1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1L2Y_micro.inp
5 Output file : 1L2Y_micro.out_GB000
7 Sidechain potential file :
8 /users/adam/unres//PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc
9 SCp potential file : /users/adam/unres//PARAM/scp.parm
10 Electrostatic potential file : /users/adam/unres//PARAM/electr_631Gdp.parm
11 Cumulant coefficient file :
12 /users/adam/unres//PARAM/fourier_opt.parm.1igd_hc_iter3_3
13 Torsional parameter file : /users/adam/unres//PARAM/torsion_631Gdp.parm
14 Double torsional parameter file :
15 /users/adam/unres//PARAM/torsion_double_631Gdp.parm
16 SCCOR parameter file : /users/adam/unres//PARAM/rotcorr_AM1.parm
17 Bond & inertia constant file : /users/adam/unres//PARAM/bond.parm
18 Bending parameter file : /users/adam/unres//PARAM/thetaml.5parm
19 Rotamer parameter file : /users/adam/unres//PARAM/scgauss.parm
20 Threading database : /users/adam/unres//PARAM/patterns.cart
21 --------------------------------------------------------------------------------
22 ********************************************************************************
23 United-residue force field calculation - parallel job.
24 ********************************************************************************
25 ### LAST MODIFIED 03/28/12 23:29 by czarek
26 ++++ Compile info ++++
28 compiled Sun May 13 16:07:22 2012
29 compiled by adam@matrix.chem.cornell.edu
31 OS release: 2.6.34.9-69.fc13.x86_64
32 OS version: #1 SMP Tue May 3 09:23:03 UTC 2011
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 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...
44 object = unres.o arcos.o cartprint.o chainbuild...
45 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...
46 GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...
47 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...
48 E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...
49 ++++ End of compile info ++++
51 Potential is GB , exponents are 6 12
53 Disulfide bridge parameters:
54 S-S bridge energy: -5.50
55 d0cm: 3.78 akcm: 15.10
56 akth: 11.00 akct: 12.00
57 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
58 MPI: node= 0 iseed(4)= 0 0 -46
60 ran_num 6.422640197456531E-013
66 Time limit (min): 960.0
68 Library routine used to diagonalize matrices.
70 =========================== Parameters of the MD run ===========================
73 positions: angstrom, time: 48.9 fs
74 velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2
75 energy: kcal/mol, temperature: K
77 Number of time steps: 1000000
78 Initial time step of numerical integration: 0.10000 natural units
80 A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps.
81 Short-range force cutoff 2.00 lambda 0.30
82 Maximum acceleration threshold to reduce the time step/increase split number: 10.00000
83 Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000
84 Maximum velocity threshold to reduce velocities: 20.00000
85 Frequency of property output: 10000
86 Frequency of coordinate output: 10000
87 Berendsen bath calculation
88 Temperature: 300.00000
89 Coupling constant (tau): 1.00000
90 Momenta will be reset at zero every 1000 steps
91 Velocities will be reset at random every 10000 steps
93 ============================== End of MD run setup =============================
96 Energy-term weights (unscaled):
98 WSCC= 1.352790 (SC-SC)
100 WELEC= 0.715340 (p-p electr)
101 WVDWPP= 0.113710 (p-p VDW)
102 WBOND= 1.000000 (stretching)
103 WANG= 1.138730 (bending)
104 WSCLOC= 0.162580 (SC local)
105 WTOR= 1.985990 (torsional)
106 WTORD= 1.570690 (double torsional)
107 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
108 WEL_LOC= 0.160360 (multi-body 3-rd order)
109 WCORR4= 0.428870 (multi-body 4th order)
110 WCORR5= 0.000000 (multi-body 5th order)
111 WCORR6= 0.000000 (multi-body 6th order)
112 WSCCOR= 0.000000 (back-scloc correlation)
113 WTURN3= 1.687220 (turns, 3rd order)
114 WTURN4= 0.662300 (turns, 4th order)
115 WTURN6= 0.000000 (turns, 6th order)
117 Hydrogen-bonding correlation between contact pairs of peptide groups
119 Scaling factor of 1,4 SC-p interactions: 0.400
120 General scaling factor of SC-p interactions: 1.000
122 Energy-term weights (scaled):
124 WSCC= 1.352790 (SC-SC)
125 WSCP= 1.593040 (SC-p)
126 WELEC= 0.715340 (p-p electr)
127 WVDWPP= 0.113710 (p-p VDW)
128 WBOND= 1.000000 (stretching)
129 WANG= 1.138730 (bending)
130 WSCLOC= 0.162580 (SC local)
131 WTOR= 1.985990 (torsional)
132 WTORD= 1.570690 (double torsional)
133 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
134 WEL_LOC= 0.160360 (multi-body 3-rd order)
135 WCORR4= 0.428870 (multi-body 4th order)
136 WCORR5= 0.000000 (multi-body 5th order)
137 WCORR6= 0.000000 (multi-body 6th order)
138 WSCCOR= 0.000000 (back-scloc correlatkion)
139 WTURN3= 1.687220 (turns, 3rd order)
140 WTURN4= 0.662300 (turns, 4th order)
141 WTURN6= 0.000000 (turns, 6th order)
142 Reference temperature for weights calculation: 300.000000000000
143 Parameters of the SS-bond potential:
144 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
145 11.0000000000000 AKCT 12.0000000000000
146 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
148 EBR -5.50000000000000
149 PDB data will be read from file ../../../1L2Y.pdb
151 Backbone and SC coordinates as read from the PDB
152 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051
153 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437
154 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850
155 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
156 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074
157 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853
158 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
159 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799
160 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146
161 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676
162 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593
163 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723
164 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058
165 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675
166 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546
167 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870
168 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986
169 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688
170 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856
171 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430
172 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488
173 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754
174 nsup= 20 nstart_sup= 2
198 Boundaries in phi angle sampling:
222 nsup= 20 nstart_sup= 2 nstart_seq= 2
223 NZ_START= 2 NZ_END= 21
225 Contact order: 0.308441558441558
226 Shifting contacts: 2 2
241 Extended chain initial geometry.
243 Geometry of the virtual chain.
244 Res d Theta Gamma Dsc Alpha Beta
245 D 1 0.000 0.000 0.000 0.000 0.000 0.000
246 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
247 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
248 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
249 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
250 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
251 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
252 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
253 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
254 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
255 GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000
256 GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000
257 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
258 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
259 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
260 GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000
261 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
262 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
263 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
264 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
265 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
266 D 22 3.800 90.000 180.000 0.000 0.000 0.000
269 ********************************************************************************
270 Processor 0: end reading molecular data.
271 ********************************************************************************
274 Mesoscopic molecular dynamics (MD) calculation.
276 ********************************************************************************
279 ====================MD calculation start====================
280 Initial velocities randomly generated
282 0 0.02267 0.06282 -0.18129 0.00000 0.00000 0.00000
283 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
284 2 -0.36014 -0.22705 -0.00171 -0.06904 -0.02446 0.24778
285 3 0.27655 0.20645 0.14150 0.26200 0.15105 0.09342
286 4 0.10834 -0.11941 0.14712 0.10330 -0.09595 0.03277
287 5 0.05798 -0.08974 0.08325 0.03879 0.02648 -0.14707
288 6 0.01211 0.16444 -0.14711 -0.01628 0.11599 -0.16511
289 7 -0.01010 -0.05513 0.03662 -0.18958 0.06429 0.04531
290 8 -0.01799 0.13439 -0.04510 0.02318 0.10657 0.03722
291 9 -0.26458 -0.01929 0.09531 -0.22533 -0.17075 -0.04594
292 10 0.14062 -0.06051 -0.18363 0.20415 -0.15549 -0.17329
293 11 -0.14145 0.13159 -0.00733 0.00000 0.00000 0.00000
294 12 0.19745 -0.24261 0.01759 0.00000 0.00000 0.00000
295 13 -0.15305 0.28008 0.07251 0.06558 0.14824 0.10057
296 14 0.11104 -0.31941 0.15684 -0.02949 -0.09688 0.05398
297 15 0.14534 0.10342 -0.23754 -0.13923 0.07952 0.07655
298 16 -0.11969 0.14757 0.15002 0.00000 0.00000 0.00000
299 17 -0.09007 -0.15856 -0.20234 -0.07955 -0.08516 -0.10245
300 18 0.24139 0.09063 0.14043 -0.02074 0.10220 0.04907
301 19 -0.14354 -0.07226 -0.29143 -0.12408 -0.06855 -0.02978
302 20 0.28536 0.09023 0.56577 0.02348 0.16297 0.19270
303 21 0.00000 0.00000 0.00000 -0.13725 -0.06434 -0.21957
304 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
305 Calling the zero-angular momentum subroutine
306 vcm right after adjustment:
307 3.226027363508501E-017 2.674744206453251E-017 6.125368411725002E-018
310 alpha-carbon coordinates centroid coordinates
312 D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
313 ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044
314 LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795
315 TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147
316 ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530
317 GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291
318 TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994
319 LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795
320 LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786
321 ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078
322 GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000
323 GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000
324 PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456
325 SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587
326 SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587
327 GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000
328 ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767
329 PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456
330 PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456
331 PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456
332 SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587
333 D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000
335 Geometry of the virtual chain.
336 Res d Theta Gamma Dsc Alpha Beta
337 D 1 0.000 0.000 0.000 0.000 0.000 0.000
338 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
339 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
340 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
341 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
342 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
343 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
344 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
345 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
346 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
347 GLY 11 3.800 90.000 180.000 0.000 180.000 180.000
348 GLY 12 3.800 90.000 180.000 0.000 180.000 180.000
349 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
350 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
351 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
352 GLY 16 3.800 90.000 180.000 0.000 180.000 180.000
353 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
354 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
355 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
356 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
357 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
358 D 22 3.800 90.000 180.000 0.000 180.000 180.000
359 Potential energy and its components
361 Virtual-chain energies:
363 EVDW= -1.680592E+01 WEIGHT= 1.352790D+00 (SC-SC)
364 EVDW2= 2.387106E+01 WEIGHT= 1.593040D+00 (SC-p)
365 EES= -7.520330E+00 WEIGHT= 7.153400D-01 (p-p)
366 EVDWPP= -2.624923E+01 WEIGHT= 1.137100D-01 (p-p VDW)
367 ESTR= 8.665144E-27 WEIGHT= 1.000000D+00 (stretching)
368 EBE= 1.082023E+00 WEIGHT= 1.138730D+00 (bending)
369 ESC= 9.168846E+01 WEIGHT= 1.625800D-01 (SC local)
370 ETORS= 2.664535E-15 WEIGHT= 1.985990D+00 (torsional)
371 ETORSD= -2.547586E+00 WEIGHT= 1.570690D+00 (double torsional)
372 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
373 ECORR4= -4.501075E+00 WEIGHT= 4.288700D-01 (multi-body)
374 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
375 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
376 EELLO= 2.197932E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
377 ETURN3= -1.258124E+00 WEIGHT= 1.687220D+00 (turns, 3rd order)
378 ETURN4= 9.498513E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
379 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
380 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
381 EDIHC= 0.000000E+00 (dihedral angle constraints)
382 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
383 UCONST= 0.000000E+00 (Constraint energy)
384 ETOT= 2.482802E+01 (total)
387 Kinetic energy 3.16218E+01
388 potential energy 2.48280E+01
389 total energy 5.64498E+01
391 maximum acceleration 7.07629E-01
393 Momenta zeroed out, time 99.90
394 Momenta zeroed out, time 199.90
395 Momenta zeroed out, time 299.90
396 Momenta zeroed out, time 399.90
397 Momenta zeroed out, time 499.90
398 Momenta zeroed out, time 599.90
399 Momenta zeroed out, time 699.90
400 Momenta zeroed out, time 799.90
401 Momenta zeroed out, time 899.90
402 Velocities reset to random values, time 999.90
403 Momenta zeroed out, time 999.90
404 Momenta zeroed out, time 1099.90
405 Momenta zeroed out, time 1199.90
406 Momenta zeroed out, time 1299.90
407 Momenta zeroed out, time 1399.90
408 Momenta zeroed out, time 1499.90
409 Momenta zeroed out, time 1599.90
410 Momenta zeroed out, time 1699.90
411 Momenta zeroed out, time 1799.90
412 Momenta zeroed out, time 1899.90
413 Velocities reset to random values, time 1999.90
414 Momenta zeroed out, time 1999.90
415 Momenta zeroed out, time 2099.90
416 Momenta zeroed out, time 2199.90
417 Momenta zeroed out, time 2299.90
418 Momenta zeroed out, time 2399.90
419 Momenta zeroed out, time 2499.90
420 Momenta zeroed out, time 2599.90
421 Momenta zeroed out, time 2699.90
422 Momenta zeroed out, time 2799.90
423 Momenta zeroed out, time 2899.90
424 Velocities reset to random values, time 2999.90
425 Momenta zeroed out, time 2999.90
426 Momenta zeroed out, time 3099.90
427 Momenta zeroed out, time 3199.90
428 Momenta zeroed out, time 3299.90
429 Momenta zeroed out, time 3399.90
430 Momenta zeroed out, time 3499.90
431 Momenta zeroed out, time 3599.90
432 Momenta zeroed out, time 3699.90
433 Momenta zeroed out, time 3799.90
434 Momenta zeroed out, time 3899.90
435 Velocities reset to random values, time 3999.90
436 Momenta zeroed out, time 3999.90
437 Momenta zeroed out, time 4099.90
438 Momenta zeroed out, time 4199.90
439 Momenta zeroed out, time 4299.90
440 Momenta zeroed out, time 4399.90
441 Momenta zeroed out, time 4499.90
442 Momenta zeroed out, time 4599.90
443 Momenta zeroed out, time 4699.90
444 Momenta zeroed out, time 4799.90
445 Momenta zeroed out, time 4899.90
446 Velocities reset to random values, time 4999.90
447 Momenta zeroed out, time 4999.90
448 Momenta zeroed out, time 5099.90
449 Momenta zeroed out, time 5199.90
450 Momenta zeroed out, time 5299.90
451 Momenta zeroed out, time 5399.90
452 Momenta zeroed out, time 5499.90
453 Momenta zeroed out, time 5599.90
454 Momenta zeroed out, time 5699.90
455 acceleration/energy drift too large 11.5210688476196
456 18.0306750683316 split increased to 2 itime 57117
458 Momenta zeroed out, time 5799.90
459 Momenta zeroed out, time 5899.90
460 Velocities reset to random values, time 5999.90
461 Momenta zeroed out, time 5999.90
462 Momenta zeroed out, time 6099.90
463 Momenta zeroed out, time 6199.90
464 Momenta zeroed out, time 6299.90
465 Momenta zeroed out, time 6399.90
466 Momenta zeroed out, time 6499.90
467 Momenta zeroed out, time 6599.90
468 Momenta zeroed out, time 6699.90
469 Momenta zeroed out, time 6799.90
470 Momenta zeroed out, time 6899.90
471 Velocities reset to random values, time 6999.90
472 Momenta zeroed out, time 6999.90
473 Momenta zeroed out, time 7099.90
474 Momenta zeroed out, time 7199.90
475 Momenta zeroed out, time 7299.90
476 Momenta zeroed out, time 7399.90
477 Momenta zeroed out, time 7499.90
478 Momenta zeroed out, time 7599.90
479 Momenta zeroed out, time 7699.90
480 Momenta zeroed out, time 7799.90
481 Momenta zeroed out, time 7899.90
482 Velocities reset to random values, time 7999.90
483 Momenta zeroed out, time 7999.90
484 Momenta zeroed out, time 8099.90
485 Momenta zeroed out, time 8199.90
486 Momenta zeroed out, time 8299.90
487 Momenta zeroed out, time 8399.90
488 Momenta zeroed out, time 8499.90
489 Momenta zeroed out, time 8599.90
490 Momenta zeroed out, time 8699.90
491 Momenta zeroed out, time 8799.90
492 Momenta zeroed out, time 8899.90
493 Velocities reset to random values, time 8999.90
494 Momenta zeroed out, time 8999.90
495 Momenta zeroed out, time 9099.90
496 Momenta zeroed out, time 9199.90
497 Momenta zeroed out, time 9299.90
498 Momenta zeroed out, time 9399.90
499 Momenta zeroed out, time 9499.90
500 Momenta zeroed out, time 9599.90
501 Momenta zeroed out, time 9699.90
502 Momenta zeroed out, time 9799.90
503 Momenta zeroed out, time 9899.90
504 Velocities reset to random values, time 9999.90
505 Momenta zeroed out, time 9999.90
506 Momenta zeroed out, time 10099.90
507 Momenta zeroed out, time 10199.90
508 Momenta zeroed out, time 10299.90
509 Momenta zeroed out, time 10399.90
510 Momenta zeroed out, time 10499.90
511 Momenta zeroed out, time 10599.90
512 Momenta zeroed out, time 10699.90
513 Momenta zeroed out, time 10799.90
514 Momenta zeroed out, time 10899.90
515 Velocities reset to random values, time 10999.90
516 Momenta zeroed out, time 10999.90
517 Momenta zeroed out, time 11099.90
518 Momenta zeroed out, time 11199.90
519 Momenta zeroed out, time 11299.90
520 Momenta zeroed out, time 11399.90
521 Momenta zeroed out, time 11499.90
522 Momenta zeroed out, time 11599.90
523 Momenta zeroed out, time 11699.90
524 Momenta zeroed out, time 11799.90
525 Momenta zeroed out, time 11899.90
526 Velocities reset to random values, time 11999.90
527 Momenta zeroed out, time 11999.90
528 acceleration/energy drift too large 10.5553475441237
529 10.8465578158002 split increased to 2 itime 120172
531 Momenta zeroed out, time 12099.90
532 Momenta zeroed out, time 12199.90
533 Momenta zeroed out, time 12299.90
534 Momenta zeroed out, time 12399.90
535 Momenta zeroed out, time 12499.90
536 Momenta zeroed out, time 12599.90
537 Momenta zeroed out, time 12699.90
538 Momenta zeroed out, time 12799.90
539 Momenta zeroed out, time 12899.90
540 Velocities reset to random values, time 12999.90
541 Momenta zeroed out, time 12999.90
542 Momenta zeroed out, time 13099.90
543 Momenta zeroed out, time 13199.90
544 Momenta zeroed out, time 13299.90
545 Momenta zeroed out, time 13399.90
546 Momenta zeroed out, time 13499.90
547 Momenta zeroed out, time 13599.90
548 Momenta zeroed out, time 13699.90
549 Momenta zeroed out, time 13799.90
550 Momenta zeroed out, time 13899.90
551 Velocities reset to random values, time 13999.90
552 Momenta zeroed out, time 13999.90
553 acceleration/energy drift too large 13.5401810700321
554 16.4398127680286 split increased to 2 itime 140461
556 Momenta zeroed out, time 14099.90
557 Momenta zeroed out, time 14199.90
558 Momenta zeroed out, time 14299.90
559 Momenta zeroed out, time 14399.90
560 Momenta zeroed out, time 14499.90
561 Momenta zeroed out, time 14599.90
562 Momenta zeroed out, time 14699.90
563 Momenta zeroed out, time 14799.90
564 Momenta zeroed out, time 14899.90
565 Velocities reset to random values, time 14999.90
566 Momenta zeroed out, time 14999.90
567 Momenta zeroed out, time 15099.90
568 Momenta zeroed out, time 15199.90
569 Momenta zeroed out, time 15299.90
570 Momenta zeroed out, time 15399.90
571 Momenta zeroed out, time 15499.90
572 Momenta zeroed out, time 15599.90
573 Momenta zeroed out, time 15699.90
574 Momenta zeroed out, time 15799.90
575 Momenta zeroed out, time 15899.90
576 Velocities reset to random values, time 15999.90
577 Momenta zeroed out, time 15999.90
578 Momenta zeroed out, time 16099.90
579 Momenta zeroed out, time 16199.90
580 Momenta zeroed out, time 16299.90
581 Momenta zeroed out, time 16399.90
582 Momenta zeroed out, time 16499.90
583 Momenta zeroed out, time 16599.90
584 Momenta zeroed out, time 16699.90
585 Momenta zeroed out, time 16799.90
586 Momenta zeroed out, time 16899.90
587 Velocities reset to random values, time 16999.90
588 Momenta zeroed out, time 16999.90
589 Momenta zeroed out, time 17099.90
590 Momenta zeroed out, time 17199.90
591 Momenta zeroed out, time 17299.90
592 Momenta zeroed out, time 17399.90
593 Momenta zeroed out, time 17499.90
594 Momenta zeroed out, time 17599.90
595 Momenta zeroed out, time 17699.90
596 Momenta zeroed out, time 17799.90
597 Momenta zeroed out, time 17899.90
598 Velocities reset to random values, time 17999.90
599 Momenta zeroed out, time 17999.90
600 Momenta zeroed out, time 18099.90
601 Momenta zeroed out, time 18199.90
602 Momenta zeroed out, time 18299.90
603 Momenta zeroed out, time 18399.90
604 Momenta zeroed out, time 18499.90
605 Momenta zeroed out, time 18599.90
606 Momenta zeroed out, time 18699.90
607 Momenta zeroed out, time 18799.90
608 Momenta zeroed out, time 18899.90
609 Velocities reset to random values, time 18999.90
610 Momenta zeroed out, time 18999.90
611 Momenta zeroed out, time 19099.90
612 Momenta zeroed out, time 19199.90
613 Momenta zeroed out, time 19299.90
614 Momenta zeroed out, time 19399.90
615 Momenta zeroed out, time 19499.90
616 Momenta zeroed out, time 19599.90
617 Momenta zeroed out, time 19699.90
618 Momenta zeroed out, time 19799.90
619 Momenta zeroed out, time 19899.90
620 Velocities reset to random values, time 19999.90
621 Momenta zeroed out, time 19999.90
622 Momenta zeroed out, time 20099.90
623 Momenta zeroed out, time 20199.90
624 Momenta zeroed out, time 20299.90
625 Momenta zeroed out, time 20399.90
626 Momenta zeroed out, time 20499.90
627 Momenta zeroed out, time 20599.90
628 Momenta zeroed out, time 20699.90
629 Momenta zeroed out, time 20799.90
630 Momenta zeroed out, time 20899.90
631 Velocities reset to random values, time 20999.90
632 Momenta zeroed out, time 20999.90
633 Momenta zeroed out, time 21099.90
634 Momenta zeroed out, time 21199.90
635 Momenta zeroed out, time 21299.90
636 Momenta zeroed out, time 21399.90
637 Momenta zeroed out, time 21499.90
638 Momenta zeroed out, time 21599.90
639 Momenta zeroed out, time 21699.90
640 Momenta zeroed out, time 21799.90
641 Momenta zeroed out, time 21899.90
642 Velocities reset to random values, time 21999.90
643 Momenta zeroed out, time 21999.90
644 Momenta zeroed out, time 22099.90
645 Momenta zeroed out, time 22199.90
646 Momenta zeroed out, time 22299.90
647 Momenta zeroed out, time 22399.90
648 Momenta zeroed out, time 22499.90
649 Momenta zeroed out, time 22599.90
650 Momenta zeroed out, time 22699.90
651 Momenta zeroed out, time 22799.90
652 Momenta zeroed out, time 22899.90
653 Velocities reset to random values, time 22999.90
654 Momenta zeroed out, time 22999.90
655 Momenta zeroed out, time 23099.90
656 Momenta zeroed out, time 23199.90
657 Momenta zeroed out, time 23299.90
658 Momenta zeroed out, time 23399.90
659 Momenta zeroed out, time 23499.90
660 Momenta zeroed out, time 23599.90
661 Momenta zeroed out, time 23699.90
662 Momenta zeroed out, time 23799.90
663 Momenta zeroed out, time 23899.90
664 Velocities reset to random values, time 23999.90
665 Momenta zeroed out, time 23999.90
666 Momenta zeroed out, time 24099.90
667 Momenta zeroed out, time 24199.90
668 Momenta zeroed out, time 24299.90
669 Momenta zeroed out, time 24399.90
670 Momenta zeroed out, time 24499.90
671 Momenta zeroed out, time 24599.90
672 Momenta zeroed out, time 24699.90
673 Momenta zeroed out, time 24799.90
674 Momenta zeroed out, time 24899.90
675 Velocities reset to random values, time 24999.90
676 Momenta zeroed out, time 24999.90
677 Momenta zeroed out, time 25099.90
678 Momenta zeroed out, time 25199.90
679 Momenta zeroed out, time 25299.90
680 Momenta zeroed out, time 25399.90
681 Momenta zeroed out, time 25499.90
682 Momenta zeroed out, time 25599.90
683 Momenta zeroed out, time 25699.90
684 Momenta zeroed out, time 25799.90
685 Momenta zeroed out, time 25899.90
686 Velocities reset to random values, time 25999.90
687 Momenta zeroed out, time 25999.90
688 Momenta zeroed out, time 26099.90
689 Momenta zeroed out, time 26199.90
690 Momenta zeroed out, time 26299.90
691 Momenta zeroed out, time 26399.90
692 Momenta zeroed out, time 26499.90
693 Momenta zeroed out, time 26599.90
694 Momenta zeroed out, time 26699.90
695 Momenta zeroed out, time 26799.90
696 Momenta zeroed out, time 26899.90
697 Velocities reset to random values, time 26999.90
698 Momenta zeroed out, time 26999.90
699 Momenta zeroed out, time 27099.90
700 Momenta zeroed out, time 27199.90
701 Momenta zeroed out, time 27299.90
702 Momenta zeroed out, time 27399.90
703 Momenta zeroed out, time 27499.90
704 Momenta zeroed out, time 27599.90
705 Momenta zeroed out, time 27699.90
706 Momenta zeroed out, time 27799.90
707 Momenta zeroed out, time 27899.90
708 Velocities reset to random values, time 27999.90
709 Momenta zeroed out, time 27999.90
710 Momenta zeroed out, time 28099.90
711 Momenta zeroed out, time 28199.90
712 Momenta zeroed out, time 28299.90
713 Momenta zeroed out, time 28399.90
714 Momenta zeroed out, time 28499.90
715 Momenta zeroed out, time 28599.90
716 Momenta zeroed out, time 28699.90
717 Momenta zeroed out, time 28799.90
718 Momenta zeroed out, time 28899.90
719 Velocities reset to random values, time 28999.90
720 Momenta zeroed out, time 28999.90
721 Momenta zeroed out, time 29099.90
722 Momenta zeroed out, time 29199.90
723 Momenta zeroed out, time 29299.90
724 Momenta zeroed out, time 29399.90
725 Momenta zeroed out, time 29499.90
726 Momenta zeroed out, time 29599.90
727 Momenta zeroed out, time 29699.90
728 Momenta zeroed out, time 29799.90
729 Momenta zeroed out, time 29899.90
730 Velocities reset to random values, time 29999.90
731 Momenta zeroed out, time 29999.90
732 Momenta zeroed out, time 30099.90
733 Momenta zeroed out, time 30199.90
734 Momenta zeroed out, time 30299.90
735 Momenta zeroed out, time 30399.90
736 Momenta zeroed out, time 30499.90
737 Momenta zeroed out, time 30599.90
738 Momenta zeroed out, time 30699.90
739 Momenta zeroed out, time 30799.90
740 Momenta zeroed out, time 30899.90
741 Velocities reset to random values, time 30999.90
742 Momenta zeroed out, time 30999.90
743 Momenta zeroed out, time 31099.90
744 Momenta zeroed out, time 31199.90
745 Momenta zeroed out, time 31299.90
746 Momenta zeroed out, time 31399.90
747 Momenta zeroed out, time 31499.90
748 Momenta zeroed out, time 31599.90
749 Momenta zeroed out, time 31699.90
750 Momenta zeroed out, time 31799.90
751 Momenta zeroed out, time 31899.90
752 Velocities reset to random values, time 31999.90
753 Momenta zeroed out, time 31999.90
754 Momenta zeroed out, time 32099.90
755 Momenta zeroed out, time 32199.90
756 Momenta zeroed out, time 32299.90
757 Momenta zeroed out, time 32399.90
758 Momenta zeroed out, time 32499.90
759 Momenta zeroed out, time 32599.90
760 Momenta zeroed out, time 32699.90
761 Momenta zeroed out, time 32799.90
762 Momenta zeroed out, time 32899.90
763 Velocities reset to random values, time 32999.90
764 Momenta zeroed out, time 32999.90
765 Momenta zeroed out, time 33099.90
766 Momenta zeroed out, time 33199.90
767 Momenta zeroed out, time 33299.90
768 Momenta zeroed out, time 33399.90
769 Momenta zeroed out, time 33499.90
770 Momenta zeroed out, time 33599.90
771 Momenta zeroed out, time 33699.90
772 Momenta zeroed out, time 33799.90
773 Momenta zeroed out, time 33899.90
774 Velocities reset to random values, time 33999.90
775 Momenta zeroed out, time 33999.90
776 Momenta zeroed out, time 34099.90
777 Momenta zeroed out, time 34199.90
778 Momenta zeroed out, time 34299.90
779 Momenta zeroed out, time 34399.90
780 Momenta zeroed out, time 34499.90
781 Momenta zeroed out, time 34599.90
782 Momenta zeroed out, time 34699.90
783 Momenta zeroed out, time 34799.90
784 Momenta zeroed out, time 34899.90
785 Velocities reset to random values, time 34999.90
786 Momenta zeroed out, time 34999.90
787 Momenta zeroed out, time 35099.90
788 Momenta zeroed out, time 35199.90
789 Momenta zeroed out, time 35299.90
790 Momenta zeroed out, time 35399.90
791 Momenta zeroed out, time 35499.90
792 Momenta zeroed out, time 35599.90
793 Momenta zeroed out, time 35699.90
794 Momenta zeroed out, time 35799.90
795 Momenta zeroed out, time 35899.90
796 Velocities reset to random values, time 35999.90
797 Momenta zeroed out, time 35999.90
798 Momenta zeroed out, time 36099.90
799 Momenta zeroed out, time 36199.90
800 Momenta zeroed out, time 36299.90
801 Momenta zeroed out, time 36399.90
802 Momenta zeroed out, time 36499.90
803 Momenta zeroed out, time 36599.90
804 Momenta zeroed out, time 36699.90
805 Momenta zeroed out, time 36799.90
806 Momenta zeroed out, time 36899.90
807 Velocities reset to random values, time 36999.90
808 Momenta zeroed out, time 36999.90
809 Momenta zeroed out, time 37099.90
810 Momenta zeroed out, time 37199.90
811 Momenta zeroed out, time 37299.90
812 Momenta zeroed out, time 37399.90
813 Momenta zeroed out, time 37499.90
814 Momenta zeroed out, time 37599.90
815 Momenta zeroed out, time 37699.90
816 Momenta zeroed out, time 37799.90
817 Momenta zeroed out, time 37899.90
818 Velocities reset to random values, time 37999.90
819 Momenta zeroed out, time 37999.90
820 Momenta zeroed out, time 38099.90
821 Momenta zeroed out, time 38199.90
822 Momenta zeroed out, time 38299.90
823 Momenta zeroed out, time 38399.90
824 Momenta zeroed out, time 38499.90
825 Momenta zeroed out, time 38599.90
826 Momenta zeroed out, time 38699.90
827 Momenta zeroed out, time 38799.90
828 Momenta zeroed out, time 38899.90
829 Velocities reset to random values, time 38999.90
830 Momenta zeroed out, time 38999.90
831 Momenta zeroed out, time 39099.90
832 Momenta zeroed out, time 39199.90
833 Momenta zeroed out, time 39299.90
834 Momenta zeroed out, time 39399.90
835 Momenta zeroed out, time 39499.90
836 Momenta zeroed out, time 39599.90
837 Momenta zeroed out, time 39699.90
838 Momenta zeroed out, time 39799.90
839 Momenta zeroed out, time 39899.90
840 Velocities reset to random values, time 39999.90
841 Momenta zeroed out, time 39999.90
842 Momenta zeroed out, time 40099.90
843 Momenta zeroed out, time 40199.90
844 Momenta zeroed out, time 40299.90
845 Momenta zeroed out, time 40399.90
846 Momenta zeroed out, time 40499.90
847 Momenta zeroed out, time 40599.90
848 Momenta zeroed out, time 40699.90
849 Momenta zeroed out, time 40799.90
850 Momenta zeroed out, time 40899.90
851 Velocities reset to random values, time 40999.90
852 Momenta zeroed out, time 40999.90
853 Momenta zeroed out, time 41099.90
854 Momenta zeroed out, time 41199.90
855 Momenta zeroed out, time 41299.90
856 Momenta zeroed out, time 41399.90
857 Momenta zeroed out, time 41499.90
858 Momenta zeroed out, time 41599.90
859 Momenta zeroed out, time 41699.90
860 Momenta zeroed out, time 41799.90
861 Momenta zeroed out, time 41899.90
862 Velocities reset to random values, time 41999.90
863 Momenta zeroed out, time 41999.90
864 Momenta zeroed out, time 42099.90
865 Momenta zeroed out, time 42199.90
866 Momenta zeroed out, time 42299.90
867 Momenta zeroed out, time 42399.90
868 Momenta zeroed out, time 42499.90
869 Momenta zeroed out, time 42599.90
870 Momenta zeroed out, time 42699.90
871 Momenta zeroed out, time 42799.90
872 Momenta zeroed out, time 42899.90
873 Velocities reset to random values, time 42999.90
874 Momenta zeroed out, time 42999.90
875 Momenta zeroed out, time 43099.90
876 Momenta zeroed out, time 43199.90
877 Momenta zeroed out, time 43299.90
878 Momenta zeroed out, time 43399.90
879 Momenta zeroed out, time 43499.90
880 Momenta zeroed out, time 43599.90
881 Momenta zeroed out, time 43699.90
882 Momenta zeroed out, time 43799.90
883 Momenta zeroed out, time 43899.90
884 Velocities reset to random values, time 43999.90
885 Momenta zeroed out, time 43999.90
886 Momenta zeroed out, time 44099.90
887 Momenta zeroed out, time 44199.90
888 Momenta zeroed out, time 44299.90
889 Momenta zeroed out, time 44399.90
890 Momenta zeroed out, time 44499.90
891 Momenta zeroed out, time 44599.90
892 Momenta zeroed out, time 44699.90
893 Momenta zeroed out, time 44799.90
894 Momenta zeroed out, time 44899.90
895 Velocities reset to random values, time 44999.90
896 Momenta zeroed out, time 44999.90
897 Momenta zeroed out, time 45099.90
898 Momenta zeroed out, time 45199.90
899 Momenta zeroed out, time 45299.90
900 Momenta zeroed out, time 45399.90
901 Momenta zeroed out, time 45499.90
902 Momenta zeroed out, time 45599.90
903 Momenta zeroed out, time 45699.90
904 Momenta zeroed out, time 45799.90
905 Momenta zeroed out, time 45899.90
906 Velocities reset to random values, time 45999.90
907 Momenta zeroed out, time 45999.90
908 Momenta zeroed out, time 46099.90
909 Momenta zeroed out, time 46199.90
910 Momenta zeroed out, time 46299.90
911 Momenta zeroed out, time 46399.90
912 Momenta zeroed out, time 46499.90
913 Momenta zeroed out, time 46599.90
914 Momenta zeroed out, time 46699.90
915 Momenta zeroed out, time 46799.90
916 Momenta zeroed out, time 46899.90
917 Velocities reset to random values, time 46999.90
918 Momenta zeroed out, time 46999.90
919 Momenta zeroed out, time 47099.90
920 Momenta zeroed out, time 47199.90
921 Momenta zeroed out, time 47299.90
922 Momenta zeroed out, time 47399.90
923 Momenta zeroed out, time 47499.90
924 Momenta zeroed out, time 47599.90
925 Momenta zeroed out, time 47699.90
926 Momenta zeroed out, time 47799.90
927 Momenta zeroed out, time 47899.90
928 Velocities reset to random values, time 47999.90
929 Momenta zeroed out, time 47999.90
930 Momenta zeroed out, time 48099.90
931 Momenta zeroed out, time 48199.90
932 Momenta zeroed out, time 48299.90
933 Momenta zeroed out, time 48399.90
934 Momenta zeroed out, time 48499.90
935 Momenta zeroed out, time 48599.90
936 Momenta zeroed out, time 48699.90
937 Momenta zeroed out, time 48799.90
938 Momenta zeroed out, time 48899.90
939 Velocities reset to random values, time 48999.90
940 Momenta zeroed out, time 48999.90
941 Momenta zeroed out, time 49099.90
942 Momenta zeroed out, time 49199.90
943 Momenta zeroed out, time 49299.90
944 Momenta zeroed out, time 49399.90
945 Momenta zeroed out, time 49499.90
946 Momenta zeroed out, time 49599.90
947 Momenta zeroed out, time 49699.90
948 Momenta zeroed out, time 49799.90
949 Momenta zeroed out, time 49899.90
950 Velocities reset to random values, time 49999.90
951 Momenta zeroed out, time 49999.90
952 Momenta zeroed out, time 50099.90
953 Momenta zeroed out, time 50199.90
954 Momenta zeroed out, time 50299.90
955 Momenta zeroed out, time 50399.90
956 Momenta zeroed out, time 50499.90
957 Momenta zeroed out, time 50599.90
958 Momenta zeroed out, time 50699.90
959 Momenta zeroed out, time 50799.90
960 Momenta zeroed out, time 50899.90
961 Velocities reset to random values, time 50999.90
962 Momenta zeroed out, time 50999.90
963 Momenta zeroed out, time 51099.90
964 Momenta zeroed out, time 51199.90
965 Momenta zeroed out, time 51299.90
966 Momenta zeroed out, time 51399.90
967 Momenta zeroed out, time 51499.90
968 Momenta zeroed out, time 51599.90
969 Momenta zeroed out, time 51699.90
970 Momenta zeroed out, time 51799.90
971 Momenta zeroed out, time 51899.90
972 acceleration/energy drift too large 10.0641645683163
973 10.7465350271843 split increased to 2 itime 519325
975 Velocities reset to random values, time 51999.90
976 Momenta zeroed out, time 51999.90
977 Momenta zeroed out, time 52099.90
978 Momenta zeroed out, time 52199.90
979 Momenta zeroed out, time 52299.90
980 Momenta zeroed out, time 52399.90
981 Momenta zeroed out, time 52499.90
982 Momenta zeroed out, time 52599.90
983 Momenta zeroed out, time 52699.90
984 Momenta zeroed out, time 52799.90
985 Momenta zeroed out, time 52899.90
986 Velocities reset to random values, time 52999.90
987 Momenta zeroed out, time 52999.90
988 acceleration/energy drift too large 11.5642375857132
989 13.2577740687717 split increased to 2 itime 530352
991 Momenta zeroed out, time 53099.90
992 Momenta zeroed out, time 53199.90
993 Momenta zeroed out, time 53299.90
994 Momenta zeroed out, time 53399.90
995 Momenta zeroed out, time 53499.90
996 Momenta zeroed out, time 53599.90
997 Momenta zeroed out, time 53699.90
998 Momenta zeroed out, time 53799.90
999 Momenta zeroed out, time 53899.90
1000 Velocities reset to random values, time 53999.90
1001 Momenta zeroed out, time 53999.90
1002 Momenta zeroed out, time 54099.90
1003 Momenta zeroed out, time 54199.90
1004 Momenta zeroed out, time 54299.90
1005 acceleration/energy drift too large 9.99117700083885
1006 11.8942865344059 split increased to 2 itime 543528
1008 Momenta zeroed out, time 54399.90
1009 Momenta zeroed out, time 54499.90
1010 Momenta zeroed out, time 54599.90
1011 Momenta zeroed out, time 54699.90
1012 Momenta zeroed out, time 54799.90
1013 Momenta zeroed out, time 54899.90
1014 Velocities reset to random values, time 54999.90
1015 Momenta zeroed out, time 54999.90
1016 Momenta zeroed out, time 55099.90
1017 Momenta zeroed out, time 55199.90
1018 Momenta zeroed out, time 55299.90
1019 Momenta zeroed out, time 55399.90
1020 Momenta zeroed out, time 55499.90
1021 Momenta zeroed out, time 55599.90
1022 Momenta zeroed out, time 55699.90
1023 Momenta zeroed out, time 55799.90
1024 Momenta zeroed out, time 55899.90
1025 Velocities reset to random values, time 55999.90
1026 Momenta zeroed out, time 55999.90
1027 Momenta zeroed out, time 56099.90
1028 Momenta zeroed out, time 56199.90
1029 Momenta zeroed out, time 56299.90
1030 Momenta zeroed out, time 56399.90
1031 Momenta zeroed out, time 56499.90
1032 Momenta zeroed out, time 56599.90
1033 Momenta zeroed out, time 56699.90
1034 Momenta zeroed out, time 56799.90
1035 Momenta zeroed out, time 56899.90
1036 Velocities reset to random values, time 56999.90
1037 Momenta zeroed out, time 56999.90
1038 Momenta zeroed out, time 57099.90
1039 Momenta zeroed out, time 57199.90
1040 Momenta zeroed out, time 57299.90
1041 Momenta zeroed out, time 57399.90
1042 Momenta zeroed out, time 57499.90
1043 Momenta zeroed out, time 57599.90
1044 Momenta zeroed out, time 57699.90
1045 Momenta zeroed out, time 57799.90
1046 Momenta zeroed out, time 57899.90
1047 Velocities reset to random values, time 57999.90
1048 Momenta zeroed out, time 57999.90
1049 Momenta zeroed out, time 58099.90
1050 acceleration/energy drift too large 13.0854810766327
1051 15.2115697513342 split increased to 2 itime 581117
1053 Momenta zeroed out, time 58199.90
1054 Momenta zeroed out, time 58299.90
1055 Momenta zeroed out, time 58399.90
1056 Momenta zeroed out, time 58499.90
1057 Momenta zeroed out, time 58599.90
1058 Momenta zeroed out, time 58699.90
1059 Momenta zeroed out, time 58799.90
1060 Momenta zeroed out, time 58899.90
1061 Velocities reset to random values, time 58999.90
1062 Momenta zeroed out, time 58999.90
1063 Momenta zeroed out, time 59099.90
1064 Momenta zeroed out, time 59199.90
1065 Momenta zeroed out, time 59299.90
1066 Momenta zeroed out, time 59399.90
1067 Momenta zeroed out, time 59499.90
1068 Momenta zeroed out, time 59599.90
1069 Momenta zeroed out, time 59699.90
1070 Momenta zeroed out, time 59799.90
1071 Momenta zeroed out, time 59899.90
1072 Velocities reset to random values, time 59999.90
1073 Momenta zeroed out, time 59999.90
1074 Momenta zeroed out, time 60099.90
1075 Momenta zeroed out, time 60199.90
1076 Momenta zeroed out, time 60299.90
1077 Momenta zeroed out, time 60399.90
1078 Momenta zeroed out, time 60499.90
1079 Momenta zeroed out, time 60599.90
1080 Momenta zeroed out, time 60699.90
1081 Momenta zeroed out, time 60799.90
1082 Momenta zeroed out, time 60899.90
1083 Velocities reset to random values, time 60999.90
1084 Momenta zeroed out, time 60999.90
1085 Momenta zeroed out, time 61099.90
1086 Momenta zeroed out, time 61199.90
1087 Momenta zeroed out, time 61299.90
1088 Momenta zeroed out, time 61399.90
1089 Momenta zeroed out, time 61499.90
1090 Momenta zeroed out, time 61599.90
1091 Momenta zeroed out, time 61699.90
1092 Momenta zeroed out, time 61799.90
1093 Momenta zeroed out, time 61899.90
1094 Velocities reset to random values, time 61999.90
1095 Momenta zeroed out, time 61999.90
1096 Momenta zeroed out, time 62099.90
1097 Momenta zeroed out, time 62199.90
1098 Momenta zeroed out, time 62299.90
1099 Momenta zeroed out, time 62399.90
1100 Momenta zeroed out, time 62499.90
1101 Momenta zeroed out, time 62599.90
1102 Momenta zeroed out, time 62699.90
1103 Momenta zeroed out, time 62799.90
1104 Momenta zeroed out, time 62899.90
1105 Velocities reset to random values, time 62999.90
1106 Momenta zeroed out, time 62999.90
1107 Momenta zeroed out, time 63099.90
1108 Momenta zeroed out, time 63199.90
1109 Momenta zeroed out, time 63299.90
1110 Momenta zeroed out, time 63399.90
1111 Momenta zeroed out, time 63499.90
1112 Momenta zeroed out, time 63599.90
1113 Momenta zeroed out, time 63699.90
1114 Momenta zeroed out, time 63799.90
1115 Momenta zeroed out, time 63899.90
1116 Velocities reset to random values, time 63999.90
1117 Momenta zeroed out, time 63999.90
1118 Momenta zeroed out, time 64099.90
1119 Momenta zeroed out, time 64199.90
1120 Momenta zeroed out, time 64299.90
1121 Momenta zeroed out, time 64399.90
1122 Momenta zeroed out, time 64499.90
1123 Momenta zeroed out, time 64599.90
1124 Momenta zeroed out, time 64699.90
1125 Momenta zeroed out, time 64799.90
1126 Momenta zeroed out, time 64899.90
1127 Velocities reset to random values, time 64999.90
1128 Momenta zeroed out, time 64999.90
1129 Momenta zeroed out, time 65099.90
1130 Momenta zeroed out, time 65199.90
1131 Momenta zeroed out, time 65299.90
1132 Momenta zeroed out, time 65399.90
1133 Momenta zeroed out, time 65499.90
1134 Momenta zeroed out, time 65599.90
1135 Momenta zeroed out, time 65699.90
1136 Momenta zeroed out, time 65799.90
1137 Momenta zeroed out, time 65899.90
1138 Velocities reset to random values, time 65999.90
1139 Momenta zeroed out, time 65999.90
1140 Momenta zeroed out, time 66099.90
1141 Momenta zeroed out, time 66199.90
1142 Momenta zeroed out, time 66299.90
1143 Momenta zeroed out, time 66399.90
1144 Momenta zeroed out, time 66499.90
1145 Momenta zeroed out, time 66599.90
1146 Momenta zeroed out, time 66699.90
1147 Momenta zeroed out, time 66799.90
1148 Momenta zeroed out, time 66899.90
1149 Velocities reset to random values, time 66999.90
1150 Momenta zeroed out, time 66999.90
1151 Momenta zeroed out, time 67099.90
1152 Momenta zeroed out, time 67199.90
1153 acceleration/energy drift too large 17.1172681291925
1154 26.2455222479882 split increased to 2 itime 672449
1156 Momenta zeroed out, time 67299.90
1157 Momenta zeroed out, time 67399.90
1158 Momenta zeroed out, time 67499.90
1159 Momenta zeroed out, time 67599.90
1160 Momenta zeroed out, time 67699.90
1161 Momenta zeroed out, time 67799.90
1162 Momenta zeroed out, time 67899.90
1163 Velocities reset to random values, time 67999.90
1164 Momenta zeroed out, time 67999.90
1165 Momenta zeroed out, time 68099.90
1166 Momenta zeroed out, time 68199.90
1167 Momenta zeroed out, time 68299.90
1168 Momenta zeroed out, time 68399.90
1169 Momenta zeroed out, time 68499.90
1170 Momenta zeroed out, time 68599.90
1171 Momenta zeroed out, time 68699.90
1172 Momenta zeroed out, time 68799.90
1173 Momenta zeroed out, time 68899.90
1174 Velocities reset to random values, time 68999.90
1175 Momenta zeroed out, time 68999.90
1176 Momenta zeroed out, time 69099.90
1177 Momenta zeroed out, time 69199.90
1178 Momenta zeroed out, time 69299.90
1179 Momenta zeroed out, time 69399.90
1180 Momenta zeroed out, time 69499.90
1181 Momenta zeroed out, time 69599.90
1182 Momenta zeroed out, time 69699.90
1183 Momenta zeroed out, time 69799.90
1184 Momenta zeroed out, time 69899.90
1185 Velocities reset to random values, time 69999.90
1186 Momenta zeroed out, time 69999.90
1187 Momenta zeroed out, time 70099.90
1188 Momenta zeroed out, time 70199.90
1189 Momenta zeroed out, time 70299.90
1190 Momenta zeroed out, time 70399.90
1191 Momenta zeroed out, time 70499.90
1192 Momenta zeroed out, time 70599.90
1193 acceleration/energy drift too large 13.2060088322498
1194 18.2491694973482 split increased to 2 itime 706692
1196 Momenta zeroed out, time 70699.90
1197 Momenta zeroed out, time 70799.90
1198 Momenta zeroed out, time 70899.90
1199 Velocities reset to random values, time 70999.90
1200 Momenta zeroed out, time 70999.90
1201 Momenta zeroed out, time 71099.90
1202 Momenta zeroed out, time 71199.90
1203 Momenta zeroed out, time 71299.90
1204 Momenta zeroed out, time 71399.90
1205 Momenta zeroed out, time 71499.90
1206 Momenta zeroed out, time 71599.90
1207 Momenta zeroed out, time 71699.90
1208 Momenta zeroed out, time 71799.90
1209 Momenta zeroed out, time 71899.90
1210 Velocities reset to random values, time 71999.90
1211 Momenta zeroed out, time 71999.90
1212 Momenta zeroed out, time 72099.90
1213 Momenta zeroed out, time 72199.90
1214 Momenta zeroed out, time 72299.90
1215 Momenta zeroed out, time 72399.90
1216 Momenta zeroed out, time 72499.90
1217 Momenta zeroed out, time 72599.90
1218 Momenta zeroed out, time 72699.90
1219 Momenta zeroed out, time 72799.90
1220 Momenta zeroed out, time 72899.90
1221 Velocities reset to random values, time 72999.90
1222 Momenta zeroed out, time 72999.90
1223 Momenta zeroed out, time 73099.90
1224 Momenta zeroed out, time 73199.90
1225 Momenta zeroed out, time 73299.90
1226 Momenta zeroed out, time 73399.90
1227 Momenta zeroed out, time 73499.90
1228 Momenta zeroed out, time 73599.90
1229 Momenta zeroed out, time 73699.90
1230 Momenta zeroed out, time 73799.90
1231 Momenta zeroed out, time 73899.90
1232 Velocities reset to random values, time 73999.90
1233 Momenta zeroed out, time 73999.90
1234 Momenta zeroed out, time 74099.90
1235 Momenta zeroed out, time 74199.90
1236 Momenta zeroed out, time 74299.90
1237 Momenta zeroed out, time 74399.90
1238 Momenta zeroed out, time 74499.90
1239 Momenta zeroed out, time 74599.90
1240 Momenta zeroed out, time 74699.90
1241 Momenta zeroed out, time 74799.90
1242 Momenta zeroed out, time 74899.90
1243 Velocities reset to random values, time 74999.90
1244 Momenta zeroed out, time 74999.90
1245 Momenta zeroed out, time 75099.90
1246 Momenta zeroed out, time 75199.90
1247 Momenta zeroed out, time 75299.90
1248 Momenta zeroed out, time 75399.90
1249 Momenta zeroed out, time 75499.90
1250 Momenta zeroed out, time 75599.90
1251 Momenta zeroed out, time 75699.90
1252 Momenta zeroed out, time 75799.90
1253 Momenta zeroed out, time 75899.90
1254 Velocities reset to random values, time 75999.90
1255 Momenta zeroed out, time 75999.90
1256 Momenta zeroed out, time 76099.90
1257 Momenta zeroed out, time 76199.90
1258 Momenta zeroed out, time 76299.90
1259 Momenta zeroed out, time 76399.90
1260 Momenta zeroed out, time 76499.90
1261 Momenta zeroed out, time 76599.90
1262 Momenta zeroed out, time 76699.90
1263 Momenta zeroed out, time 76799.90
1264 Momenta zeroed out, time 76899.90
1265 Velocities reset to random values, time 76999.90
1266 Momenta zeroed out, time 76999.90
1267 Momenta zeroed out, time 77099.90
1268 Momenta zeroed out, time 77199.90
1269 Momenta zeroed out, time 77299.90
1270 Momenta zeroed out, time 77399.90
1271 Momenta zeroed out, time 77499.90
1272 Momenta zeroed out, time 77599.90
1273 Momenta zeroed out, time 77699.90
1274 Momenta zeroed out, time 77799.90
1275 Momenta zeroed out, time 77899.90
1276 Velocities reset to random values, time 77999.90
1277 Momenta zeroed out, time 77999.90
1278 Momenta zeroed out, time 78099.90
1279 Momenta zeroed out, time 78199.90
1280 Momenta zeroed out, time 78299.90
1281 Momenta zeroed out, time 78399.90
1282 Momenta zeroed out, time 78499.90
1283 Momenta zeroed out, time 78599.90
1284 Momenta zeroed out, time 78699.90
1285 Momenta zeroed out, time 78799.90
1286 Momenta zeroed out, time 78899.90
1287 Velocities reset to random values, time 78999.90
1288 Momenta zeroed out, time 78999.90
1289 Momenta zeroed out, time 79099.90
1290 Momenta zeroed out, time 79199.90
1291 Momenta zeroed out, time 79299.90
1292 Momenta zeroed out, time 79399.90
1293 Momenta zeroed out, time 79499.90
1294 Momenta zeroed out, time 79599.90
1295 Momenta zeroed out, time 79699.90
1296 Momenta zeroed out, time 79799.90
1297 Momenta zeroed out, time 79899.90
1298 Velocities reset to random values, time 79999.90
1299 Momenta zeroed out, time 79999.90
1300 Momenta zeroed out, time 80099.90
1301 Momenta zeroed out, time 80199.90
1302 Momenta zeroed out, time 80299.90
1303 Momenta zeroed out, time 80399.90
1304 Momenta zeroed out, time 80499.90
1305 Momenta zeroed out, time 80599.90
1306 Momenta zeroed out, time 80699.90
1307 Momenta zeroed out, time 80799.90
1308 Momenta zeroed out, time 80899.90
1309 Velocities reset to random values, time 80999.90
1310 Momenta zeroed out, time 80999.90
1311 Momenta zeroed out, time 81099.90
1312 Momenta zeroed out, time 81199.90
1313 Momenta zeroed out, time 81299.90
1314 Momenta zeroed out, time 81399.90
1315 Momenta zeroed out, time 81499.90
1316 Momenta zeroed out, time 81599.90
1317 Momenta zeroed out, time 81699.90
1318 acceleration/energy drift too large 11.7551032562485
1319 11.7426028868787 split increased to 2 itime 817834
1321 Momenta zeroed out, time 81799.90
1322 Momenta zeroed out, time 81899.90
1323 Velocities reset to random values, time 81999.90
1324 Momenta zeroed out, time 81999.90
1325 Momenta zeroed out, time 82099.90
1326 Momenta zeroed out, time 82199.90
1327 Momenta zeroed out, time 82299.90
1328 Momenta zeroed out, time 82399.90
1329 Momenta zeroed out, time 82499.90
1330 Momenta zeroed out, time 82599.90
1331 Momenta zeroed out, time 82699.90
1332 Momenta zeroed out, time 82799.90
1333 Momenta zeroed out, time 82899.90
1334 Velocities reset to random values, time 82999.90
1335 Momenta zeroed out, time 82999.90
1336 Momenta zeroed out, time 83099.90
1337 Momenta zeroed out, time 83199.90
1338 Momenta zeroed out, time 83299.90
1339 Momenta zeroed out, time 83399.90
1340 Momenta zeroed out, time 83499.90
1341 Momenta zeroed out, time 83599.90
1342 Momenta zeroed out, time 83699.90
1343 Momenta zeroed out, time 83799.90
1344 Momenta zeroed out, time 83899.90
1345 Velocities reset to random values, time 83999.90
1346 Momenta zeroed out, time 83999.90
1347 Momenta zeroed out, time 84099.90
1348 Momenta zeroed out, time 84199.90
1349 Momenta zeroed out, time 84299.90
1350 Momenta zeroed out, time 84399.90
1351 Momenta zeroed out, time 84499.90
1352 Momenta zeroed out, time 84599.90
1353 Momenta zeroed out, time 84699.90
1354 Momenta zeroed out, time 84799.90
1355 Momenta zeroed out, time 84899.90
1356 Velocities reset to random values, time 84999.90
1357 Momenta zeroed out, time 84999.90
1358 Momenta zeroed out, time 85099.90
1359 Momenta zeroed out, time 85199.90
1360 Momenta zeroed out, time 85299.90
1361 Momenta zeroed out, time 85399.90
1362 Momenta zeroed out, time 85499.90
1363 Momenta zeroed out, time 85599.90
1364 Momenta zeroed out, time 85699.90
1365 Momenta zeroed out, time 85799.90
1366 Momenta zeroed out, time 85899.90
1367 Velocities reset to random values, time 85999.90
1368 Momenta zeroed out, time 85999.90
1369 Momenta zeroed out, time 86099.90
1370 Momenta zeroed out, time 86199.90
1371 Momenta zeroed out, time 86299.90
1372 Momenta zeroed out, time 86399.90
1373 Momenta zeroed out, time 86499.90
1374 acceleration/energy drift too large 9.61295110637414
1375 11.1715333531742 split increased to 2 itime 865833
1377 Momenta zeroed out, time 86599.90
1378 Momenta zeroed out, time 86699.90
1379 Momenta zeroed out, time 86799.90
1380 Momenta zeroed out, time 86899.90
1381 Velocities reset to random values, time 86999.90
1382 Momenta zeroed out, time 86999.90
1383 Momenta zeroed out, time 87099.90
1384 Momenta zeroed out, time 87199.90
1385 Momenta zeroed out, time 87299.90
1386 Momenta zeroed out, time 87399.90
1387 Momenta zeroed out, time 87499.90
1388 Momenta zeroed out, time 87599.90
1389 Momenta zeroed out, time 87699.90
1390 Momenta zeroed out, time 87799.90
1391 Momenta zeroed out, time 87899.90
1392 Velocities reset to random values, time 87999.90
1393 Momenta zeroed out, time 87999.90
1394 Momenta zeroed out, time 88099.90
1395 Momenta zeroed out, time 88199.90
1396 Momenta zeroed out, time 88299.90
1397 Momenta zeroed out, time 88399.90
1398 Momenta zeroed out, time 88499.90
1399 Momenta zeroed out, time 88599.90
1400 Momenta zeroed out, time 88699.90
1401 Momenta zeroed out, time 88799.90
1402 Momenta zeroed out, time 88899.90
1403 Velocities reset to random values, time 88999.90
1404 Momenta zeroed out, time 88999.90
1405 Momenta zeroed out, time 89099.90
1406 Momenta zeroed out, time 89199.90
1407 Momenta zeroed out, time 89299.90
1408 Momenta zeroed out, time 89399.90
1409 Momenta zeroed out, time 89499.90
1410 Momenta zeroed out, time 89599.90
1411 Momenta zeroed out, time 89699.90
1412 Momenta zeroed out, time 89799.90
1413 Momenta zeroed out, time 89899.90
1414 Velocities reset to random values, time 89999.90
1415 Momenta zeroed out, time 89999.90
1416 Momenta zeroed out, time 90099.90
1417 Momenta zeroed out, time 90199.90
1418 Momenta zeroed out, time 90299.90
1419 Momenta zeroed out, time 90399.90
1420 Momenta zeroed out, time 90499.90
1421 Momenta zeroed out, time 90599.90
1422 Momenta zeroed out, time 90699.90
1423 Momenta zeroed out, time 90799.90
1424 Momenta zeroed out, time 90899.90
1425 Velocities reset to random values, time 90999.90
1426 Momenta zeroed out, time 90999.90
1427 Momenta zeroed out, time 91099.90
1428 Momenta zeroed out, time 91199.90
1429 Momenta zeroed out, time 91299.90
1430 Momenta zeroed out, time 91399.90
1431 Momenta zeroed out, time 91499.90
1432 Momenta zeroed out, time 91599.90
1433 Momenta zeroed out, time 91699.90
1434 Momenta zeroed out, time 91799.90
1435 Momenta zeroed out, time 91899.90
1436 Velocities reset to random values, time 91999.90
1437 Momenta zeroed out, time 91999.90
1438 Momenta zeroed out, time 92099.90
1439 Momenta zeroed out, time 92199.90
1440 Momenta zeroed out, time 92299.90
1441 Momenta zeroed out, time 92399.90
1442 Momenta zeroed out, time 92499.90
1443 Momenta zeroed out, time 92599.90
1444 Momenta zeroed out, time 92699.90
1445 Momenta zeroed out, time 92799.90
1446 Momenta zeroed out, time 92899.90
1447 Velocities reset to random values, time 92999.90
1448 Momenta zeroed out, time 92999.90
1449 Momenta zeroed out, time 93099.90
1450 Momenta zeroed out, time 93199.90
1451 Momenta zeroed out, time 93299.90
1452 Momenta zeroed out, time 93399.90
1453 Momenta zeroed out, time 93499.90
1454 Momenta zeroed out, time 93599.90
1455 acceleration/energy drift too large 13.9349438871224
1456 21.3874071081274 split increased to 2 itime 936777
1458 Momenta zeroed out, time 93699.90
1459 Momenta zeroed out, time 93799.90
1460 Momenta zeroed out, time 93899.90
1461 Velocities reset to random values, time 93999.90
1462 Momenta zeroed out, time 93999.90
1463 Momenta zeroed out, time 94099.90
1464 Momenta zeroed out, time 94199.90
1465 Momenta zeroed out, time 94299.90
1466 Momenta zeroed out, time 94399.90
1467 Momenta zeroed out, time 94499.90
1468 Momenta zeroed out, time 94599.90
1469 Momenta zeroed out, time 94699.90
1470 Momenta zeroed out, time 94799.90
1471 Momenta zeroed out, time 94899.90
1472 Velocities reset to random values, time 94999.90
1473 Momenta zeroed out, time 94999.90
1474 Momenta zeroed out, time 95099.90
1475 Momenta zeroed out, time 95199.90
1476 Momenta zeroed out, time 95299.90
1477 Momenta zeroed out, time 95399.90
1478 Momenta zeroed out, time 95499.90
1479 Momenta zeroed out, time 95599.90
1480 Momenta zeroed out, time 95699.90
1481 Momenta zeroed out, time 95799.90
1482 Momenta zeroed out, time 95899.90
1483 Velocities reset to random values, time 95999.90
1484 Momenta zeroed out, time 95999.90
1485 Momenta zeroed out, time 96099.90
1486 Momenta zeroed out, time 96199.90
1487 Momenta zeroed out, time 96299.90
1488 Momenta zeroed out, time 96399.90
1489 Momenta zeroed out, time 96499.90
1490 Momenta zeroed out, time 96599.90
1491 Momenta zeroed out, time 96699.90
1492 Momenta zeroed out, time 96799.90
1493 Momenta zeroed out, time 96899.90
1494 Velocities reset to random values, time 96999.90
1495 Momenta zeroed out, time 96999.90
1496 Momenta zeroed out, time 97099.90
1497 Momenta zeroed out, time 97199.90
1498 Momenta zeroed out, time 97299.90
1499 Momenta zeroed out, time 97399.90
1500 Momenta zeroed out, time 97499.90
1501 Momenta zeroed out, time 97599.90
1502 Momenta zeroed out, time 97699.90
1503 Momenta zeroed out, time 97799.90
1504 Momenta zeroed out, time 97899.90
1505 Velocities reset to random values, time 97999.90
1506 Momenta zeroed out, time 97999.90
1507 Momenta zeroed out, time 98099.90
1508 Momenta zeroed out, time 98199.90
1509 Momenta zeroed out, time 98299.90
1510 Momenta zeroed out, time 98399.90
1511 Momenta zeroed out, time 98499.90
1512 Momenta zeroed out, time 98599.90
1513 Momenta zeroed out, time 98699.90
1514 Momenta zeroed out, time 98799.90
1515 Momenta zeroed out, time 98899.90
1516 Velocities reset to random values, time 98999.90
1517 Momenta zeroed out, time 98999.90
1518 Momenta zeroed out, time 99099.90
1519 Momenta zeroed out, time 99199.90
1520 Momenta zeroed out, time 99299.90
1521 Momenta zeroed out, time 99399.90
1522 Momenta zeroed out, time 99499.90
1523 Momenta zeroed out, time 99599.90
1524 Momenta zeroed out, time 99699.90
1525 Momenta zeroed out, time 99799.90
1526 Momenta zeroed out, time 99899.90
1527 Velocities reset to random values, time 99999.90
1528 Momenta zeroed out, time 99999.90
1531 =================================== Timing ===================================
1533 MD calculations setup: 3.90625E-03
1534 Energy & gradient evaluation: 3.04379E+02
1535 Stochastic MD setup: 0.00000E+00
1536 Stochastic MD step setup: 0.00000E+00
1537 MD steps: 3.23145E+02
1540 ============================ End of MD calculation ===========================
1541 CG processor 0 is finishing work.
1542 Total wall clock time 334.921875000000 sec