80
663 Velocities reset to random values, time 47999.80
664 Momenta zeroed out, time 47999.80
665 Momenta zeroed out, time 48199.80
666 Momenta zeroed out, time 48399.80
667 Momenta zeroed out, time 48599.80
668 Momenta zeroed out, time 48799.80
669 Momenta zeroed out, time 48999.80
670 Momenta zeroed out, time 49199.80
671 Momenta zeroed out, time 49399.80
672 Momenta zeroed out, time 49599.80
673 Momenta zeroed out, time 49799.80
674 Velocities reset to random values, time 49999.80
675 Momenta zeroed out, time 49999.80
676 Momenta zeroed out, time 50199.80
677 Momenta zeroed out, time 50399.80
678 Momenta zeroed out, time 50599.80
679 Momenta zeroed out, time 50799.80
680 Momenta zeroed out, time 50999.80
681 Momenta zeroed out, time 51199.80
682 Momenta zeroed out, time 51399.80
683 Momenta zeroed out, time 51599.80
684 Momenta zeroed out, time 51799.80
685 Velocities reset to random values, time 51999.80
686 Momenta zeroed out, time 51999.80
687 Momenta zeroed out, time 52199.80
688 Momenta zeroed out, time 52399.80
689 Momenta zeroed out, time 52599.80
690 Momenta zeroed out, time 52799.80
691 Momenta zeroed out, time 52999.80
692 Momenta zeroed out, time 53199.80
693 Momenta zeroed out, time 53399.80
694 Momenta zeroed out, time 53599.80
695 Momenta zeroed out, time 53799.80
696 Velocities reset to random values, time 53999.80
697 Momenta zeroed out, time 53999.80
698 Momenta zeroed out, time 54199.80
699 Momenta zeroed out, time 54399.80
700 Momenta zeroed out, time 54599.80
701 Momenta zeroed out, time 54799.80
702 Momenta zeroed out, time 54999.80
703 Momenta zeroed out, time 55199.80
704 Momenta zeroed out, time 55399.80
705 Momenta zeroed out, time 55599.80
706 Momenta zeroed out, time 55799.80
707 Velocities reset to random values, time 55999.80
708 Momenta zeroed out, time 55999.80
709 Momenta zeroed out, time 56199.80
710 Momenta zeroed out, time 56399.80
711 Momenta zeroed out, time 56599.80
712 Momenta zeroed out, time 56799.80
713 Momenta zeroed out, time 56999.80
714 Momenta zeroed out, time 57199.80
715 Momenta zeroed out, time 57399.80
716 Momenta zeroed out, time 57599.80
717 Momenta zeroed out, time 57799.80
718 Velocities reset to random values, time 57999.80
719 Momenta zeroed out, time 57999.80
720 Momenta zeroed out, time 58199.80
721 Momenta zeroed out, time 58399.80
722 Momenta zeroed out, time 58599.80
723 Momenta zeroed out, time 58799.80
724 Momenta zeroed out, time 58999.80
725 Momenta zeroed out, time 59199.80
726 Momenta zeroed out, time 59399.80
727 Momenta zeroed out, time 59599.80
728 Momenta zeroed out, time 59799.80
729 Velocities reset to random values, time 59999.80
730 Momenta zeroed out, time 59999.80
731 Momenta zeroed out, time 60199.80
732 Momenta zeroed out, time 60399.80
733 Momenta zeroed out, time 60599.80
734 Momenta zeroed out, time 60799.80
735 Momenta zeroed out, time 60999.80
736 Momenta zeroed out, time 61199.80
737 Momenta zeroed out, time 61399.80
738 Momenta zeroed out, time 61599.80
739 Momenta zeroed out, time 61799.80
740 Velocities reset to random values, time 61999.80
741 Momenta zeroed out, time 61999.80
742 Momenta zeroed out, time 62199.80
743 Momenta zeroed out, time 62399.80
744 Momenta zeroed out, time 62599.80
745 Momenta zeroed out, time 62799.80
746 Momenta zeroed out, time 62999.80
747 Momenta zeroed out, time 63199.80
748 Momenta zeroed out, time 63399.80
749 Momenta zeroed out, time 63599.80
750 Momenta zeroed out, time 63799.80
751 Velocities reset to random values, time 63999.80
752 Momenta zeroed out, time 63999.80
753 Momenta zeroed out, time 64199.80
754 Momenta zeroed out, time 64399.80
755 Momenta zeroed out, time 64599.80
756 Momenta zeroed out, time 64799.80
757 Momenta zeroed out, time 64999.80
758 Momenta zeroed out, time 65199.80
759 Momenta zeroed out, time 65399.80
760 Momenta zeroed out, time 65599.80
761 Momenta zeroed out, time 65799.80
762 Velocities reset to random values, time 65999.80
763 Momenta zeroed out, time 65999.80
764 Momenta zeroed out, time 66199.80
765 Momenta zeroed out, time 66399.80
766 Momenta zeroed out, time 66599.80
767 Momenta zeroed out, time 66799.80
768 Momenta zeroed out, time 66999.80
769 Momenta zeroed out, time 67199.80
770 Momenta zeroed out, time 67399.80
771 Momenta zeroed out, time 67599.80
772 Momenta zeroed out, time 67799.80
773 Velocities reset to random values, time 67999.80
774 Momenta zeroed out, time 67999.80
775 Momenta zeroed out, time 68199.80
776 Momenta zeroed out, time 68399.80
777 Momenta zeroed out, time 68599.80
778 Momenta zeroed out, time 68799.80
779 Momenta zeroed out, time 68999.80
780 Momenta zeroed out, time 69199.80
781 Momenta zeroed out, time 69399.80
782 Momenta zeroed out, time 69599.80
783 Momenta zeroed out, time 69799.80
784 Velocities reset to random values, time 69999.80
785 Momenta zeroed out, time 69999.80
786 Momenta zeroed out, time 70199.80
787 Momenta zeroed out, time 70399.80
788 Momenta zeroed out, time 70599.80
789 Momenta zeroed out, time 70799.80
790 Momenta zeroed out, time 70999.80
791 Momenta zeroed out, time 71199.80
792 Momenta zeroed out, time 71399.80
793 Momenta zeroed out, time 71599.80
794 Momenta zeroed out, time 71799.80
795 Velocities reset to random values, time 71999.80
796 Momenta zeroed out, time 71999.80
797 Momenta zeroed out, time 72199.80
798 Momenta zeroed out, time 72399.80
799 Momenta zeroed out, time 72599.80
800 Momenta zeroed out, time 72799.80
801 Momenta zeroed out, time 72999.80
802 Momenta zeroed out, time 73199.80
803 Momenta zeroed out, time 73399.80
804 Momenta zeroed out, time 73599.80
805 Momenta zeroed out, time 73799.80
806 Velocities reset to random values, time 73999.80
807 Momenta zeroed out, time 73999.80
808 Momenta zeroed out, time 74199.80
809 Momenta zeroed out, time 74399.80
810 Momenta zeroed out, time 74599.80
811 Momenta zeroed out, time 74799.80
812 Momenta zeroed out, time 74999.80
813 Momenta zeroed out, time 75199.80
814 Momenta zeroed out, time 75399.80
815 Momenta zeroed out, time 75599.80
816 Momenta zeroed out, time 75799.80
817 Velocities reset to random values, time 75999.80
818 Momenta zeroed out, time 75999.80
819 Momenta zeroed out, time 76199.80
820 Momenta zeroed out, time 76399.80
821 Momenta zeroed out, time 76599.80
822 Momenta zeroed out, time 76799.80
823 Momenta zeroed out, time 76999.80
824 Momenta zeroed out, time 77199.80
825 Momenta zeroed out, time 77399.80
826 Momenta zeroed out, time 77599.80
827 Momenta zeroed out, time 77799.80
828 Velocities reset to random values, time 77999.80
829 Momenta zeroed out, time 77999.80
830 Momenta zeroed out, time 78199.80
831 Momenta zeroed out, time 78399.80
832 Momenta zeroed out, time 78599.80
833 Momenta zeroed out, time 78799.80
834 Momenta zeroed out, time 78999.80
835 Momenta zeroed out, time 79199.80
836 Momenta zeroed out, time 79399.80
837 Momenta zeroed out, time 79599.80
838 Momenta zeroed out, time 79799.80
839 Velocities reset to random values, time 79999.80
840 Momenta zeroed out, time 79999.80
841 Momenta zeroed out, time 80199.80
842 Momenta zeroed out, time 80399.80
843 Momenta zeroed out, time 80599.80
844 Momenta zeroed out, time 80799.80
845 Momenta zeroed out, time 80999.80
846 Momenta zeroed out, time 81199.80
847 Momenta zeroed out, time 81399.80
848 Momenta zeroed out, time 81599.80
849 Momenta zeroed out, time 81799.80
850 Velocities reset to random values, time 81999.80
851 Momenta zeroed out, time 81999.80
852 Momenta zeroed out, time 82199.80
853 Momenta zeroed out, time 82399.80
854 Momenta zeroed out, time 82599.80
855 Momenta zeroed out, time 82799.80
856 Momenta zeroed out, time 82999.80
857 Momenta zeroed out, time 83199.80
858 Momenta zeroed out, time 83399.80
859 Momenta zeroed out, time 83599.80
860 Momenta zeroed out, time 83799.80
861 Velocities reset to random values, time 83999.80
862 Momenta zeroed out, time 83999.80
863 Momenta zeroed out, time 84199.80
864 Momenta zeroed out, time 84399.80
865 Momenta zeroed out, time 84599.80
866 Momenta zeroed out, time 84799.80
867 Momenta zeroed out, time 84999.80
868 Momenta zeroed out, time 85199.80
869 Momenta zeroed out, time 85399.80
870 Momenta zeroed out, time 85599.80
871 Momenta zeroed out, time 85799.80
872 Velocities reset to random values, time 85999.80
873 Momenta zeroed out, time 85999.80
874 Momenta zeroed out, time 86199.80
875 Momenta zeroed out, time 86399.80
876 Momenta zeroed out, time 86599.80
877 Momenta zeroed out, time 86799.80
878 Momenta zeroed out, time 86999.80
879 Momenta zeroed out, time 87199.80
880 Momenta zeroed out, time 87399.80
881 Momenta zeroed out, time 87599.80
882 Momenta zeroed out, time 87799.80
883 Velocities reset to random values, time 87999.80
884 Momenta zeroed out, time 87999.80
885 Momenta zeroed out, time 88199.80
886 Momenta zeroed out, time 88399.80
887 Momenta zeroed out, time 88599.80
888 Momenta zeroed out, time 88799.80
889 Momenta zeroed out, time 88999.80
890 Momenta zeroed out, time 89199.80
891 Momenta zeroed out, time 89399.80
892 Momenta zeroed out, time 89599.80
893 Momenta zeroed out, time 89799.80
894 Velocities reset to random values, time 89999.80
895 Momenta zeroed out, time 89999.80
896 Momenta zeroed out, time 90199.80
897 Momenta zeroed out, time 90399.80
898 Momenta zeroed out, time 90599.80
899 Momenta zeroed out, time 90799.80
900 Momenta zeroed out, time 90999.80
901 Momenta zeroed out, time 91199.80
902 Momenta zeroed out, time 91399.80
903 Momenta zeroed out, time 91599.80
904 Momenta zeroed out, time 91799.80
905 Velocities reset to random values, time 91999.80
906 Momenta zeroed out, time 91999.80
907 Momenta zeroed out, time 92199.80
908 Momenta zeroed out, time 92399.80
909 Momenta zeroed out, time 92599.80
910 Momenta zeroed out, time 92799.80
911 Momenta zeroed out, time 92999.80
912 Momenta zeroed out, time 93199.80
913 Momenta zeroed out, time 93399.80
914 Momenta zeroed out, time 93599.80
915 Momenta zeroed out, time 93799.80
916 Velocities reset to random values, time 93999.80
917 Momenta zeroed out, time 93999.80
918 Momenta zeroed out, time 94199.80
919 Momenta zeroed out, time 94399.80
920 Momenta zeroed out, time 94599.80
921 Momenta zeroed out, time 94799.80
922 Momenta zeroed out, time 94999.80
923 Momenta zeroed out, time 95199.80
924 Momenta zeroed out, time 95399.80
925 Momenta zeroed out, time 95599.80
926 Momenta zeroed out, time 95799.80
927 Velocities reset to random values, time 95999.80
928 Momenta zeroed out, time 95999.80
929 Momenta zeroed out, time 96199.80
930 Momenta zeroed out, time 96399.80
931 Momenta zeroed out, time 96599.80
932 Momenta zeroed out, time 96799.80
933 Momenta zeroed out, time 96999.80
934 Momenta zeroed out, time 97199.80
935 Momenta zeroed out, time 97399.80
936 Momenta zeroed out, time 97599.80
937 Momenta zeroed out, time 97799.80
938 Velocities reset to random values, time 97999.80
939 Momenta zeroed out, time 97999.80
940 Momenta zeroed out, time 98199.80
941 Momenta zeroed out, time 98399.80
942 Momenta zeroed out, time 98599.80
943 Momenta zeroed out, time 98799.80
944 Momenta zeroed out, time 98999.80
945 Momenta zeroed out, time 99199.80
946 Momenta zeroed out, time 99399.80
947 Momenta zeroed out, time 99599.80
948 Momenta zeroed out, time 99799.80
949 Velocities reset to random values, time 99999.80
950 Momenta zeroed out, time 99999.80
951 Momenta zeroed out, time 100199.80
952 Momenta zeroed out, time 100399.80
953 Momenta zeroed out, time 100599.80
954 Momenta zeroed out, time 100799.80
955 Momenta zeroed out, time 100999.80
956 Momenta zeroed out, time 101199.80
957 Momenta zeroed out, time 101399.80
958 Momenta zeroed out, time 101599.80
959 Momenta zeroed out, time 101799.80
960 Velocities reset to random values, time 101999.80
961 Momenta zeroed out, time 101999.80
962 Momenta zeroed out, time 102199.80
963 Momenta zeroed out, time 102399.80
964 Momenta zeroed out, time 102599.80
965 Momenta zeroed out, time 102799.80
966 Momenta zeroed out, time 102999.80
967 Momenta zeroed out, time 103199.80
968 Momenta zeroed out, time 103399.80
969 Momenta zeroed out, time 103599.80
970 Momenta zeroed out, time 103799.80
971 Velocities reset to random values, time 103999.80
972 Momenta zeroed out, time 103999.80
973 Momenta zeroed out, time 104199.80
974 Momenta zeroed out, time 104399.80
975 Momenta zeroed out, time 104599.80
976 Momenta zeroed out, time 104799.80
977 Momenta zeroed out, time 104999.80
978 Momenta zeroed out, time 105199.80
979 Momenta zeroed out, time 105399.80
980 Momenta zeroed out, time 105599.80
981 Momenta zeroed out, time 105799.80
982 Velocities reset to random values, time 105999.80
983 Momenta zeroed out, time 105999.80
984 Momenta zeroed out, time 106199.80
985 Momenta zeroed out, time 106399.80
986 Momenta zeroed out, time 106599.80
987 Momenta zeroed out, time 106799.80
988 Momenta zeroed out, time 106999.80
989 Momenta zeroed out, time 107199.80
990 Momenta zeroed out, time 107399.80
991 Momenta zeroed out, time 107599.80
992 Momenta zeroed out, time 107799.80
993 Velocities reset to random values, time 107999.80
994 Momenta zeroed out, time 107999.80
995 Momenta zeroed out, time 108199.80
996 Momenta zeroed out, time 108399.80
997 Momenta zeroed out, time 108599.80
998 Momenta zeroed out, time 108799.80
999 Momenta zeroed out, time 108999.80
1000 Momenta zeroed out, time 109199.80
1001 Momenta zeroed out, time 109399.80
1002 Momenta zeroed out, time 109599.80
1003 Momenta zeroed out, time 109799.80
1004 Velocities reset to random values, time 109999.80
1005 Momenta zeroed out, time 109999.80
1006 Momenta zeroed out, time 110199.80
1007 Momenta zeroed out, time 110399.80
1008 Momenta zeroed out, time 110599.80
1009 Momenta zeroed out, time 110799.80
1010 Momenta zeroed out, time 110999.80
1011 Momenta zeroed out, time 111199.80
1012 Momenta zeroed out, time 111399.80
1013 Momenta zeroed out, time 111599.80
1014 Momenta zeroed out, time 111799.80
1015 Velocities reset to random values, time 111999.80
1016 Momenta zeroed out, time 111999.80
1017 Momenta zeroed out, time 112199.80
1018 Momenta zeroed out, time 112399.80
1019 Momenta zeroed out, time 112599.80
1020 Momenta zeroed out, time 112799.80
1021 Momenta zeroed out, time 112999.80
1022 Momenta zeroed out, time 113199.80
1023 Momenta zeroed out, time 113399.80
1024 Momenta zeroed out, time 113599.80
1025 Momenta zeroed out, time 113799.80
1026 Velocities reset to random values, time 113999.80
1027 Momenta zeroed out, time 113999.80
1028 Momenta zeroed out, time 114199.80
1029 Momenta zeroed out, time 114399.80
1030 Momenta zeroed out, time 114599.80
1031 Momenta zeroed out, time 114799.80
1032 Momenta zeroed out, time 114999.80
1033 Momenta zeroed out, time 115199.80
1034 Momenta zeroed out, time 115399.80
1035 Momenta zeroed out, time 115599.80
1036 Momenta zeroed out, time 115799.80
1037 Velocities reset to random values, time 115999.80
1038 Momenta zeroed out, time 115999.80
1039 Momenta zeroed out, time 116199.80
1040 Momenta zeroed out, time 116399.80
1041 Momenta zeroed out, time 116599.80
1042 Momenta zeroed out, time 116799.80
1043 Momenta zeroed out, time 116999.80
1044 Momenta zeroed out, time 117199.80
1045 Momenta zeroed out, time 117399.80
1046 Momenta zeroed out, time 117599.80
1047 Momenta zeroed out, time 117799.80
1048 Velocities reset to random values, time 117999.80
1049 Momenta zeroed out, time 117999.80
1050 Momenta zeroed out, time 118199.80
1051 Momenta zeroed out, time 118399.80
1052 Momenta zeroed out, time 118599.80
1053 Momenta zeroed out, time 118799.80
1054 Momenta zeroed out, time 118999.80
1055 Momenta zeroed out, time 119199.80
1056 Momenta zeroed out, time 119399.80
1057 Momenta zeroed out, time 119599.80
1058 Momenta zeroed out, time 119799.80
1059 Velocities reset to random values, time 119999.80
1060 Momenta zeroed out, time 119999.80
1061 Momenta zeroed out, time 120199.80
1062 Momenta zeroed out, time 120399.80
1063 Momenta zeroed out, time 120599.80
1064 Momenta zeroed out, time 120799.80
1065 Momenta zeroed out, time 120999.80
1066 Momenta zeroed out, time 121199.80
1067 Momenta zeroed out, time 121399.80
1068 Momenta zeroed out, time 121599.80
1069 Momenta zeroed out, time 121799.80
1070 Velocities reset to random values, time 121999.80
1071 Momenta zeroed out, time 121999.80
1072 Momenta zeroed out, time 122199.80
1073 Momenta zeroed out, time 122399.80
1074 Momenta zeroed out, time 122599.80
1075 Momenta zeroed out, time 122799.80
1076 Momenta zeroed out, time 122999.80
1077 Momenta zeroed out, time 123199.80
1078 Momenta zeroed out, time 123399.80
1079 Momenta zeroed out, time 123599.80
1080 Momenta zeroed out, time 123799.80
1081 Velocities reset to random values, time 123999.80
1082 Momenta zeroed out, time 123999.80
1083 Momenta zeroed out, time 124199.80
1084 Momenta zeroed out, time 124399.80
1085 Momenta zeroed out, time 124599.80
1086 Momenta zeroed out, time 124799.80
1087 Momenta zeroed out, time 124999.80
1088 Momenta zeroed out, time 125199.80
1089 Momenta zeroed out, time 125399.80
1090 Momenta zeroed out, time 125599.80
1091 Momenta zeroed out, time 125799.80
1092 Velocities reset to random values, time 125999.80
1093 Momenta zeroed out, time 125999.80
1094 Momenta zeroed out, time 126199.80
1095 Momenta zeroed out, time 126399.80
1096 Momenta zeroed out, time 126599.80
1097 Momenta zeroed out, time 126799.80
1098 Momenta zeroed out, time 126999.80
1099 Momenta zeroed out, time 127199.80
1100 Momenta zeroed out, time 127399.80
1101 Momenta zeroed out, time 127599.80
1102 Momenta zeroed out, time 127799.80
1103 Velocities reset to random values, time 127999.80
1104 Momenta zeroed out, time 127999.80
1105 Momenta zeroed out, time 128199.80
1106 Momenta zeroed out, time 128399.80
1107 Momenta zeroed out, time 128599.80
1108 Momenta zeroed out, time 128799.80
1109 Momenta zeroed out, time 128999.80
1110 Momenta zeroed out, time 129199.80
1111 Momenta zeroed out, time 129399.80
1112 Momenta zeroed out, time 129599.80
1113 Momenta zeroed out, time 129799.80
1114 Velocities reset to random values, time 129999.80
1115 Momenta zeroed out, time 129999.80
1116 Momenta zeroed out, time 130199.80
1117 Momenta zeroed out, time 130399.80
1118 Momenta zeroed out, time 130599.80
1119 Momenta zeroed out, time 130799.80
1120 Momenta zeroed out, time 130999.80
1121 Momenta zeroed out, time 131199.80
1122 Momenta zeroed out, time 131399.80
1123 Momenta zeroed out, time 131599.80
1124 Momenta zeroed out, time 131799.80
1125 Velocities reset to random values, time 131999.80
1126 Momenta zeroed out, time 131999.80
1127 Momenta zeroed out, time 132199.80
1128 Momenta zeroed out, time 132399.80
1129 Momenta zeroed out, time 132599.80
1130 Momenta zeroed out, time 132799.80
1131 Momenta zeroed out, time 132999.80
1132 Momenta zeroed out, time 133199.80
1133 Momenta zeroed out, time 133399.80
1134 Momenta zeroed out, time 133599.80
1135 Momenta zeroed out, time 133799.80
1136 Velocities reset to random values, time 133999.80
1137 Momenta zeroed out, time 133999.80
1138 Momenta zeroed out, time 134199.80
1139 Momenta zeroed out, time 134399.80
1140 Momenta zeroed out, time 134599.80
1141 Momenta zeroed out, time 134799.80
1142 Momenta zeroed out, time 134999.80
1143 Momenta zeroed out, time 135199.80
1144 Momenta zeroed out, time 135399.80
1145 Momenta zeroed out, time 135599.80
1146 Momenta zeroed out, time 135799.80
1147 Velocities reset to random values, time 135999.80
1148 Momenta zeroed out, time 135999.80
1149 Momenta zeroed out, time 136199.80
1150 Momenta zeroed out, time 136399.80
1151 Momenta zeroed out, time 136599.80
1152 Momenta zeroed out, time 136799.80
1153 Momenta zeroed out, time 136999.80
1154 Momenta zeroed out, time 137199.80
1155 Momenta zeroed out, time 137399.80
1156 Momenta zeroed out, time 137599.80
1157 Momenta zeroed out, time 137799.80
1158 Velocities reset to random values, time 137999.80
1159 Momenta zeroed out, time 137999.80
1160 Momenta zeroed out, time 138199.80
1161 Momenta zeroed out, time 138399.80
1162 Momenta zeroed out, time 138599.80
1163 Momenta zeroed out, time 138799.80
1164 Momenta zeroed out, time 138999.80
1165 Momenta zeroed out, time 139199.80
1166 Momenta zeroed out, time 139399.80
1167 Momenta zeroed out, time 139599.80
1168 Momenta zeroed out, time 139799.80
1169 Velocities reset to random values, time 139999.80
1170 Momenta zeroed out, time 139999.80
1171 Momenta zeroed out, time 140199.80
1172 Momenta zeroed out, time 140399.80
1173 Momenta zeroed out, time 140599.80
1174 Momenta zeroed out, time 140799.80
1175 Momenta zeroed out, time 140999.80
1176 Momenta zeroed out, time 141199.80
1177 Momenta zeroed out, time 141399.80
1178 Momenta zeroed out, time 141599.80
1179 Momenta zeroed out, time 141799.80
1180 Velocities reset to random values, time 141999.80
1181 Momenta zeroed out, time 141999.80
1182 Momenta zeroed out, time 142199.80
1183 Momenta zeroed out, time 142399.80
1184 Momenta zeroed out, time 142599.80
1185 Momenta zeroed out, time 142799.80
1186 Momenta zeroed out, time 142999.80
1187 Momenta zeroed out, time 143199.80
1188 Momenta zeroed out, time 143399.80
1189 Momenta zeroed out, time 143599.80
1190 Momenta zeroed out, time 143799.80
1191 Velocities reset to random values, time 143999.80
1192 Momenta zeroed out, time 143999.80
1193 Momenta zeroed out, time 144199.80
1194 Momenta zeroed out, time 144399.80
1195 Momenta zeroed out, time 144599.80
1196 Momenta zeroed out, time 144799.80
1197 Momenta zeroed out, time 144999.80
1198 Momenta zeroed out, time 145199.80
1199 Momenta zeroed out, time 145399.80
1200 Momenta zeroed out, time 145599.80
1201 Momenta zeroed out, time 145799.80
1202 Velocities reset to random values, time 145999.80
1203 Momenta zeroed out, time 145999.80
1204 Momenta zeroed out, time 146199.80
1205 Momenta zeroed out, time 146399.80
1206 Momenta zeroed out, time 146599.80
1207 Momenta zeroed out, time 146799.80
1208 Momenta zeroed out, time 146999.80
1209 Momenta zeroed out, time 147199.80
1210 Momenta zeroed out, time 147399.80
1211 Momenta zeroed out, time 147599.80
1212 Momenta zeroed out, time 147799.80
1213 Velocities reset to random values, time 147999.80
1214 Momenta zeroed out, time 147999.80
1215 Momenta zeroed out, time 148199.80
1216 Momenta zeroed out, time 148399.80
1217 Momenta zeroed out, time 148599.80
1218 Momenta zeroed out, time 148799.80
1219 Momenta zeroed out, time 148999.80
1220 Momenta zeroed out, time 149199.80
1221 Momenta zeroed out, time 149399.80
1222 Momenta zeroed out, time 149599.80
1223 Momenta zeroed out, time 149799.80
1224 Velocities reset to random values, time 149999.80
1225 Momenta zeroed out, time 149999.80
1226 Momenta zeroed out, time 150199.80
1227 Momenta zeroed out, time 150399.80
1228 Momenta zeroed out, time 150599.80
1229 Momenta zeroed out, time 150799.80
1230 Momenta zeroed out, time 150999.80
1231 Momenta zeroed out, time 151199.80
1232 Momenta zeroed out, time 151399.80
1233 Momenta zeroed out, time 151599.80
1234 Momenta zeroed out, time 151799.80
1235 Velocities reset to random values, time 151999.80
1236 Momenta zeroed out, time 151999.80
1237 Momenta zeroed out, time 152199.80
1238 Momenta zeroed out, time 152399.80
1239 Momenta zeroed out, time 152599.80
1240 Momenta zeroed out, time 152799.80
1241 Momenta zeroed out, time 152999.80
1242 Momenta zeroed out, time 153199.80
1243 Momenta zeroed out, time 153399.80
1244 Momenta zeroed out, time 153599.80
1245 Momenta zeroed out, time 153799.80
1246 Velocities reset to random values, time 153999.80
1247 Momenta zeroed out, time 153999.80
1248 Momenta zeroed out, time 154199.80
1249 Momenta zeroed out, time 154399.80
1250 Momenta zeroed out, time 154599.80
1251 Momenta zeroed out, time 154799.80
1252 Momenta zeroed out, time 154999.80
1253 Momenta zeroed out, time 155199.80
1254 Momenta zeroed out, time 155399.80
1255 Momenta zeroed out, time 155599.80
1256 Momenta zeroed out, time 155799.80
1257 Velocities reset to random values, time 155999.80
1258 Momenta zeroed out, time 155999.80
1259 Momenta zeroed out, time 156199.80
1260 Momenta zeroed out, time 156399.80
1261 Momenta zeroed out, time 156599.80
1262 Momenta zeroed out, time 156799.80
1263 Momenta zeroed out, time 156999.80
1264 Momenta zeroed out, time 157199.80
1265 Momenta zeroed out, time 157399.80
1266 Momenta zeroed out, time 157599.80
1267 Momenta zeroed out, time 157799.80
1268 Velocities reset to random values, time 157999.80
1269 Momenta zeroed out, time 157999.80
1270 Momenta zeroed out, time 158199.80
1271 Momenta zeroed out, time 158399.80
1272 Momenta zeroed out, time 158599.80
1273 Momenta zeroed out, time 158799.80
1274 Momenta zeroed out, time 158999.80
1275 Momenta zeroed out, time 159199.80
1276 Momenta zeroed out, time 159399.80
1277 Momenta zeroed out, time 159599.80
1278 Momenta zeroed out, time 159799.80
1279 Velocities reset to random values, time 159999.80
1280 Momenta zeroed out, time 159999.80
1281 Momenta zeroed out, time 160199.80
1282 Momenta zeroed out, time 160399.80
1283 Momenta zeroed out, time 160599.80
1284 Momenta zeroed out, time 160799.80
1285 Momenta zeroed out, time 160999.80
1286 Momenta zeroed out, time 161199.80
1287 Momenta zeroed out, time 161399.80
1288 Momenta zeroed out, time 161599.80
1289 Momenta zeroed out, time 161799.80
1290 Velocities reset to random values, time 161999.80
1291 Momenta zeroed out, time 161999.80
1292 Momenta zeroed out, time 162199.80
1293 Momenta zeroed out, time 162399.80
1294 Momenta zeroed out, time 162599.80
1295 Momenta zeroed out, time 162799.80
1296 Momenta zeroed out, time 162999.80
1297 Momenta zeroed out, time 163199.80
1298 Momenta zeroed out, time 163399.80
1299 Momenta zeroed out, time 163599.80
1300 Momenta zeroed out, time 163799.80
1301 Velocities reset to random values, time 163999.80
1302 Momenta zeroed out, time 163999.80
1303 Momenta zeroed out, time 164199.80
1304 Momenta zeroed out, time 164399.80
1305 Momenta zeroed out, time 164599.80
1306 Momenta zeroed out, time 164799.80
1307 Momenta zeroed out, time 164999.80
1308 acceleration/energy drift too large 4.78866517478933
1309 19.4195863520427 split increased to 2 itime 825272
1311 Momenta zeroed out, time 165199.80
1312 Momenta zeroed out, time 165399.80
1313 Momenta zeroed out, time 165599.80
1314 Momenta zeroed out, time 165799.80
1315 Velocities reset to random values, time 165999.80
1316 Momenta zeroed out, time 165999.80
1317 Momenta zeroed out, time 166199.80
1318 Momenta zeroed out, time 166399.80
1319 Momenta zeroed out, time 166599.80
1320 Momenta zeroed out, time 166799.80
1321 Momenta zeroed out, time 166999.80
1322 Momenta zeroed out, time 167199.80
1323 Momenta zeroed out, time 167399.80
1324 Momenta zeroed out, time 167599.80
1325 Momenta zeroed out, time 167799.80
1326 Velocities reset to random values, time 167999.80
1327 Momenta zeroed out, time 167999.80
1328 Momenta zeroed out, time 168199.80
1329 Momenta zeroed out, time 168399.80
1330 Momenta zeroed out, time 168599.80
1331 Momenta zeroed out, time 168799.80
1332 Momenta zeroed out, time 168999.80
1333 Momenta zeroed out, time 169199.80
1334 Momenta zeroed out, time 169399.80
1335 Momenta zeroed out, time 169599.80
1336 Momenta zeroed out, time 169799.80
1337 Velocities reset to random values, time 169999.80
1338 Momenta zeroed out, time 169999.80
1339 Momenta zeroed out, time 170199.80
1340 Momenta zeroed out, time 170399.80
1341 Momenta zeroed out, time 170599.80
1342 Momenta zeroed out, time 170799.80
1343 Momenta zeroed out, time 170999.80
1344 Momenta zeroed out, time 171199.80
1345 Momenta zeroed out, time 171399.80
1346 Momenta zeroed out, time 171599.80
1347 Momenta zeroed out, time 171799.80
1348 Velocities reset to random values, time 171999.80
1349 Momenta zeroed out, time 171999.80
1350 Momenta zeroed out, time 172199.80
1351 Momenta zeroed out, time 172399.80
1352 Momenta zeroed out, time 172599.80
1353 Momenta zeroed out, time 172799.80
1354 Momenta zeroed out, time 172999.80
1355 Momenta zeroed out, time 173199.80
1356 Momenta zeroed out, time 173399.80
1357 Momenta zeroed out, time 173599.80
1358 Momenta zeroed out, time 173799.80
1359 Velocities reset to random values, time 173999.80
1360 Momenta zeroed out, time 173999.80
1361 Momenta zeroed out, time 174199.80
1362 Momenta zeroed out, time 174399.80
1363 Momenta zeroed out, time 174599.80
1364 Momenta zeroed out, time 174799.80
1365 Momenta zeroed out, time 174999.80
1366 Momenta zeroed out, time 175199.80
1367 Momenta zeroed out, time 175399.80
1368 Momenta zeroed out, time 175599.80
1369 Momenta zeroed out, time 175799.80
1370 Velocities reset to random values, time 175999.80
1371 Momenta zeroed out, time 175999.80
1372 Momenta zeroed out, time 176199.80
1373 Momenta zeroed out, time 176399.80
1374 Momenta zeroed out, time 176599.80
1375 Momenta zeroed out, time 176799.80
1376 Momenta zeroed out, time 176999.80
1377 Momenta zeroed out, time 177199.80
1378 Momenta zeroed out, time 177399.80
1379 Momenta zeroed out, time 177599.80
1380 Momenta zeroed out, time 177799.80
1381 Velocities reset to random values, time 177999.80
1382 Momenta zeroed out, time 177999.80
1383 Momenta zeroed out, time 178199.80
1384 Momenta zeroed out, time 178399.80
1385 Momenta zeroed out, time 178599.80
1386 Momenta zeroed out, time 178799.80
1387 Momenta zeroed out, time 178999.80
1388 Momenta zeroed out, time 179199.80
1389 Momenta zeroed out, time 179399.80
1390 Momenta zeroed out, time 179599.80
1391 Momenta zeroed out, time 179799.80
1392 Velocities reset to random values, time 179999.80
1393 Momenta zeroed out, time 179999.80
1394 Momenta zeroed out, time 180199.80
1395 Momenta zeroed out, time 180399.80
1396 Momenta zeroed out, time 180599.80
1397 Momenta zeroed out, time 180799.80
1398 Momenta zeroed out, time 180999.80
1399 Momenta zeroed out, time 181199.80
1400 Momenta zeroed out, time 181399.80
1401 Momenta zeroed out, time 181599.80
1402 Momenta zeroed out, time 181799.80
1403 Velocities reset to random values, time 181999.80
1404 Momenta zeroed out, time 181999.80
1405 Momenta zeroed out, time 182199.80
1406 Momenta zeroed out, time 182399.80
1407 Momenta zeroed out, time 182599.80
1408 Momenta zeroed out, time 182799.80
1409 Momenta zeroed out, time 182999.80
1410 Momenta zeroed out, time 183199.80
1411 Momenta zeroed out, time 183399.80
1412 Momenta zeroed out, time 183599.80
1413 Momenta zeroed out, time 183799.80
1414 Velocities reset to random values, time 183999.80
1415 Momenta zeroed out, time 183999.80
1416 Momenta zeroed out, time 184199.80
1417 Momenta zeroed out, time 184399.80
1418 Momenta zeroed out, time 184599.80
1419 Momenta zeroed out, time 184799.80
1420 Momenta zeroed out, time 184999.80
1421 Momenta zeroed out, time 185199.80
1422 Momenta zeroed out, time 185399.80
1423 Momenta zeroed out, time 185599.80
1424 Momenta zeroed out, time 185799.80
1425 Velocities reset to random values, time 185999.80
1426 Momenta zeroed out, time 185999.80
1427 Momenta zeroed out, time 186199.80
1428 Momenta zeroed out, time 186399.80
1429 Momenta zeroed out, time 186599.80
1430 Momenta zeroed out, time 186799.80
1431 Momenta zeroed out, time 186999.80
1432 Momenta zeroed out, time 187199.80
1433 Momenta zeroed out, time 187399.80
1434 Momenta zeroed out, time 187599.80
1435 Momenta zeroed out, time 187799.80
1436 Velocities reset to random values, time 187999.80
1437 Momenta zeroed out, time 187999.80
1438 Momenta zeroed out, time 188199.80
1439 Momenta zeroed out, time 188399.80
1440 Momenta zeroed out, time 188599.80
1441 Momenta zeroed out, time 188799.80
1442 Momenta zeroed out, time 188999.80
1443 Momenta zeroed out, time 189199.80
1444 Momenta zeroed out, time 189399.80
1445 Momenta zeroed out, time 189599.80
1446 Momenta zeroed out, time 189799.80
1447 Velocities reset to random values, time 189999.80
1448 Momenta zeroed out, time 189999.80
1449 Momenta zeroed out, time 190199.80
1450 Momenta zeroed out, time 190399.80
1451 Momenta zeroed out, time 190599.80
1452 Momenta zeroed out, time 190799.80
1453 Momenta zeroed out, time 190999.80
1454 Momenta zeroed out, time 191199.80
1455 Momenta zeroed out, time 191399.80
1456 Momenta zeroed out, time 191599.80
1457 Momenta zeroed out, time 191799.80
1458 Velocities reset to random values, time 191999.80
1459 Momenta zeroed out, time 191999.80
1460 Momenta zeroed out, time 192199.80
1461 Momenta zeroed out, time 192399.80
1462 Momenta zeroed out, time 192599.80
1463 Momenta zeroed out, time 192799.80
1464 Momenta zeroed out, time 192999.80
1465 Momenta zeroed out, time 193199.80
1466 Momenta zeroed out, time 193399.80
1467 Momenta zeroed out, time 193599.80
1468 Momenta zeroed out, time 193799.80
1469 Velocities reset to random values, time 193999.80
1470 Momenta zeroed out, time 193999.80
1471 Momenta zeroed out, time 194199.80
1472 Momenta zeroed out, time 194399.80
1473 Momenta zeroed out, time 194599.80
1474 Momenta zeroed out, time 194799.80
1475 Momenta zeroed out, time 194999.80
1476 Momenta zeroed out, time 195199.80
1477 Momenta zeroed out, time 195399.80
1478 Momenta zeroed out, time 195599.80
1479 Momenta zeroed out, time 195799.80
1480 Velocities reset to random values, time 195999.80
1481 Momenta zeroed out, time 195999.80
1482 Momenta zeroed out, time 196199.80
1483 Momenta zeroed out, time 196399.80
1484 Momenta zeroed out, time 196599.80
1485 Momenta zeroed out, time 196799.80
1486 Momenta zeroed out, time 196999.80
1487 Momenta zeroed out, time 197199.80
1488 Momenta zeroed out, time 197399.80
1489 Momenta zeroed out, time 197599.80
1490 Momenta zeroed out, time 197799.80
1491 Velocities reset to random values, time 197999.80
1492 Momenta zeroed out, time 197999.80
1493 Momenta zeroed out, time 198199.80
1494 Momenta zeroed out, time 198399.80
1495 Momenta zeroed out, time 198599.80
1496 Momenta zeroed out, time 198799.80
1497 Momenta zeroed out, time 198999.80
1498 Momenta zeroed out, time 199199.80
1499 Momenta zeroed out, time 199399.80
1500 Momenta zeroed out, time 199599.80
1501 Momenta zeroed out, time 199799.80
1502 Velocities reset to random values, time 199999.80
1503 Momenta zeroed out, time 199999.80
1506 =================================== Timing ===================================
1508 MD calculations setup: 1.17188E-02
1509 Energy & gradient evaluation: 3.77336E+02
1510 Stochastic MD setup: 0.00000E+00
1511 Stochastic MD step setup: 0.00000E+00
1512 MD steps: 4.10297E+02
1515 ============================ End of MD calculation ===========================
1516 CG processor 0 is finishing work.
1517 Total wall clock time 416.281250000000 sec