1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1L2Y_MREMD.inp
5 Output file : 1L2Y_MREMD.out_GB000
7 Sidechain potential file :
8 /users/pk376/unres-git/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-1
10 SCp potential file : /users/pk376/unres-git/unres/PARAM/scp.parm
11 Electrostatic potential file :
12 /users/pk376/unres-git/unres/PARAM/electr_631Gdp.parm
13 Cumulant coefficient file :
14 /users/pk376/unres-git/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
15 Torsional parameter file :
16 /users/pk376/unres-git/unres/PARAM/torsion_631Gdp.parm
17 Double torsional parameter file :
18 /users/pk376/unres-git/unres/PARAM/torsion_double_631Gdp.parm
19 SCCOR parameter file : /users/pk376/unres-git/unres/PARAM/sccor_pdb_shelly.dat
20 Bond & inertia constant file : /users/pk376/unres-git/unres/PARAM/bond.parm
21 Bending parameter file :
22 /users/pk376/unres-git/unres/PARAM/thetaml.5parm
23 Rotamer parameter file :
24 /users/pk376/unres-git/unres/PARAM/scgauss.parm
26 /users/pk376/unres-git/unres/PARAM/patterns.cart
27 --------------------------------------------------------------------------------
28 ********************************************************************************
29 United-residue force field calculation - parallel job.
30 ********************************************************************************
31 ### LAST MODIFIED 03/28/12 23:29 by czarek
32 ++++ Compile info ++++
34 Compiled Wed Nov 20 08:38:19 EST 2013
35 Compiled by pk376@matrix.chem.cornell.edu
37 OS release: Linux-2.6.34.9-69.fc13.x86_64
38 Fortran Compiler: /opt/intel/Compiler/11.1/046/bin
41 CPPFLAGS = PROCOR -DUNRES -DISNAN -DSPLITELE -DLAN
42 G0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DLINUX
44 ++++ End of compile info ++++
46 Potential is GB , exponents are 6 12
48 Disulfide bridge parameters:
49 S-S bridge energy: -5.50
50 d0cm: 3.78 akcm: 15.10
51 akth: 11.00 akct: 12.00
52 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
53 MPI: node= 0 iseed(4)= 0 0 -46
55 ran_num 6.422640197456531E-013
61 Time limit (min): 960.0
63 Library routine used to diagonalize matrices.
65 =========================== Parameters of the MD run ===========================
68 positions: angstrom, time: 48.9 fs
69 velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2
70 energy: kcal/mol, temperature: K
72 Number of time steps: 1000000
73 Initial time step of numerical integration: 0.20000 natural units
75 A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps.
76 Short-range force cutoff 2.00 lambda 0.30
77 Maximum acceleration threshold to reduce the time step/increase split number: 10.00000
78 Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000
79 Maximum velocity threshold to reduce velocities: 20.00000
80 Frequency of property output: 10000
81 Frequency of coordinate output: 10000
82 Berendsen bath calculation
83 Temperature: 300.00000
84 Coupling constant (tau): 1.00000
85 Momenta will be reset at zero every 1000 steps
86 Velocities will be reset at random every 10000 steps
88 ============================== End of MD run setup =============================
96 tlist 250.000000000000 260.000000000000 270.000000000000
97 280.000000000000 290.000000000000 300.000000000000
98 310.000000000000 320.000000000000 330.000000000000
99 340.000000000000 350.000000000000 360.000000000000
100 370.000000000000 380.000000000000 390.000000000000
105 Total number of replicas 32
107 ============================== End of REMD run setup =============================
110 Energy-term weights (unscaled):
112 WSCC= 1.352790 (SC-SC)
113 WSCP= 1.593040 (SC-p)
114 WELEC= 0.715340 (p-p electr)
115 WVDWPP= 0.113710 (p-p VDW)
116 WBOND= 1.000000 (stretching)
117 WANG= 1.138730 (bending)
118 WSCLOC= 0.162580 (SC local)
119 WTOR= 1.985990 (torsional)
120 WTORD= 1.570690 (double torsional)
121 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
122 WEL_LOC= 0.160360 (multi-body 3-rd order)
123 WCORR4= 0.428870 (multi-body 4th order)
124 WCORR5= 0.000000 (multi-body 5th order)
125 WCORR6= 0.000000 (multi-body 6th order)
126 WSCCOR= 0.000000 (back-scloc correlation)
127 WTURN3= 1.687220 (turns, 3rd order)
128 WTURN4= 0.662300 (turns, 4th order)
129 WTURN6= 0.000000 (turns, 6th order)
131 Hydrogen-bonding correlation between contact pairs of peptide groups
133 Scaling factor of 1,4 SC-p interactions: 0.400
134 General scaling factor of SC-p interactions: 1.000
136 Energy-term weights (scaled):
138 WSCC= 1.352790 (SC-SC)
139 WSCP= 1.593040 (SC-p)
140 WELEC= 0.715340 (p-p electr)
141 WVDWPP= 0.113710 (p-p VDW)
142 WBOND= 1.000000 (stretching)
143 WANG= 1.138730 (bending)
144 WSCLOC= 0.162580 (SC local)
145 WTOR= 1.985990 (torsional)
146 WTORD= 1.570690 (double torsional)
147 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
148 WEL_LOC= 0.160360 (multi-body 3-rd order)
149 WCORR4= 0.428870 (multi-body 4th order)
150 WCORR5= 0.000000 (multi-body 5th order)
151 WCORR6= 0.000000 (multi-body 6th order)
152 WSCCOR= 0.000000 (back-scloc correlatkion)
153 WTURN3= 1.687220 (turns, 3rd order)
154 WTURN4= 0.662300 (turns, 4th order)
155 WTURN6= 0.000000 (turns, 6th order)
156 Reference temperature for weights calculation: 300.000000000000
157 Parameters of the SS-bond potential:
158 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
159 11.0000000000000 AKCT 12.0000000000000
160 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
162 EBR -5.50000000000000 SS_DEPTH -7.39571661678271
163 HT 0.000000000000000E+000
164 PDB data will be read from file ../../1L2Y.pdb
166 Backbone and SC coordinates as read from the PDB
167 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051
168 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437
169 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850
170 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
171 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074
172 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853
173 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
174 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799
175 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146
176 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676
177 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593
178 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723
179 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058
180 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675
181 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546
182 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870
183 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986
184 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688
185 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856
186 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430
187 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488
188 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754
189 nsup= 20 nstart_sup= 2
213 Boundaries in phi angle sampling:
237 nsup= 20 nstart_sup= 2 nstart_seq= 2
238 NZ_START= 2 NZ_END= 21
240 Contact order: 0.308441558441558
241 Shifting contacts: 2 2
256 Extended chain initial geometry.
258 Geometry of the virtual chain.
259 Res d Theta Gamma Dsc Alpha Beta
260 D 1 0.000 0.000 0.000 0.000 0.000 0.000
261 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
262 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
263 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
264 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
265 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
266 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
267 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
268 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
269 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
270 GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000
271 GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000
272 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
273 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
274 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
275 GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000
276 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
277 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
278 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
279 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
280 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
281 D 22 3.800 90.000 180.000 0.000 0.000 0.000
284 ********************************************************************************
285 Processor 0: end reading molecular data.
286 ********************************************************************************
289 Replica exchange molecular dynamics (REMD) calculation.
291 ********************************************************************************
295 MREMD 8 time before 2.343750000000000E-002
297 i2rep 1 1 2 2 3 3 4 4
298 i2set 1 1 1 1 1 1 1 1
299 i,j,il,il1,i_index(i,j,il,il1)
317 REMD Temperature: 250.00000
318 ====================MD calculation start====================
319 Initial velocities randomly generated
321 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000
322 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
323 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619
324 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528
325 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991
326 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426
327 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072
328 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136
329 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398
330 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194
331 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819
332 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000
333 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000
334 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181
335 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927
336 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988
337 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000
338 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353
339 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480
340 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718
341 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591
342 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044
343 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
344 Calling the zero-angular momentum subroutine
345 vcm right after adjustment:
346 2.082625259986501E-017 5.819099991138752E-018 -2.000953681163500E-017
349 alpha-carbon coordinates centroid coordinates
351 D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
352 ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044
353 LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795
354 TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147
355 ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530
356 GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291
357 TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994
358 LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795
359 LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786
360 ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078
361 GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000
362 GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000
363 PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456
364 SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587
365 SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587
366 GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000
367 ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767
368 PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456
369 PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456
370 PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456
371 SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587
372 D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000
374 Geometry of the virtual chain.
375 Res d Theta Gamma Dsc Alpha Beta
376 D 1 0.000 0.000 0.000 0.000 0.000 0.000
377 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
378 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
379 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
380 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
381 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
382 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
383 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
384 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
385 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
386 GLY 11 3.800 90.000 180.000 0.000 0.000 180.000
387 GLY 12 3.800 90.000 180.000 0.000 0.000 180.000
388 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
389 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
390 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
391 GLY 16 3.800 90.000 180.000 0.000 0.000 180.000
392 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
393 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
394 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
395 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
396 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
397 D 22 3.800 90.000 180.000 0.000 0.000 180.000
398 Potential energy and its components
400 Virtual-chain energies:
402 EVDW= -1.854624E+01 WEIGHT= 1.352790E+00 (SC-SC)
403 EVDW2= 2.387106E+01 WEIGHT= 1.593040E+00 (SC-p)
404 EES= -7.520330E+00 WEIGHT= 8.010569E-01 (p-p)
405 EVDWPP= -2.624923E+01 WEIGHT= 1.137100E-01 (p-p VDW)
406 ESTR= 8.665144E-27 WEIGHT= 1.000000E+00 (stretching)
407 EBE= 1.082023E+00 WEIGHT= 1.138730E+00 (bending)
408 ESC= 9.168846E+01 WEIGHT= 1.625800E-01 (SC local)
409 ETORS= 2.664535E-15 WEIGHT= 2.223965E+00 (torsional)
410 ETORSD= -2.547586E+00 WEIGHT= 1.930120E+00 (double torsional)
411 EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
412 ECORR4= -4.501075E+00 WEIGHT= 5.672548E-01 (multi-body)
413 ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
414 ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
415 EELLO= 2.197932E+01 WEIGHT= 1.970561E-01 (electrostatic-local)
416 ETURN3= -1.258124E+00 WEIGHT= 2.073316E+00 (turns, 3rd order)
417 ETURN4= 9.498513E+00 WEIGHT= 8.760064E-01 (turns, 4th order)
418 ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order)
419 ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+00 (backbone-rotamer corr)
420 EDIHC= 0.000000E+00 (dihedral angle constraints)
421 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
422 UCONST= 0.000000E+00 (Constraint energy)
423 ETOT= 2.264125E+01 (total)
426 Kinetic energy 2.63515E+01
427 potential energy 2.26412E+01
428 total energy 4.89928E+01
430 maximum acceleration 9.59318E-01
432 Setup time 3.515625000000000E-002
433 acceleration/energy drift too large 5.52096223627373
434 30.2576481198290 split increased to 2 itime 776
436 acceleration/energy drift too large 6.12996191669062
437 32.7489836221582 split increased to 2 itime 1557
439 acceleration/energy drift too large 1.61312447719228
440 12.8203730755910 split increased to 2 itime 1558
442 acceleration/energy drift too large 4.83988204146452
443 26.1575411467794 split increased to 2 itime 1882
445 acceleration/energy drift too large 5.31757823843249
446 12.4132005220493 split increased to 2 itime 2744
448 acceleration/energy drift too large 7.48441836177942
449 25.8427082755808 split increased to 2 itime 2746
451 acceleration/energy drift too large 5.35377496364137
452 20.9663754072443 split increased to 2 itime 3003
454 acceleration/energy drift too large 5.50794024693835
455 25.0973051653464 split increased to 2 itime 3683
457 acceleration/energy drift too large 3.93695275049900
458 14.1563168146069 split increased to 2 itime 4070
460 acceleration/energy drift too large 3.16855002137921
461 10.4425934720914 split increased to 2 itime 4336
463 acceleration/energy drift too large 3.76534924891489
464 12.4403582429723 split increased to 2 itime 4387
466 acceleration/energy drift too large 7.02374296836291
467 22.3132100132628 split increased to 2 itime 4920
469 acceleration/energy drift too large 5.35765520601897
470 17.1331535005298 split increased to 2 itime 6240
472 acceleration/energy drift too large 5.53265707247039
473 13.2880826398223 split increased to 2 itime 6938
475 acceleration/energy drift too large 1.84195209388677
476 11.3077078270368 split increased to 2 itime 7633
478 acceleration/energy drift too large 11.2547094213224
479 43.6487677599973 split increased to 2 itime 7655
481 acceleration/energy drift too large 2.43312411510038
482 11.0394351026467 split increased to 2 itime 7656
484 acceleration/energy drift too large 4.81803111291750
485 21.0032130702992 split increased to 2 itime 8920
487 acceleration/energy drift too large 4.07939616361409
488 10.0790452176611 split increased to 2 itime 9380
490 Velocities reset to random values, time 1999.80
491 acceleration/energy drift too large 6.66418420870744
492 21.5938845286491 split increased to 2 itime 10016
494 acceleration/energy drift too large 3.68095200707226
495 15.5586218340265 split increased to 2 itime 10666
497 acceleration/energy drift too large 5.90599793572996
498 13.0354665280818 split increased to 2 itime 11486
500 acceleration/energy drift too large 10.9724591435648
501 74.4265540758012 split increased to 2 itime 14539
503 acceleration/energy drift too large 2.71641283601661
504 12.1179379049655 split increased to 2 itime 14939
506 Velocities reset to random values, time 3999.80
507 acceleration/energy drift too large 10.3473093872846
508 34.5543008831488 split increased to 2 itime 21143
510 acceleration/energy drift too large 4.68050809807107
511 14.9223730931786 split increased to 2 itime 22069
513 acceleration/energy drift too large 2.18059890033971
514 10.4944818570833 split increased to 2 itime 24403
516 acceleration/energy drift too large 4.67257083293288
517 13.5113109246212 split increased to 2 itime 26612
519 acceleration/energy drift too large 3.99957559021391
520 11.1625010410242 split increased to 2 itime 27854
522 acceleration/energy drift too large 2.91621212795126
523 10.0823093572567 split increased to 2 itime 28931
525 Velocities reset to random values, time 5999.80
526 acceleration/energy drift too large 4.42898215413087
527 13.4608010060474 split increased to 2 itime 30695
529 acceleration/energy drift too large 6.94379103724230
530 12.6426713865156 split increased to 2 itime 31253
532 acceleration/energy drift too large 4.62747477734365
533 11.5083593947958 split increased to 2 itime 34085
535 acceleration/energy drift too large 4.68897141839130
536 13.8326552337759 split increased to 2 itime 35096
538 acceleration/energy drift too large 5.97103225143252
539 16.8958878466461 split increased to 2 itime 36427
541 acceleration/energy drift too large 2.83361041343637
542 10.1870138704729 split increased to 2 itime 38962
544 acceleration/energy drift too large 5.43761141917189
545 28.6215916436732 split increased to 2 itime 39573
547 Velocities reset to random values, time 7999.80
548 acceleration/energy drift too large 6.71618202835124
549 21.8484426773590 split increased to 2 itime 40048
551 acceleration/energy drift too large 4.78839206313862
552 11.3186039976041 split increased to 2 itime 44667
554 acceleration/energy drift too large 5.61549338972115
555 13.7712955586614 split increased to 2 itime 45584
557 acceleration/energy drift too large 4.88112923518931
558 18.1839033671836 split increased to 2 itime 47542
560 acceleration/energy drift too large 4.18508498426990
561 12.0984587147884 split increased to 2 itime 49978
563 Velocities reset to random values, time 9999.80
564 acceleration/energy drift too large 4.75712658213339
565 12.8868383152177 split increased to 2 itime 53072
567 acceleration/energy drift too large 3.47876306053008
568 13.5970323416962 split increased to 2 itime 53659
570 acceleration/energy drift too large 12.5497073475896
571 59.5476242197771 split increased to 2 itime 54295
573 acceleration/energy drift too large 2.79298033614550
574 14.6471800667417 split increased to 2 itime 55902
576 acceleration/energy drift too large 5.69793261864804
577 29.8524758090115 split increased to 2 itime 56302
579 acceleration/energy drift too large 3.99009589011978
580 11.5529703605789 split increased to 2 itime 56569
582 acceleration/energy drift too large 10.3352019178341
583 47.4155341563090 split increased to 2 itime 57296
585 acceleration/energy drift too large 5.20266465897687
586 25.8988823584993 split increased to 2 itime 57497
588 acceleration/energy drift too large 4.11983845869502
589 12.3783760780201 split increased to 2 itime 59062
591 acceleration/energy drift too large 11.9920958913642
592 50.6698470165182 split increased to 2 itime 59118
594 acceleration/energy drift too large 3.61921495016199
595 21.0327786523077 split increased to 4 itime 59118
597 acceleration/energy drift too large 3.79669885939645
598 27.9339931572120 split increased to 2 itime 59398
600 acceleration/energy drift too large 2.77673368418901
601 15.6216150622078 split increased to 2 itime 59734
603 Velocities reset to random values, time 11999.80
604 acceleration/energy drift too large 11.6977569997741
605 63.2873247084235 split increased to 2 itime 61205
607 acceleration/energy drift too large 2.46975302483821
608 11.7868981408189 split increased to 4 itime 61205
610 acceleration/energy drift too large 4.53441825631752
611 10.9190885782135 split increased to 2 itime 61359
613 acceleration/energy drift too large 4.86699382584374
614 17.0301858457051 split increased to 2 itime 61727
616 acceleration/energy drift too large 9.80988749733368
617 42.3732888734135 split increased to 2 itime 62697
619 acceleration/energy drift too large 7.85116578210938
620 35.9930639017263 split increased to 2 itime 66455
622 acceleration/energy drift too large 4.60912609144356
623 19.3357209928814 split increased to 2 itime 69220
625 Velocities reset to random values, time 13999.80
626 acceleration/energy drift too large 4.55975676190419
627 24.4710192583568 split increased to 2 itime 70260
629 acceleration/energy drift too large 7.80846468417423
630 40.3800904563876 split increased to 2 itime 70553
632 acceleration/energy drift too large 3.64034174015583
633 11.1920434422640 split increased to 2 itime 70723
635 acceleration/energy drift too large 6.41647323325635
636 17.9807285521450 split increased to 2 itime 73456
638 acceleration/energy drift too large 5.47215788047627
639 12.4059118011065 split increased to 2 itime 75099
641 acceleration/energy drift too large 4.51710859123275
642 27.8246337959767 split increased to 2 itime 76406
644 acceleration/energy drift too large 4.73984297887243
645 14.9194988064925 split increased to 2 itime 76872
647 acceleration/energy drift too large 6.00920853395200
648 16.1779705288285 split increased to 2 itime 77735
650 acceleration/energy drift too large 5.99517005323580
651 13.5412080404750 split increased to 2 itime 78579
653 acceleration/energy drift too large 4.09979171532423
654 11.1189570526687 split increased to 2 itime 78581
656 acceleration/energy drift too large 4.60921688688787
657 14.6775966561977 split increased to 2 itime 78740
659 acceleration/energy drift too large 3.73747665057647
660 11.0307445827144 split increased to 2 itime 78959
662 acceleration/energy drift too large 5.65573169060239
663 18.0894782004693 split increased to 2 itime 79329
665 acceleration/energy drift too large 2.79813940370635
666 11.3110696771280 split increased to 2 itime 79740
668 acceleration/energy drift too large 6.86540355807712
669 32.0187502316872 split increased to 2 itime 79913
671 Velocities reset to random values, time 15999.80
672 acceleration/energy drift too large 7.16413888935177
673 19.9345951368944 split increased to 2 itime 81293
675 acceleration/energy drift too large 5.27812212634208
676 10.2693135846209 split increased to 2 itime 82876
678 acceleration/energy drift too large 11.9363698049352
679 59.3189559290204 split increased to 2 itime 83141
681 acceleration/energy drift too large 6.14705387814686
682 11.0648999977016 split increased to 2 itime 85055
684 acceleration/energy drift too large 3.52652014997376
685 12.1125084506798 split increased to 2 itime 88885
687 acceleration/energy drift too large 3.31124587517360
688 27.8877432233392 split increased to 2 itime 89949
690 Velocities reset to random values, time 17999.80
691 acceleration/energy drift too large 4.24485277081510
692 10.2516723831682 split increased to 2 itime 95709
694 acceleration/energy drift too large 5.97480262204672
695 17.4683720416003 split increased to 2 itime 98117
697 acceleration/energy drift too large 5.91600565384317
698 18.3171449176164 split increased to 2 itime 99745
700 Velocities reset to random values, time 19999.80
701 REMD synchro at 100000
702 ntwx_cache 1 1 1 1 1 1 1 1
704 REMD gather times= 35.4414062500000 0.000000000000000E+000
705 REMD writing rst time= 0.000000000000000E+000
706 REMD writing traj time= 3.906250000000000E-003
708 ACC 1 250.00000 0.00000 2
709 ACC 2 260.00000 1.00000 2
710 ACC 3 270.00000 0.00000 2
711 ACC 4 280.00000 0.66667 3
712 REMD scatter time= 3.906250000000000E-003
713 REMD exchange time= 7.812500000000000E-003
714 acceleration/energy drift too large 4.17934371249592
715 10.2087980556613 split increased to 2 itime 101423
717 acceleration/energy drift too large 6.71902465393580
718 21.3954448227706 split increased to 2 itime 103088
720 acceleration/energy drift too large 4.14212052145930
721 10.2477771121734 split increased to 2 itime 103265
723 acceleration/energy drift too large 2.86270849799843
724 16.9928188701110 split increased to 2 itime 106414
726 acceleration/energy drift too large 4.53177559730538
727 11.4104194143493 split increased to 2 itime 106443
729 acceleration/energy drift too large 4.18378287308024
730 14.5005011242331 split increased to 2 itime 108779
732 acceleration/energy drift too large 3.22598315055832
733 12.6610528117019 split increased to 2 itime 108794
735 acceleration/energy drift too large 6.46842098075620
736 29.2446490055127 split increased to 2 itime 109179
738 acceleration/energy drift too large 7.33198987418711
739 23.8784665864745 split increased to 2 itime 109588
741 Velocities reset to random values, time 21999.80
742 acceleration/energy drift too large 4.07483092898370
743 15.2316275058643 split increased to 2 itime 110279
745 acceleration/energy drift too large 3.64692400598470
746 10.6619934251008 split increased to 2 itime 111456
748 acceleration/energy drift too large 3.85390369821382
749 11.3062549687424 split increased to 2 itime 111457
751 acceleration/energy drift too large 2.65446013571373
752 11.8140462542025 split increased to 2 itime 111574
754 acceleration/energy drift too large 9.77762972964267
755 38.7168616272138 split increased to 2 itime 111946
757 acceleration/energy drift too large 4.06646189192008
758 12.7941443273696 split increased to 2 itime 112101
760 acceleration/energy drift too large 2.30009977904337
761 14.5748776196732 split increased to 2 itime 112102
763 acceleration/energy drift too large 3.11559314638457
764 12.3996567956483 split increased to 2 itime 112228
766 acceleration/energy drift too large 6.42906592389302
767 20.5492049862529 split increased to 2 itime 112432
769 acceleration/energy drift too large 5.05074993788673
770 19.5702738091324 split increased to 2 itime 115678
772 acceleration/energy drift too large 4.73192607788806
773 11.6639262949098 split increased to 2 itime 118201
775 acceleration/energy drift too large 9.82798207139148
776 44.0083892371179 split increased to 2 itime 119150
778 Velocities reset to random values, time 23999.80
779 acceleration/energy drift too large 9.35182898270605
780 30.7529040551124 split increased to 2 itime 120084
782 acceleration/energy drift too large 6.47454305264028
783 14.1597663554861 split increased to 2 itime 120767
785 acceleration/energy drift too large 5.75121475895426
786 31.5126053812392 split increased to 2 itime 121530
788 acceleration/energy drift too large 5.85269657458831
789 14.6075456348999 split increased to 2 itime 121942
791 acceleration/energy drift too large 3.54090402384738
792 13.1407731639353 split increased to 2 itime 124371
794 acceleration/energy drift too large 10.3331096918765
795 52.5133480143010 split increased to 2 itime 129714
797 Velocities reset to random values, time 25999.80
798 acceleration/energy drift too large 6.69684407284877
799 25.0759133399658 split increased to 2 itime 131813
801 acceleration/energy drift too large 4.38307762532523
802 18.1062353093105 split increased to 2 itime 132199
804 acceleration/energy drift too large 5.29885510902833
805 38.0704093150957 split increased to 2 itime 132622
807 acceleration/energy drift too large 2.85438260830311
808 18.7164314768521 split increased to 2 itime 133181
810 acceleration/energy drift too large 10.5920897391894
811 70.2904279693642 split increased to 2 itime 135874
813 acceleration/energy drift too large 7.46036615847225
814 32.6234626144527 split increased to 2 itime 137718
816 acceleration/energy drift too large 1.31915869612610
817 11.2994888049436 split increased to 2 itime 138847
819 acceleration/energy drift too large 6.86981840972510
820 16.3256220950550 split increased to 2 itime 139281
822 acceleration/energy drift too large 6.86293127945009
823 34.8138590523399 split increased to 2 itime 139581
825 acceleration/energy drift too large 9.12960252436226
826 51.9124205480618 split increased to 2 itime 139819
828 Velocities reset to random values, time 27999.80
829 acceleration/energy drift too large 2.94586804262428
830 14.1306372950158 split increased to 2 itime 143428
832 acceleration/energy drift too large 6.04696930269584
833 26.2326220057806 split increased to 2 itime 143768
835 acceleration/energy drift too large 3.44034274144510
836 10.8241372684479 split increased to 2 itime 144553
838 acceleration/energy drift too large 4.40005254877327
839 11.7661551075243 split increased to 2 itime 146748
841 acceleration/energy drift too large 8.22483430917424
842 12.4598072810491 split increased to 2 itime 149088
844 acceleration/energy drift too large 7.52857273732077
845 31.3343094644287 split increased to 2 itime 149360
847 Velocities reset to random values, time 29999.80
848 acceleration/energy drift too large 4.69526830624144
849 15.9496877155323 split increased to 2 itime 150685
851 acceleration/energy drift too large 4.89342691578421
852 16.2827823201418 split increased to 2 itime 153494
854 acceleration/energy drift too large 10.1167166229062
855 46.4257434770403 split increased to 2 itime 158250
857 Velocities reset to random values, time 31999.80
858 acceleration/energy drift too large 2.90266792832498
859 16.1653405369373 split increased to 2 itime 161880
861 acceleration/energy drift too large 6.16955865188669
862 18.4227137691214 split increased to 2 itime 162403
864 acceleration/energy drift too large 3.40339172296479
865 14.5641070801041 split increased to 2 itime 163702
867 acceleration/energy drift too large 1.42116937979120
868 10.5515496250852 split increased to 2 itime 165091
870 acceleration/energy drift too large 2.50032822556853
871 14.6682160146179 split increased to 2 itime 166460
873 Velocities reset to random values, time 33999.80
874 acceleration/energy drift too large 11.2676088599452
875 55.0268225107134 split increased to 2 itime 170845
877 acceleration/energy drift too large 10.0584492935131
878 48.1950278987103 split increased to 2 itime 173044
880 acceleration/energy drift too large 4.06800375548260
881 11.4104907706019 split increased to 2 itime 173300
883 acceleration/energy drift too large 4.23811732793871
884 13.8587056078574 split increased to 2 itime 174142
886 acceleration/energy drift too large 5.98240632587128
887 12.1728422710291 split increased to 2 itime 175337
889 acceleration/energy drift too large 12.4001917299860
890 55.7579610310665 split increased to 2 itime 175903
892 acceleration/energy drift too large 13.7138109000118
893 94.4108045050905 split increased to 2 itime 176224
895 acceleration/energy drift too large 7.42152496537740
896 22.6618547705327 split increased to 2 itime 177374
898 acceleration/energy drift too large 3.39518157926419
899 22.0998780473279 split increased to 2 itime 178172
901 Velocities reset to random values, time 35999.80
902 acceleration/energy drift too large 4.17087543730249
903 19.1089099539533 split increased to 2 itime 182982
905 acceleration/energy drift too large 2.41383969428954
906 12.2915628180420 split increased to 2 itime 184614
908 acceleration/energy drift too large 11.7026346117434
909 50.7215076469975 split increased to 2 itime 186959
911 acceleration/energy drift too large 3.35109011360501
912 20.1971093192822 split increased to 4 itime 186959
914 acceleration/energy drift too large 7.74370998880844
915 30.1808904020168 split increased to 2 itime 187322
917 acceleration/energy drift too large 5.83905188213531
918 15.1514408498309 split increased to 2 itime 189748
920 acceleration/energy drift too large 4.18612495616765
921 13.3494170031651 split increased to 2 itime 189829
923 Velocities reset to random values, time 37999.80
924 acceleration/energy drift too large 5.65450971213563
925 16.0492679051627 split increased to 2 itime 190385
927 acceleration/energy drift too large 5.99788572869562
928 14.8470084380186 split increased to 2 itime 192152
930 acceleration/energy drift too large 2.42266985844801
931 10.1890606959296 split increased to 2 itime 195046
933 acceleration/energy drift too large 3.77678937362833
934 10.6782321260063 split increased to 2 itime 195522
936 acceleration/energy drift too large 4.21858966366682
937 22.0878413973506 split increased to 2 itime 195622
939 acceleration/energy drift too large 2.86907243915045
940 20.5047036681515 split increased to 2 itime 199601
942 Velocities reset to random values, time 39999.80
943 REMD synchro at 200000
944 ntwx_cache 1 1 1 1 1 1 1 1
946 REMD gather times= 71.1054687500000 0.000000000000000E+000
947 REMD writing rst time= 0.000000000000000E+000
948 REMD writing traj time= 3.906250000000000E-003
950 ACC 1 250.00000 0.25000 4
951 ACC 2 260.00000 0.75000 4
952 ACC 3 270.00000 0.25000 4
953 ACC 4 280.00000 0.60000 5
954 REMD scatter time= 0.000000000000000E+000
955 REMD exchange time= 3.906250000000000E-003
956 acceleration/energy drift too large 2.16881736150626
957 11.6211029017173 split increased to 2 itime 202587
959 acceleration/energy drift too large 8.22320456541727
960 30.3705855961487 split increased to 2 itime 202883
962 acceleration/energy drift too large 10.2449186576237
963 52.4739186173176 split increased to 2 itime 204780
965 acceleration/energy drift too large 5.70024482129038
966 17.1856329871537 split increased to 2 itime 205830
968 acceleration/energy drift too large 7.27900715160537
969 22.2819930132078 split increased to 2 itime 206065
971 acceleration/energy drift too large 2.51285686180645
972 11.8421875094489 split increased to 2 itime 206720
974 acceleration/energy drift too large 6.42747083441139
975 13.2041832820959 split increased to 2 itime 209143
977 Velocities reset to random values, time 41999.80
978 acceleration/energy drift too large 10.9123416961225
979 46.5114458906699 split increased to 2 itime 213048
981 acceleration/energy drift too large 6.60350217622471
982 12.8985249881525 split increased to 2 itime 213851
984 acceleration/energy drift too large 5.36866243458460
985 15.2021030104828 split increased to 2 itime 214783
987 acceleration/energy drift too large 6.54435622895922
988 12.2051670102381 split increased to 2 itime 215508
990 acceleration/energy drift too large 6.32008944314661
991 21.0544655287285 split increased to 2 itime 219089
993 Velocities reset to random values, time 43999.80
994 acceleration/energy drift too large 5.22890361539869
995 20.7056821001058 split increased to 2 itime 222371
997 acceleration/energy drift too large 5.59391136942500
998 11.4500798593686 split increased to 2 itime 223478
1000 acceleration/energy drift too large 5.77150787771130
1001 24.8518616086383 split increased to 2 itime 229175
1003 Velocities reset to random values, time 45999.80
1004 acceleration/energy drift too large 5.73737565072782
1005 19.1876737706425 split increased to 2 itime 230764
1007 acceleration/energy drift too large 5.29020896341819
1008 19.9748904882164 split increased to 2 itime 234022
1010 acceleration/energy drift too large 4.33372838253363
1011 18.4218149172096 split increased to 2 itime 234755
1013 acceleration/energy drift too large 5.19378510366194
1014 17.4459855825311 split increased to 2 itime 236382
1016 acceleration/energy drift too large 6.88495807912893
1017 33.0908934405284 split increased to 2 itime 237714
1019 acceleration/energy drift too large 2.62257468480003
1020 12.4786925257212 split increased to 2 itime 237747
1022 acceleration/energy drift too large 7.38515821781302
1023 26.9964527222263 split increased to 2 itime 239289
1025 Velocities reset to random values, time 47999.80
1026 acceleration/energy drift too large 3.87346544198130
1027 10.7184631294462 split increased to 2 itime 244002
1029 acceleration/energy drift too large 7.19782539757248
1030 23.1604823482505 split increased to 2 itime 245186
1032 acceleration/energy drift too large 2.63927590317688
1033 11.2769628510729 split increased to 2 itime 246299
1035 acceleration/energy drift too large 3.95993347856653
1036 12.9941278037519 split increased to 2 itime 246884
1038 acceleration/energy drift too large 3.75138061314166
1039 16.1523068508057 split increased to 2 itime 247147
1041 Velocities reset to random values, time 49999.80
1042 acceleration/energy drift too large 2.41716028123349
1043 11.9615216315768 split increased to 2 itime 250027
1045 acceleration/energy drift too large 5.61038686950059
1046 19.2189311434819 split increased to 2 itime 252540
1048 acceleration/energy drift too large 10.7608195134490
1049 54.1508956589706 split increased to 2 itime 253537
1051 acceleration/energy drift too large 5.35074089279080
1052 16.5659967269322 split increased to 2 itime 253965
1054 acceleration/energy drift too large 4.32146540995298
1055 11.1574002315605 split increased to 2 itime 255145
1057 acceleration/energy drift too large 7.08881474942714
1058 21.9528411572390 split increased to 2 itime 257775
1060 Velocities reset to random values, time 51999.80
1061 acceleration/energy drift too large 10.1408200722849
1062 50.3267262746123 split increased to 2 itime 262272
1064 acceleration/energy drift too large 14.0801114406264
1065 80.7757625408016 split increased to 2 itime 264245
1067 acceleration/energy drift too large 8.27643433714730
1068 30.0496912570776 split increased to 2 itime 264746
1070 acceleration/energy drift too large 7.70912445419297
1071 23.8755892757933 split increased to 2 itime 265529
1073 acceleration/energy drift too large 2.58366349253077
1074 14.2106649628383 split increased to 2 itime 266377
1076 acceleration/energy drift too large 2.54844966095662
1077 10.0312605383654 split increased to 2 itime 266378
1079 acceleration/energy drift too large 1.87200382710572
1080 15.9691862763909 split increased to 2 itime 266550
1082 acceleration/energy drift too large 2.11944822971283
1083 10.5344238021568 split increased to 2 itime 267413
1085 acceleration/energy drift too large 6.06534504237479
1086 25.1621696006685 split increased to 2 itime 267770
1088 Velocities reset to random values, time 53999.80
1089 acceleration/energy drift too large 2.47015319053648
1090 14.2916974625748 split increased to 2 itime 270434
1092 acceleration/energy drift too large 5.98505566824517
1093 15.4224749479059 split increased to 2 itime 271295
1095 acceleration/energy drift too large 6.80062035254884
1096 30.7055153673426 split increased to 2 itime 271631
1098 acceleration/energy drift too large 4.31912564232714
1099 11.1872069912410 split increased to 2 itime 271709
1101 Velocities reset to random values, time 55999.80
1102 acceleration/energy drift too large 8.09330085807051
1103 31.5790050396434 split increased to 2 itime 280504
1105 acceleration/energy drift too large 5.26339357777589
1106 13.1359035985485 split increased to 2 itime 282028
1108 acceleration/energy drift too large 6.17033536925067
1109 24.2433112778017 split increased to 2 itime 284418
1111 acceleration/energy drift too large 3.81914782313567
1112 11.1219668578769 split increased to 2 itime 286804
1114 acceleration/energy drift too large 8.17560121596226
1115 29.4655118725900 split increased to 2 itime 288581
1117 acceleration/energy drift too large 6.22086484098395
1118 17.5779309578201 split increased to 2 itime 289035
1120 Velocities reset to random values, time 57999.80
1121 acceleration/energy drift too large 5.27400121713009
1122 11.4004243729492 split increased to 2 itime 290508
1124 acceleration/energy drift too large 11.9734582487957
1125 78.0774137095788 split increased to 2 itime 293754
1127 acceleration/energy drift too large 3.52608872562150
1128 28.3326988505369 split increased to 2 itime 293892
1130 acceleration/energy drift too large 2.10024895500591
1131 15.0839684126750 split increased to 2 itime 299951
1133 Velocities reset to random values, time 59999.80
1134 REMD synchro at 300000
1135 ntwx_cache 1 1 1 1 1 1 1 1
1137 REMD gather times= 106.812500000000 0.000000000000000E+000
1138 REMD writing rst time= 0.000000000000000E+000
1139 REMD writing traj time= 7.812500000000000E-003
1141 ACC 1 250.00000 0.16667 6
1142 ACC 2 260.00000 0.66667 6
1143 ACC 3 270.00000 0.16667 6
1144 ACC 4 280.00000 0.72727 11
1145 REMD scatter time= 0.000000000000000E+000
1146 REMD exchange time= 7.812500000000000E-003
1147 acceleration/energy drift too large 6.49996232559160
1148 25.4805404481882 split increased to 2 itime 300131
1150 acceleration/energy drift too large 2.58006204880175
1151 15.8783624241283 split increased to 2 itime 301505
1153 acceleration/energy drift too large 4.21970039382783
1154 17.7665607199592 split increased to 2 itime 301794
1156 acceleration/energy drift too large 9.91588982907668
1157 43.5430754465092 split increased to 2 itime 304322
1159 acceleration/energy drift too large 10.4692840581279
1160 61.6454238861307 split increased to 2 itime 306415
1162 Velocities reset to random values, time 61999.80
1163 acceleration/energy drift too large 5.26443143493143
1164 11.4144139693146 split increased to 2 itime 311248
1166 acceleration/energy drift too large 4.76036100696084
1167 20.7117609402572 split increased to 2 itime 311992
1169 acceleration/energy drift too large 3.16872410883438
1170 18.6281690348853 split increased to 2 itime 314584
1172 acceleration/energy drift too large 5.83530582996696
1173 22.5895132763382 split increased to 2 itime 314610
1175 acceleration/energy drift too large 6.17925344863328
1176 19.1739389932938 split increased to 2 itime 319114
1178 acceleration/energy drift too large 4.30612352097854
1179 10.2084841756287 split increased to 2 itime 319277
1181 Velocities reset to random values, time 63999.80
1182 acceleration/energy drift too large 5.82909386848884
1183 18.1396752863141 split increased to 2 itime 323272
1185 acceleration/energy drift too large 4.99594290967216
1186 15.2612715869497 split increased to 2 itime 325276
1188 acceleration/energy drift too large 3.80274993500041
1189 11.2636525275173 split increased to 2 itime 325768
1191 acceleration/energy drift too large 8.65670454357624
1192 34.8542033024505 split increased to 2 itime 328800
1194 Velocities reset to random values, time 65999.80
1195 acceleration/energy drift too large 12.3702744101952
1196 67.9440822598173 split increased to 2 itime 331001
1198 acceleration/energy drift too large 4.96885932975669
1199 27.3993910150084 split increased to 2 itime 333828
1201 acceleration/energy drift too large 6.73512206117244
1202 23.4156513612148 split increased to 2 itime 336672
1204 acceleration/energy drift too large 4.67410275651991
1205 14.1780830062519 split increased to 2 itime 337494
1207 Velocities reset to random values, time 67999.80
1208 acceleration/energy drift too large 4.38341967987895
1209 12.3387664462395 split increased to 2 itime 341368
1211 acceleration/energy drift too large 4.95965441431178
1212 11.2019310790003 split increased to 2 itime 341910
1214 acceleration/energy drift too large 2.81631279124594
1215 19.6629560425064 split increased to 2 itime 342369
1217 acceleration/energy drift too large 5.30805689722811
1218 15.6354540228692 split increased to 2 itime 344075
1220 acceleration/energy drift too large 5.93163421689138
1221 24.1072961118975 split increased to 2 itime 345559
1223 acceleration/energy drift too large 6.67789576272149
1224 18.6167707770070 split increased to 2 itime 346672
1226 acceleration/energy drift too large 7.01407403587426
1227 16.3185714414258 split increased to 2 itime 346739
1229 acceleration/energy drift too large 4.90144927917411
1230 24.8732091506905 split increased to 2 itime 347823
1232 acceleration/energy drift too large 5.03381894235578
1233 19.6452821994381 split increased to 2 itime 349489
1235 acceleration/energy drift too large 11.7242682304727
1236 63.0212313293702 split increased to 2 itime 349699
1238 Velocities reset to random values, time 69999.80
1239 acceleration/energy drift too large 5.09267080756254
1240 12.6311631096094 split increased to 2 itime 351743
1242 acceleration/energy drift too large 5.75520505765500
1243 19.8677370147375 split increased to 2 itime 351847
1245 acceleration/energy drift too large 6.67264568992455
1246 19.3641394827380 split increased to 2 itime 352607
1248 acceleration/energy drift too large 4.70543836290285
1249 15.5865450958695 split increased to 2 itime 356566
1251 acceleration/energy drift too large 2.76904349113884
1252 15.5059143758396 split increased to 2 itime 357504
1254 Velocities reset to random values, time 71999.80
1255 acceleration/energy drift too large 7.15927735907959
1256 23.2172286203546 split increased to 2 itime 368736
1258 Velocities reset to random values, time 73999.80
1259 acceleration/energy drift too large 7.11357282846481
1260 23.9751576451092 split increased to 2 itime 372296
1262 acceleration/energy drift too large 2.99372684187043
1263 17.8227875423887 split increased to 2 itime 373982
1265 acceleration/energy drift too large 5.01726181115793
1266 18.8320778666683 split increased to 2 itime 374959
1268 acceleration/energy drift too large 10.8331375174575
1269 54.7614933355484 split increased to 2 itime 375032
1271 acceleration/energy drift too large 3.29180885859479
1272 15.5657861488734 split increased to 2 itime 376099
1274 acceleration/energy drift too large 4.59393117629835
1275 25.0601642367421 split increased to 2 itime 376148
1277 acceleration/energy drift too large 2.23638715991377
1278 10.1257347974241 split increased to 2 itime 376149
1280 acceleration/energy drift too large 2.72289067936150
1281 11.0882209082805 split increased to 2 itime 376992
1283 acceleration/energy drift too large 9.71751733286233
1284 40.5344471258466 split increased to 2 itime 377745
1286 Velocities reset to random values, time 75999.80
1287 acceleration/energy drift too large 6.66208714851058
1288 15.8383538582103 split increased to 2 itime 382003
1290 acceleration/energy drift too large 2.94255366526444
1291 11.7408896378324 split increased to 2 itime 387881
1293 acceleration/energy drift too large 6.57082299145938
1294 26.2002495514376 split increased to 2 itime 387883
1296 acceleration/energy drift too large 6.41286248333091
1297 21.0533394584010 split increased to 2 itime 388315
1299 acceleration/energy drift too large 4.43574296880089
1300 11.5619235106307 split increased to 2 itime 388636
1302 acceleration/energy drift too large 8.94717810480495
1303 35.7816405596013 split increased to 2 itime 389244
1305 acceleration/energy drift too large 3.19731217535774
1306 12.3895544638850 split increased to 2 itime 389245
1308 Velocities reset to random values, time 77999.80
1309 acceleration/energy drift too large 6.67884029721190
1310 23.6700301964307 split increased to 2 itime 390343
1312 acceleration/energy drift too large 5.80187243579720
1313 20.1981262201935 split increased to 2 itime 393655
1315 acceleration/energy drift too large 6.12152284092122
1316 22.0941501063336 split increased to 2 itime 393734
1318 acceleration/energy drift too large 3.42770997438472
1319 25.3781643568897 split increased to 2 itime 394638
1321 acceleration/energy drift too large 1.30367113074551
1322 10.3210786960360 split increased to 2 itime 397840
1324 acceleration/energy drift too large 7.59151736257134
1325 26.6280567997637 split increased to 2 itime 398974
1327 Velocities reset to random values, time 79999.80
1328 REMD synchro at 400000
1329 ntwx_cache 1 1 1 1 1 1 1 1
1331 REMD gather times= 142.480468750000 0.000000000000000E+000
1332 REMD writing rst time= 7.812500000000000E-003
1333 REMD writing traj time= 0.000000000000000E+000
1335 ACC 1 250.00000 0.37500 8
1336 ACC 2 260.00000 0.50000 8
1337 ACC 3 270.00000 0.12500 8
1338 ACC 4 280.00000 0.75000 16
1339 REMD scatter time= 0.000000000000000E+000
1340 REMD exchange time= 7.812500000000000E-003
1341 acceleration/energy drift too large 5.32493170788472
1342 29.0273560614869 split increased to 2 itime 400525
1344 acceleration/energy drift too large 4.46714535146728
1345 12.0739543456654 split increased to 2 itime 400675
1347 acceleration/energy drift too large 2.83861688858299
1348 16.9042719057586 split increased to 2 itime 401880
1350 acceleration/energy drift too large 2.72783328127732
1351 18.4961231729049 split increased to 2 itime 402689
1353 acceleration/energy drift too large 2.87792931319310
1354 12.5384142559374 split increased to 2 itime 402996
1356 acceleration/energy drift too large 10.2045431477155
1357 44.1786058470144 split increased to 2 itime 403949
1359 acceleration/energy drift too large 5.12755122441736
1360 28.3412063709133 split increased to 2 itime 404230
1362 acceleration/energy drift too large 4.93539820867640
1363 14.8646700631729 split increased to 2 itime 404745
1365 acceleration/energy drift too large 2.26380006107873
1366 11.4113934103430 split increased to 2 itime 406020
1368 acceleration/energy drift too large 2.03481141539749
1369 12.5825513081388 split increased to 2 itime 407983
1371 acceleration/energy drift too large 3.45294110899470
1372 18.8113934159324 split increased to 2 itime 408029
1374 Velocities reset to random values, time 81999.80
1375 acceleration/energy drift too large 2.67253406127380
1376 24.0210422458926 split increased to 2 itime 413810
1378 acceleration/energy drift too large 10.2153655598504
1379 40.2354588978436 split increased to 2 itime 414933
1381 acceleration/energy drift too large 2.90457257441889
1382 17.0862959784272 split increased to 2 itime 415957
1384 acceleration/energy drift too large 3.50552082213194
1385 13.1964980853214 split increased to 2 itime 416727
1387 acceleration/energy drift too large 9.09933566753670
1388 38.5786861541891 split increased to 2 itime 417681
1390 Velocities reset to random values, time 83999.80
1391 acceleration/energy drift too large 2.52569745759244
1392 12.2162956891196 split increased to 2 itime 421928
1394 acceleration/energy drift too large 5.97599437511640
1395 21.6916512321359 split increased to 2 itime 422780
1397 acceleration/energy drift too large 2.93863228809361
1398 16.8537947732041 split increased to 2 itime 422941
1400 acceleration/energy drift too large 2.93453683405904
1401 15.3323143382362 split increased to 2 itime 423131
1403 acceleration/energy drift too large 2.31931728762659
1404 12.5637825433506 split increased to 2 itime 423187
1406 acceleration/energy drift too large 4.10046716656242
1407 12.5943568909533 split increased to 2 itime 425255
1409 acceleration/energy drift too large 2.42342886407603
1410 12.7312638629128 split increased to 2 itime 425865
1412 acceleration/energy drift too large 6.87487825345447
1413 19.6560086206610 split increased to 2 itime 426401
1415 acceleration/energy drift too large 7.58162641443428
1416 28.3890728282636 split increased to 2 itime 427856
1418 Velocities reset to random values, time 85999.80
1419 acceleration/energy drift too large 5.23436279590845
1420 13.2659959282567 split increased to 2 itime 430146
1422 acceleration/energy drift too large 2.57092937493091
1423 16.9506897266982 split increased to 2 itime 430248
1425 acceleration/energy drift too large 6.85989085558364
1426 21.9655316769294 split increased to 2 itime 434731
1428 acceleration/energy drift too large 3.35864697559107
1429 24.3445385247188 split increased to 2 itime 436206
1431 acceleration/energy drift too large 2.93649920762540
1432 14.9837967030107 split increased to 2 itime 438271
1434 Velocities reset to random values, time 87999.80
1435 acceleration/energy drift too large 11.9839476543948
1436 45.5988815114562 split increased to 2 itime 443145
1438 acceleration/energy drift too large 4.75610599949915
1439 10.2239474142417 split increased to 2 itime 443458
1441 acceleration/energy drift too large 6.91685859740854
1442 25.5013553977978 split increased to 2 itime 444651
1444 acceleration/energy drift too large 4.40182820866005
1445 11.4282118050382 split increased to 2 itime 444709
1447 acceleration/energy drift too large 4.89313263112850
1448 24.3588451086808 split increased to 2 itime 445068
1450 acceleration/energy drift too large 2.10285917866903
1451 10.6266819576768 split increased to 2 itime 445981
1453 acceleration/energy drift too large 2.03275188080230
1454 12.3292723321576 split increased to 2 itime 446997
1456 acceleration/energy drift too large 3.58241644230275
1457 14.1628557835081 split increased to 2 itime 447329
1459 acceleration/energy drift too large 7.53431730217662
1460 27.6606453385028 split increased to 2 itime 447544
1462 acceleration/energy drift too large 5.01202671082395
1463 12.7748084773939 split increased to 2 itime 449720
1465 Velocities reset to random values, time 89999.80
1466 acceleration/energy drift too large 9.11980813756612
1467 40.1106668707255 split increased to 2 itime 457136
1469 acceleration/energy drift too large 4.15511697559627
1470 11.2763140537899 split increased to 2 itime 457997
1472 acceleration/energy drift too large 5.44256048797883
1473 10.3897340637927 split increased to 2 itime 459519
1475 Velocities reset to random values, time 91999.80
1476 acceleration/energy drift too large 5.86532861379937
1477 21.5017840644272 split increased to 2 itime 461736
1479 acceleration/energy drift too large 11.5841062442136
1480 67.8849373198122 split increased to 2 itime 463081
1482 acceleration/energy drift too large 8.60093452310442
1483 27.6138425515302 split increased to 2 itime 467825
1485 acceleration/energy drift too large 3.83122319363030
1486 12.5094109597700 split increased to 2 itime 468373
1488 acceleration/energy drift too large 4.10344973966051
1489 25.1696738097453 split increased to 2 itime 468981
1491 acceleration/energy drift too large 6.28292584349362
1492 19.4935601087376 split increased to 2 itime 469650
1494 Velocities reset to random values, time 93999.80
1495 acceleration/energy drift too large 4.77455905647420
1496 15.3055689234106 split increased to 2 itime 470340
1498 acceleration/energy drift too large 10.0559569690840
1499 44.2380164314920 split increased to 2 itime 470858
1501 acceleration/energy drift too large 2.72860411809443
1502 10.9077396171635 split increased to 2 itime 470859
1504 acceleration/energy drift too large 5.88070012312465
1505 20.3823667897915 split increased to 2 itime 470901
1507 acceleration/energy drift too large 4.90262160587327
1508 29.4009004277612 split increased to 2 itime 472409
1510 acceleration/energy drift too large 7.90320804156566
1511 29.5495966188750 split increased to 2 itime 475468
1513 Velocities reset to random values, time 95999.80
1514 acceleration/energy drift too large 2.06711437896088
1515 11.4512419344409 split increased to 2 itime 481452
1517 acceleration/energy drift too large 3.79051786105195
1518 10.9275676106106 split increased to 2 itime 481501
1520 acceleration/energy drift too large 3.37891418350268
1521 11.9266618198760 split increased to 2 itime 482212
1523 acceleration/energy drift too large 4.82979694178335
1524 10.7125498060470 split increased to 2 itime 482618
1526 acceleration/energy drift too large 3.41589362275692
1527 14.5025730813520 split increased to 2 itime 484880
1529 Velocities reset to random values, time 97999.80
1530 acceleration/energy drift too large 9.85024167101188
1531 47.1476124144211 split increased to 2 itime 493106
1533 acceleration/energy drift too large 3.42819885516005
1534 30.4138720725235 split increased to 2 itime 498140
1536 acceleration/energy drift too large 5.37336121855919
1537 12.1381874767450 split increased to 2 itime 498593
1539 acceleration/energy drift too large 8.35391326976259
1540 26.9161430000085 split increased to 2 itime 498722
1542 Velocities reset to random values, time 99999.80
1543 REMD synchro at 500000
1544 ntwx_cache 1 1 1 1 1 1 1 1
1546 REMD gather times= 178.164062500000 0.000000000000000E+000
1547 REMD writing rst time= 3.906250000000000E-003
1548 REMD writing traj time= 0.000000000000000E+000
1550 ACC 1 250.00000 0.30000 10
1551 ACC 2 260.00000 0.40000 10
1552 ACC 3 270.00000 0.10000 10
1553 ACC 4 280.00000 0.79167 24
1554 REMD scatter time= 0.000000000000000E+000
1555 REMD exchange time= 3.906250000000000E-003
1556 acceleration/energy drift too large 6.13650507562149
1557 21.7613101487031 split increased to 2 itime 502474
1559 acceleration/energy drift too large 3.41254129436965
1560 13.7786724631385 split increased to 2 itime 505274
1562 Velocities reset to random values, time 101999.80
1563 acceleration/energy drift too large 10.2550715509833
1564 51.8026501815320 split increased to 2 itime 511823
1566 acceleration/energy drift too large 10.4300195773746
1567 45.4167559931097 split increased to 2 itime 513861
1569 acceleration/energy drift too large 3.91348312636596
1570 24.8358250138375 split increased to 4 itime 513861
1572 acceleration/energy drift too large 5.64311570312450
1573 15.0131455123082 split increased to 2 itime 514297
1575 acceleration/energy drift too large 1.42268073126194
1576 13.7426344402459 split increased to 2 itime 514406
1578 acceleration/energy drift too large 5.91366708149794
1579 13.3470197340095 split increased to 2 itime 514506
1581 acceleration/energy drift too large 8.89187799160198
1582 28.6465325002970 split increased to 2 itime 514678
1584 acceleration/energy drift too large 2.57052796504428
1585 13.3005239189833 split increased to 4 itime 514678
1587 acceleration/energy drift too large 4.35848451439378
1588 11.4731453503445 split increased to 2 itime 516020
1590 acceleration/energy drift too large 3.50507996194288
1591 12.0351373786745 split increased to 2 itime 516909
1593 acceleration/energy drift too large 4.48797751992146
1594 24.6332833515170 split increased to 2 itime 517113
1596 acceleration/energy drift too large 3.72529623839987
1597 10.5462745109289 split increased to 2 itime 517488
1599 acceleration/energy drift too large 3.37235072508537
1600 11.4515723456415 split increased to 2 itime 517575
1602 Velocities reset to random values, time 103999.80
1603 acceleration/energy drift too large 5.57216516981162
1604 31.7556654926238 split increased to 2 itime 521577
1606 acceleration/energy drift too large 3.78213921917849
1607 16.0139356873618 split increased to 2 itime 521693
1609 acceleration/energy drift too large 6.79103354346967
1610 10.9484625608204 split increased to 2 itime 521736
1612 acceleration/energy drift too large 9.13908059108645
1613 34.8535046616486 split increased to 2 itime 524292
1615 acceleration/energy drift too large 6.87972100488863
1616 19.0796552139991 split increased to 2 itime 524621
1618 acceleration/energy drift too large 7.13395894349088
1619 19.2147820884866 split increased to 2 itime 525776
1621 acceleration/energy drift too large 4.25521386666944
1622 11.0712111276330 split increased to 2 itime 526217
1624 Velocities reset to random values, time 105999.80
1625 acceleration/energy drift too large 5.70056831351558
1626 14.2155200455811 split increased to 2 itime 531892
1628 acceleration/energy drift too large 4.96324960977166
1629 19.2271794245826 split increased to 2 itime 533706
1631 acceleration/energy drift too large 4.44930692359676
1632 10.0207095389912 split increased to 2 itime 533994
1634 acceleration/energy drift too large 12.5729967050467
1635 74.0549996172125 split increased to 2 itime 538959
1637 Velocities reset to random values, time 107999.80
1638 acceleration/energy drift too large 2.67982397950877
1639 13.5410873862349 split increased to 2 itime 540436
1641 acceleration/energy drift too large 4.45346156053157
1642 11.0152357347393 split increased to 2 itime 541858
1644 acceleration/energy drift too large 6.15461266807888
1645 25.5648716546203 split increased to 2 itime 544403
1647 acceleration/energy drift too large 4.67329952007614
1648 18.7675843450349 split increased to 2 itime 545293
1650 acceleration/energy drift too large 6.09508000329448
1651 11.4371657718246 split increased to 2 itime 545721
1653 acceleration/energy drift too large 4.89598254926829
1654 15.7158116129413 split increased to 2 itime 546908
1656 acceleration/energy drift too large 6.65521607753979
1657 29.6040425398555 split increased to 2 itime 547856
1659 acceleration/energy drift too large 2.88047482560459
1660 11.8288673762495 split increased to 2 itime 548084
1662 Velocities reset to random values, time 109999.80
1663 acceleration/energy drift too large 4.54724327519890
1664 10.7228710057252 split increased to 2 itime 551092
1666 acceleration/energy drift too large 3.35500166435063
1667 29.4102209520937 split increased to 2 itime 551279
1669 acceleration/energy drift too large 13.7047946558257
1670 72.4703531295341 split increased to 2 itime 551722
1672 acceleration/energy drift too large 2.92703728261359
1673 13.8839061114102 split increased to 4 itime 551722
1675 acceleration/energy drift too large 10.3979824683532
1676 52.6634517758608 split increased to 2 itime 551950
1678 acceleration/energy drift too large 12.4870909637965
1679 64.9501480684714 split increased to 2 itime 555414
1681 acceleration/energy drift too large 7.08737472491506
1682 23.8147139214870 split increased to 2 itime 555524
1684 acceleration/energy drift too large 10.8573908944145
1685 57.8048434184198 split increased to 2 itime 555854
1687 acceleration/energy drift too large 6.35280827471664
1688 18.4437481779184 split increased to 2 itime 556668
1690 Velocities reset to random values, time 111999.80
1691 acceleration/energy drift too large 6.28339125295257
1692 17.4493982665097 split increased to 2 itime 560320
1694 acceleration/energy drift too large 2.45579031049088
1695 14.0841964901882 split increased to 2 itime 563730
1697 acceleration/energy drift too large 2.20984758353291
1698 13.0048779452826 split increased to 2 itime 565061
1700 Velocities reset to random values, time 113999.80
1701 acceleration/energy drift too large 5.34740854603147
1702 11.9951127058679 split increased to 2 itime 570004
1704 acceleration/energy drift too large 4.94751727518024
1705 25.1760577346454 split increased to 2 itime 571088
1707 acceleration/energy drift too large 5.65163082323002
1708 15.0758320824058 split increased to 2 itime 577853
1710 acceleration/energy drift too large 7.10903040873281
1711 26.0403507057773 split increased to 2 itime 578085
1713 acceleration/energy drift too large 8.61079031440322
1714 54.8866240140092 split increased to 2 itime 579840
1716 Velocities reset to random values, time 115999.80
1717 acceleration/energy drift too large 2.64866117688739
1718 11.2785828070202 split increased to 2 itime 580953
1720 acceleration/energy drift too large 3.95911427761635
1721 10.5741485920854 split increased to 2 itime 581162
1723 acceleration/energy drift too large 3.63831327260785
1724 10.5328693565908 split increased to 2 itime 583110
1726 acceleration/energy drift too large 10.1414458548409
1727 49.7139244736561 split increased to 2 itime 583431
1729 acceleration/energy drift too large 3.85606487816132
1730 10.0930682381403 split increased to 2 itime 584213
1732 acceleration/energy drift too large 3.78569234652247
1733 20.2575336451594 split increased to 2 itime 584714
1735 acceleration/energy drift too large 6.08980862046736
1736 14.1004077746522 split increased to 2 itime 586627
1738 acceleration/energy drift too large 4.25683496866720
1739 11.8040950247322 split increased to 2 itime 586895
1741 acceleration/energy drift too large 12.3723153430617
1742 61.5653886168644 split increased to 2 itime 587080
1744 acceleration/energy drift too large 4.00480398992742
1745 11.6336874665953 split increased to 2 itime 588010
1747 acceleration/energy drift too large 5.47917253326589
1748 20.8953880142594 split increased to 2 itime 589868
1750 acceleration/energy drift too large 9.99209878960268
1751 42.6855308830422 split increased to 2 itime 589946
1753 Velocities reset to random values, time 117999.80
1754 acceleration/energy drift too large 5.65279440920450
1755 16.8410895025587 split increased to 2 itime 591202
1757 acceleration/energy drift too large 7.39413064176121
1758 29.6545293404646 split increased to 2 itime 591989
1760 acceleration/energy drift too large 2.28576860873103
1761 15.9030392312553 split increased to 2 itime 591990
1763 acceleration/energy drift too large 11.9520156035650
1764 67.3310141453148 split increased to 2 itime 594362
1766 acceleration/energy drift too large 8.12226784338269
1767 32.8016333625779 split increased to 2 itime 595578
1769 acceleration/energy drift too large 9.64190489492777
1770 41.0415699266696 split increased to 2 itime 596639
1772 acceleration/energy drift too large 5.29458956305827
1773 17.2054992065185 split increased to 2 itime 596866
1775 acceleration/energy drift too large 4.32283687155241
1776 13.7329137229292 split increased to 2 itime 597244
1778 acceleration/energy drift too large 5.71623168104527
1779 16.0112454773388 split increased to 2 itime 599314
1781 Velocities reset to random values, time 119999.80
1782 REMD synchro at 600000
1783 ntwx_cache 1 1 1 1 1 1 1 1
1785 REMD gather times= 213.839843750000 0.000000000000000E+000
1786 REMD writing rst time= 3.906250000000000E-003
1787 REMD writing traj time= 0.000000000000000E+000
1789 ACC 1 250.00000 0.33333 12
1790 ACC 2 260.00000 0.33333 12
1791 ACC 3 270.00000 0.08333 12
1792 ACC 4 280.00000 0.75862 29
1793 REMD scatter time= 0.000000000000000E+000
1794 REMD exchange time= 3.906250000000000E-003
1795 acceleration/energy drift too large 1.96378919303669
1796 11.6381826031193 split increased to 2 itime 600761
1798 acceleration/energy drift too large 9.57942729717024
1799 37.8370811718215 split increased to 2 itime 600765
1801 acceleration/energy drift too large 4.80056596664212
1802 15.9055140418011 split increased to 2 itime 601198
1804 acceleration/energy drift too large 2.66786950855939
1805 15.8176033042936 split increased to 2 itime 601486
1807 acceleration/energy drift too large 5.91833002634705
1808 14.8832157129661 split increased to 2 itime 606034
1810 acceleration/energy drift too large 4.63615688571700
1811 13.9048896889697 split increased to 2 itime 606387
1813 acceleration/energy drift too large 10.4619543478080
1814 45.8577417607386 split increased to 2 itime 606456
1816 acceleration/energy drift too large 4.43183574452229
1817 20.5195686416413 split increased to 2 itime 606592
1819 acceleration/energy drift too large 7.70234298749965
1820 24.5429432694940 split increased to 2 itime 607971
1822 acceleration/energy drift too large 3.00083389648853
1823 19.7308431827365 split increased to 2 itime 608614
1825 Velocities reset to random values, time 121999.80
1826 acceleration/energy drift too large 7.92560584050899
1827 27.8951139858107 split increased to 2 itime 614550
1829 acceleration/energy drift too large 4.14019080726154
1830 11.9886015179904 split increased to 2 itime 614706
1832 acceleration/energy drift too large 6.31170204612663
1833 28.0307452516115 split increased to 2 itime 614866
1835 acceleration/energy drift too large 10.7830850983067
1836 64.9829245310915 split increased to 2 itime 619420
1838 acceleration/energy drift too large 2.37037691635026
1839 13.3662858363982 split increased to 4 itime 619420
1841 Velocities reset to random values, time 123999.80
1842 acceleration/energy drift too large 4.01600402099820
1843 10.8969504974299 split increased to 2 itime 622508
1845 acceleration/energy drift too large 4.58251383978812
1846 14.7650481326685 split increased to 2 itime 622963
1848 acceleration/energy drift too large 3.74725293714702
1849 11.6740575364923 split increased to 2 itime 625306
1851 acceleration/energy drift too large 6.93224679507207
1852 18.5574853574190 split increased to 2 itime 627367
1854 acceleration/energy drift too large 2.42912033761586
1855 13.2542555132774 split increased to 2 itime 627833
1857 acceleration/energy drift too large 4.92360671121761
1858 14.5738650965458 split increased to 2 itime 628028
1860 Velocities reset to random values, time 125999.80
1861 acceleration/energy drift too large 6.40377841558155
1862 19.9696019130411 split increased to 2 itime 630358
1864 acceleration/energy drift too large 1.78032985920441
1865 12.6867762578165 split increased to 2 itime 630517
1867 acceleration/energy drift too large 2.41539021362087
1868 13.6648450942296 split increased to 2 itime 632333
1870 acceleration/energy drift too large 4.33494161819931
1871 10.3505501054893 split increased to 2 itime 632649
1873 acceleration/energy drift too large 9.27560026378491
1874 38.9755858920106 split increased to 2 itime 634988
1876 acceleration/energy drift too large 4.68737615210203
1877 12.9674509177316 split increased to 2 itime 636078
1879 acceleration/energy drift too large 3.55737395999643
1880 10.7953743791962 split increased to 2 itime 636137
1882 acceleration/energy drift too large 5.62620927863390
1883 18.3434316583332 split increased to 2 itime 638073
1885 acceleration/energy drift too large 2.70532224906033
1886 10.1798567552104 split increased to 2 itime 638425
1888 Velocities reset to random values, time 127999.80
1889 acceleration/energy drift too large 8.66021355973768
1890 33.4625463389495 split increased to 2 itime 643266
1892 acceleration/energy drift too large 3.39945384602488
1893 10.1003781734592 split increased to 2 itime 645676
1895 acceleration/energy drift too large 6.07987264298656
1896 16.0331223707494 split increased to 2 itime 648674
1898 acceleration/energy drift too large 5.63427270705266
1899 11.3908880785043 split increased to 2 itime 649996
1901 Velocities reset to random values, time 129999.80
1902 acceleration/energy drift too large 5.28591416491993
1903 14.8996153707178 split increased to 2 itime 650969
1905 acceleration/energy drift too large 1.93739618559575
1906 13.2597029898814 split increased to 2 itime 652347
1908 acceleration/energy drift too large 4.59884008304321
1909 11.3908712500636 split increased to 2 itime 653663
1911 acceleration/energy drift too large 7.73736964716356
1912 38.1817814114604 split increased to 2 itime 654943
1914 acceleration/energy drift too large 3.80257229177762
1915 10.8689564084771 split increased to 2 itime 655322
1917 acceleration/energy drift too large 2.75296840340959
1918 15.1677778041949 split increased to 2 itime 655479
1920 acceleration/energy drift too large 2.28114676486544
1921 12.3679343079403 split increased to 2 itime 656136
1923 acceleration/energy drift too large 13.2702714986262
1924 94.4718674617195 split increased to 2 itime 659203
1926 acceleration/energy drift too large 2.68290913966884
1927 16.7126918739845 split increased to 4 itime 659203
1929 Velocities reset to random values, time 131999.80
1930 acceleration/energy drift too large 6.06578230130721
1931 27.0237677678295 split increased to 2 itime 660233
1933 acceleration/energy drift too large 2.31554180817383
1934 10.7574763284033 split increased to 2 itime 660234
1936 acceleration/energy drift too large 6.03348036298339
1937 26.1470318527420 split increased to 2 itime 660977
1939 acceleration/energy drift too large 7.29388663794550
1940 13.9689873535169 split increased to 2 itime 661387
1942 acceleration/energy drift too large 5.47965546509220
1943 19.0759554731623 split increased to 2 itime 661437
1945 acceleration/energy drift too large 4.78332067268369
1946 10.2488858937025 split increased to 2 itime 661679
1948 acceleration/energy drift too large 3.89474817707026
1949 15.1824916243999 split increased to 2 itime 664856
1951 acceleration/energy drift too large 4.82757475037370
1952 12.7125117757823 split increased to 2 itime 665004
1954 acceleration/energy drift too large 2.82117842725993
1955 18.1699787400113 split increased to 2 itime 665785
1957 acceleration/energy drift too large 5.16137015645680
1958 13.0204329074062 split increased to 2 itime 666283
1960 acceleration/energy drift too large 4.99215297416012
1961 12.3362969715448 split increased to 2 itime 668228
1963 acceleration/energy drift too large 5.13892389515551
1964 20.8912491510906 split increased to 2 itime 668761
1966 Velocities reset to random values, time 133999.80
1967 acceleration/energy drift too large 10.1675982071226
1968 48.0489203572038 split increased to 2 itime 673776
1970 acceleration/energy drift too large 2.56413703402463
1971 11.9279952603223 split increased to 4 itime 673776
1973 acceleration/energy drift too large 2.35252059131755
1974 11.6043725097785 split increased to 2 itime 674420
1976 acceleration/energy drift too large 5.65115286886535
1977 19.4541949955113 split increased to 2 itime 674921
1979 acceleration/energy drift too large 1.09845813933182
1980 13.0131613543532 split increased to 2 itime 674922
1982 acceleration/energy drift too large 6.32171360573966
1983 25.9064175564087 split increased to 2 itime 675454
1985 acceleration/energy drift too large 1.70489549834997
1986 11.0197096618008 split increased to 2 itime 675572
1988 acceleration/energy drift too large 7.39736251582639
1989 21.9962513531081 split increased to 2 itime 677088
1991 Velocities reset to random values, time 135999.80
1992 acceleration/energy drift too large 8.44053192464875
1993 34.0966454555823 split increased to 2 itime 680381
1995 acceleration/energy drift too large 4.51300263330278
1996 12.1894462932551 split increased to 2 itime 681863
1998 acceleration/energy drift too large 7.78394988890317
1999 33.1251060582066 split increased to 2 itime 686687
2001 Velocities reset to random values, time 137999.80
2002 acceleration/energy drift too large 5.93949444611198
2003 14.3704046236860 split increased to 2 itime 690346
2005 acceleration/energy drift too large 4.95126951476788
2006 24.0101574219630 split increased to 2 itime 690838
2008 acceleration/energy drift too large 3.85808667025802
2009 20.9555336135464 split increased to 2 itime 690839
2011 acceleration/energy drift too large 3.77847650311979
2012 13.2954747858500 split increased to 2 itime 691507
2014 acceleration/energy drift too large 5.97315285725781
2015 19.1646427919301 split increased to 2 itime 693063
2017 acceleration/energy drift too large 6.46438632176381
2018 25.4736114112006 split increased to 2 itime 693226
2020 acceleration/energy drift too large 3.38778395216772
2021 14.0283417870505 split increased to 2 itime 693564
2023 acceleration/energy drift too large 9.81354502036804
2024 42.0736665316571 split increased to 2 itime 693689
2026 acceleration/energy drift too large 6.24095210300483
2027 15.0794400114372 split increased to 2 itime 694167
2029 acceleration/energy drift too large 3.19329034961771
2030 11.3137752538518 split increased to 2 itime 694969
2032 acceleration/energy drift too large 3.45920055620734
2033 24.4507284791580 split increased to 2 itime 695954
2035 acceleration/energy drift too large 6.37850586519598
2036 21.6697751936551 split increased to 2 itime 696069
2038 acceleration/energy drift too large 4.32128687563604
2039 12.7388263227708 split increased to 2 itime 697684
2041 acceleration/energy drift too large 5.36090074982323
2042 17.8182512992673 split increased to 2 itime 698445
2044 acceleration/energy drift too large 3.08523350089059
2045 10.1042945459729 split increased to 2 itime 699541
2047 Velocities reset to random values, time 139999.80
2048 REMD synchro at 700000
2049 ntwx_cache 1 1 1 1 1 1 1 1
2051 REMD gather times= 249.519531250000 0.000000000000000E+000
2052 REMD writing rst time= 3.906250000000000E-003
2053 REMD writing traj time= 0.000000000000000E+000
2055 ACC 1 250.00000 0.35714 14
2056 ACC 2 260.00000 0.35714 14
2057 ACC 3 270.00000 0.07143 14
2058 ACC 4 280.00000 0.72727 33
2059 REMD scatter time= 0.000000000000000E+000
2060 REMD exchange time= 3.906250000000000E-003
2061 acceleration/energy drift too large 8.71712155062556
2062 33.5072667815886 split increased to 2 itime 705414
2064 acceleration/energy drift too large 5.61962906832314
2065 13.2457651744474 split increased to 2 itime 708632
2067 Velocities reset to random values, time 141999.80
2068 acceleration/energy drift too large 6.44585386562821
2069 38.6413323157742 split increased to 2 itime 710178
2071 acceleration/energy drift too large 5.87499260957238
2072 27.5599658060526 split increased to 2 itime 711406
2074 acceleration/energy drift too large 9.11193289071173
2075 40.0736789522565 split increased to 2 itime 711709
2077 acceleration/energy drift too large 2.59211141320019
2078 13.1320275929318 split increased to 2 itime 713100
2080 acceleration/energy drift too large 2.74515403067154
2081 10.8153389072186 split increased to 2 itime 713530
2083 acceleration/energy drift too large 3.50999948083756
2084 10.0830836246995 split increased to 2 itime 714341
2086 acceleration/energy drift too large 5.70218059971810
2087 12.6039094490348 split increased to 2 itime 714387
2089 acceleration/energy drift too large 5.84555029402403
2090 39.7374575916010 split increased to 2 itime 714915
2092 Velocities reset to random values, time 143999.80
2093 acceleration/energy drift too large 11.7721173415737
2094 61.8532622946670 split increased to 2 itime 720375
2096 acceleration/energy drift too large 3.70274110107479
2097 21.9857487962291 split increased to 2 itime 722176
2099 acceleration/energy drift too large 6.26956204105007
2100 18.1888778825175 split increased to 2 itime 722412
2102 acceleration/energy drift too large 3.83337534381826
2103 16.1663806086950 split increased to 2 itime 722434
2105 acceleration/energy drift too large 2.67514962704550
2106 12.1138854183229 split increased to 2 itime 722645
2108 acceleration/energy drift too large 3.26167804903766
2109 15.9652226001032 split increased to 2 itime 725084
2111 acceleration/energy drift too large 2.69902770844230
2112 10.2317190459437 split increased to 2 itime 726352
2114 acceleration/energy drift too large 2.38106510395763
2115 12.0097362460579 split increased to 2 itime 728124
2117 acceleration/energy drift too large 4.09097377768023
2118 12.2733137023295 split increased to 2 itime 729076
2120 acceleration/energy drift too large 2.00623181758130
2121 11.1813434073448 split increased to 2 itime 729805
2123 acceleration/energy drift too large 1.81746814142411
2124 12.1270189782978 split increased to 2 itime 729927
2126 Velocities reset to random values, time 145999.80
2127 acceleration/energy drift too large 6.30171898653417
2128 26.9332205320552 split increased to 2 itime 730448
2130 acceleration/energy drift too large 4.09789844919381
2131 12.0417552342048 split increased to 2 itime 731145
2133 acceleration/energy drift too large 2.73308834492697
2134 16.2661868478427 split increased to 2 itime 731362
2136 acceleration/energy drift too large 9.27944111411627
2137 46.3391757629225 split increased to 2 itime 732256
2139 acceleration/energy drift too large 1.94236498933447
2140 12.4101487281980 split increased to 2 itime 732257
2142 acceleration/energy drift too large 5.50306040868782
2143 17.9944901353772 split increased to 2 itime 732581
2145 acceleration/energy drift too large 2.70798748275415
2146 16.5384327302314 split increased to 2 itime 732760
2148 acceleration/energy drift too large 5.20603024460984
2149 14.8024244230431 split increased to 2 itime 735555
2151 Velocities reset to random values, time 147999.80
2152 acceleration/energy drift too large 4.51935684389718
2153 11.2060039808851 split increased to 2 itime 746862
2155 acceleration/energy drift too large 7.57723771632449
2156 27.5655099497784 split increased to 2 itime 747831
2158 acceleration/energy drift too large 6.70692765878672
2159 20.1428183704622 split increased to 2 itime 749480
2161 Velocities reset to random values, time 149999.80
2162 acceleration/energy drift too large 2.95871265869162
2163 19.6753677498138 split increased to 2 itime 752117
2165 acceleration/energy drift too large 10.0761219189002
2166 49.4993481507667 split increased to 2 itime 753329
2168 acceleration/energy drift too large 4.68108098859650
2169 23.2541412083268 split increased to 2 itime 753335
2171 acceleration/energy drift too large 7.82483812264385
2172 26.6090083172844 split increased to 2 itime 755256
2174 acceleration/energy drift too large 6.30043786410311
2175 25.8970084708371 split increased to 2 itime 755471
2177 acceleration/energy drift too large 4.81037887981775
2178 10.8554679887815 split increased to 2 itime 755613
2180 acceleration/energy drift too large 5.95694658496908
2181 15.1630153272357 split increased to 2 itime 758237
2183 acceleration/energy drift too large 4.30210782789837
2184 12.6008300192189 split increased to 2 itime 758456
2186 acceleration/energy drift too large 5.09699013416595
2187 12.6372021157292 split increased to 2 itime 758906
2189 acceleration/energy drift too large 4.95511357209333
2190 19.8205842668419 split increased to 2 itime 759379
2192 acceleration/energy drift too large 1.44703519904851
2193 12.2631942864162 split increased to 2 itime 759380
2195 Velocities reset to random values, time 151999.80
2196 acceleration/energy drift too large 3.86804444739608
2197 13.2881999627374 split increased to 2 itime 760540
2199 acceleration/energy drift too large 3.93152273863088
2200 11.1882483230881 split increased to 2 itime 760590
2202 acceleration/energy drift too large 4.32853759670472
2203 10.9617936057278 split increased to 2 itime 760876
2205 acceleration/energy drift too large 8.98124740107984
2206 33.0041095210235 split increased to 2 itime 761256
2208 acceleration/energy drift too large 6.47115509271955
2209 28.9900994753856 split increased to 2 itime 761762
2211 acceleration/energy drift too large 7.42242698149734
2212 25.9057091698444 split increased to 2 itime 763038
2214 acceleration/energy drift too large 4.54022908914888
2215 12.1102826558000 split increased to 2 itime 763134
2217 acceleration/energy drift too large 10.3421119805922
2218 54.2807901391931 split increased to 2 itime 764218
2220 acceleration/energy drift too large 6.23713027726598
2221 20.1092406564759 split increased to 2 itime 766353
2223 acceleration/energy drift too large 5.98697107122912
2224 25.5299170773581 split increased to 2 itime 766998
2226 acceleration/energy drift too large 7.46756174010912
2227 24.2131948282495 split increased to 2 itime 769359
2229 acceleration/energy drift too large 5.80770424804647
2230 15.7271064834330 split increased to 2 itime 769535
2232 Velocities reset to random values, time 153999.80
2233 acceleration/energy drift too large 3.77980028408596
2234 16.3210699451899 split increased to 2 itime 770383
2236 acceleration/energy drift too large 5.40141839583742
2237 14.7181677295055 split increased to 2 itime 771003
2239 acceleration/energy drift too large 5.77936597013653
2240 15.2383364672246 split increased to 2 itime 773845
2242 acceleration/energy drift too large 2.73291905596801
2243 11.9577963816351 split increased to 2 itime 778857
2245 Velocities reset to random values, time 155999.80
2246 acceleration/energy drift too large 11.7640147461158
2247 62.2040647539116 split increased to 2 itime 780483
2249 acceleration/energy drift too large 4.96581771860312
2250 11.1091968067813 split increased to 2 itime 787610
2252 Velocities reset to random values, time 157999.80
2253 acceleration/energy drift too large 2.56709627090463
2254 13.1676750619354 split increased to 2 itime 795440
2256 acceleration/energy drift too large 6.24999496939122
2257 19.4944290191357 split increased to 2 itime 796413
2259 acceleration/energy drift too large 2.46803050969701
2260 10.6672184459973 split increased to 2 itime 796669
2262 acceleration/energy drift too large 5.65438322951697
2263 20.1889331273561 split increased to 2 itime 797737
2265 acceleration/energy drift too large 7.21842618244476
2266 16.2493068405891 split increased to 2 itime 798946
2268 Velocities reset to random values, time 159999.80
2269 REMD synchro at 800000
2270 ntwx_cache 1 1 1 1 1 1 1 1
2272 REMD gather times= 285.757812500000 0.000000000000000E+000
2273 REMD writing rst time= 0.000000000000000E+000
2274 REMD writing traj time= 3.906250000000000E-003
2276 ACC 1 250.00000 0.31250 16
2277 ACC 2 260.00000 0.31250 16
2278 ACC 3 270.00000 0.06250 16
2279 ACC 4 280.00000 0.74359 39
2280 REMD scatter time= 0.000000000000000E+000
2281 REMD exchange time= 3.906250000000000E-003
2282 acceleration/energy drift too large 2.17539362802573
2283 12.5512201940332 split increased to 2 itime 800073
2285 acceleration/energy drift too large 8.43898716212119
2286 16.0771808267397 split increased to 2 itime 800258
2288 acceleration/energy drift too large 4.76570378714015
2289 16.1423908929987 split increased to 2 itime 803728
2291 acceleration/energy drift too large 4.74616783083488
2292 16.6418700693617 split increased to 2 itime 804198
2294 acceleration/energy drift too large 6.79030300544150
2295 23.9206393800696 split increased to 2 itime 805130
2297 acceleration/energy drift too large 4.62432379739605
2298 15.0426138899308 split increased to 2 itime 806760
2300 acceleration/energy drift too large 10.6068957378003
2301 24.6820243095101 split increased to 2 itime 806987
2303 acceleration/energy drift too large 4.83576006191019
2304 14.3066070908599 split increased to 2 itime 808998
2306 Velocities reset to random values, time 161999.80
2307 acceleration/energy drift too large 10.8853254657301
2308 54.1273329813965 split increased to 2 itime 810971
2310 acceleration/energy drift too large 4.53936845692511
2311 24.3998561385874 split increased to 2 itime 813416
2313 acceleration/energy drift too large 2.00146474765907
2314 12.9181144375591 split increased to 2 itime 813499
2316 acceleration/energy drift too large 3.57707350019532
2317 24.8682544643142 split increased to 2 itime 816251
2319 acceleration/energy drift too large 3.44809577831474
2320 21.5634110551467 split increased to 2 itime 816534
2322 acceleration/energy drift too large 10.9543391299600
2323 68.4465446068496 split increased to 2 itime 818144
2325 acceleration/energy drift too large 5.32441351691723
2326 12.1120016495625 split increased to 2 itime 819080
2328 Velocities reset to random values, time 163999.80
2329 acceleration/energy drift too large 5.39991149265490
2330 17.2277947644528 split increased to 2 itime 820063
2332 acceleration/energy drift too large 1.77314356133966
2333 14.9633963711270 split increased to 2 itime 820064
2335 acceleration/energy drift too large 4.72602817543723
2336 10.9256019375356 split increased to 2 itime 820536
2338 acceleration/energy drift too large 2.58402941216628
2339 13.1875737053157 split increased to 2 itime 821962
2341 acceleration/energy drift too large 2.59316645189961
2342 11.8150831444866 split increased to 2 itime 822008
2344 acceleration/energy drift too large 7.84009241952735
2345 24.2658608702363 split increased to 2 itime 822103
2347 acceleration/energy drift too large 5.40319326930534
2348 11.8982735402260 split increased to 2 itime 828348
2350 Velocities reset to random values, time 165999.80
2351 acceleration/energy drift too large 6.71875130754419
2352 25.2611187087503 split increased to 2 itime 831456
2354 acceleration/energy drift too large 4.75516614909809
2355 10.9424768668879 split increased to 2 itime 834717
2357 acceleration/energy drift too large 6.34497564015413
2358 13.1115145670315 split increased to 2 itime 835201
2360 acceleration/energy drift too large 9.00927314031548
2361 40.7609719260337 split increased to 2 itime 839087
2363 acceleration/energy drift too large 1.22659978428022
2364 12.5016354638147 split increased to 2 itime 839088
2366 acceleration/energy drift too large 6.03700234552312
2367 30.5646722275483 split increased to 2 itime 839615
2369 Velocities reset to random values, time 167999.80
2370 acceleration/energy drift too large 7.10747507063090
2371 25.3635534227041 split increased to 2 itime 841100
2373 acceleration/energy drift too large 8.32288501793419
2374 34.6701853060050 split increased to 2 itime 844191
2376 acceleration/energy drift too large 9.99478444587331
2377 48.9481013666828 split increased to 2 itime 845529
2379 acceleration/energy drift too large 1.55884572897033
2380 12.5580476891549 split increased to 2 itime 846633
2382 acceleration/energy drift too large 6.19247638241802
2383 18.6356054457107 split increased to 2 itime 846822
2385 acceleration/energy drift too large 4.44580831767416
2386 13.3168174221503 split increased to 2 itime 848773
2388 Velocities reset to random values, time 169999.80
2389 acceleration/energy drift too large 5.12667595074069
2390 18.1083848008558 split increased to 2 itime 851129
2392 acceleration/energy drift too large 5.31495230794195
2393 17.2173388901390 split increased to 2 itime 853536
2395 acceleration/energy drift too large 3.98424321291486
2396 11.2007054137181 split increased to 2 itime 856516
2398 acceleration/energy drift too large 5.94878179603460
2399 22.5719085136287 split increased to 2 itime 857147
2401 acceleration/energy drift too large 6.57095914763455
2402 24.4479957178359 split increased to 2 itime 858182
2404 acceleration/energy drift too large 15.3232982653803
2405 94.3096408953427 split increased to 2 itime 858464
2407 acceleration/energy drift too large 2.59847752037541
2408 11.3246345994573 split increased to 4 itime 858464
2410 Velocities reset to random values, time 171999.80
2411 acceleration/energy drift too large 5.86756542175849
2412 21.7992406500632 split increased to 2 itime 864829
2414 acceleration/energy drift too large 10.4436714273162
2415 27.5466902558856 split increased to 2 itime 865917
2417 acceleration/energy drift too large 11.0395332028414
2418 47.1948502836328 split increased to 2 itime 865988
2420 acceleration/energy drift too large 3.89956981575038
2421 16.9814889591811 split increased to 2 itime 868423
2423 Velocities reset to random values, time 173999.80
2424 acceleration/energy drift too large 10.5985918498050
2425 44.4108923204752 split increased to 2 itime 871992
2427 acceleration/energy drift too large 8.13458200903626
2428 33.7407162724200 split increased to 2 itime 872087
2430 acceleration/energy drift too large 11.8357510065204
2431 52.5074558124040 split increased to 2 itime 873183
2433 acceleration/energy drift too large 2.92477123284909
2434 13.2448634858232 split increased to 4 itime 873183
2436 acceleration/energy drift too large 13.7853538755129
2437 70.7123452348024 split increased to 2 itime 873556
2439 acceleration/energy drift too large 4.96866389423669
2440 17.3093549158449 split increased to 2 itime 874158
2442 acceleration/energy drift too large 4.58459324574727
2443 11.4561303759212 split increased to 2 itime 875643
2445 acceleration/energy drift too large 10.6717496401822
2446 54.4071662121665 split increased to 2 itime 877229
2448 acceleration/energy drift too large 2.00786172593375
2449 11.1712743875438 split increased to 2 itime 878489
2451 Velocities reset to random values, time 175999.80
2452 acceleration/energy drift too large 5.26879753513507
2453 14.4381583717057 split increased to 2 itime 882787
2455 acceleration/energy drift too large 5.55233467491308
2456 23.6300250093994 split increased to 2 itime 882907
2458 acceleration/energy drift too large 4.70041044413669
2459 10.9848991926025 split increased to 2 itime 884645
2461 acceleration/energy drift too large 4.94437942485239
2462 11.7892974456294 split increased to 2 itime 884751
2464 acceleration/energy drift too large 4.95630064513139
2465 18.4719051548976 split increased to 2 itime 886382
2467 Velocities reset to random values, time 177999.80
2468 acceleration/energy drift too large 1.96044152101068
2469 10.6558465484199 split increased to 2 itime 893369
2471 acceleration/energy drift too large 6.02734564193341
2472 12.1338237904880 split increased to 2 itime 893424
2474 acceleration/energy drift too large 2.40096382265142
2475 15.4450431909484 split increased to 2 itime 897886
2477 Velocities reset to random values, time 179999.80
2478 REMD synchro at 900000
2479 ntwx_cache 1 1 1 1 1 1 1 1
2481 REMD gather times= 321.726562500000 0.000000000000000E+000
2482 REMD writing rst time= 0.000000000000000E+000
2483 REMD writing traj time= 3.906250000000000E-003
2485 ACC 1 250.00000 0.38889 18
2486 ACC 2 260.00000 0.27778 18
2487 ACC 3 270.00000 0.05556 18
2488 ACC 4 280.00000 0.72093 43
2489 REMD scatter time= 0.000000000000000E+000
2490 REMD exchange time= 3.906250000000000E-003
2491 acceleration/energy drift too large 5.71514740344568
2492 13.6281022847843 split increased to 2 itime 901782
2494 acceleration/energy drift too large 10.9934125524854
2495 50.2920299901713 split increased to 2 itime 902127
2497 acceleration/energy drift too large 4.92210231899982
2498 12.0766504648517 split increased to 2 itime 902804
2500 acceleration/energy drift too large 5.06414109114000
2501 14.2657111988921 split increased to 2 itime 905587
2503 acceleration/energy drift too large 8.80994117321351
2504 37.1826606402313 split increased to 2 itime 906631
2506 Velocities reset to random values, time 181999.80
2507 acceleration/energy drift too large 2.65597561486335
2508 11.0743041903160 split increased to 2 itime 912387
2510 acceleration/energy drift too large 6.92818824344209
2511 21.6155762558959 split increased to 2 itime 913588
2513 acceleration/energy drift too large 7.90083716565405
2514 24.8690866265602 split increased to 2 itime 917888
2516 acceleration/energy drift too large 5.72687020356758
2517 11.5825835742799 split increased to 2 itime 918816
2519 acceleration/energy drift too large 5.01468640740298
2520 19.8130402657057 split increased to 2 itime 918891
2522 acceleration/energy drift too large 4.34456565370958
2523 13.0765561632187 split increased to 2 itime 919091
2525 acceleration/energy drift too large 5.13617802622190
2526 29.7591878227575 split increased to 2 itime 919424
2528 acceleration/energy drift too large 2.42414098178573
2529 12.0654053523613 split increased to 2 itime 919803
2531 Velocities reset to random values, time 183999.80
2532 acceleration/energy drift too large 10.0299038928884
2533 36.9966299551508 split increased to 2 itime 921986
2535 acceleration/energy drift too large 9.45590486003000
2536 47.1828560890575 split increased to 2 itime 923509
2538 acceleration/energy drift too large 3.46040715411608
2539 12.7825352307440 split increased to 2 itime 924383
2541 acceleration/energy drift too large 3.80214408147408
2542 14.3969163375044 split increased to 2 itime 924843
2544 acceleration/energy drift too large 3.94481731359246
2545 11.9708459217980 split increased to 2 itime 926962
2547 acceleration/energy drift too large 6.74396860154954
2548 20.5349934875906 split increased to 2 itime 927389
2550 acceleration/energy drift too large 5.36040437534790
2551 24.0102532988524 split increased to 2 itime 928350
2553 acceleration/energy drift too large 9.40919850314354
2554 38.5645800820981 split increased to 2 itime 928389
2556 acceleration/energy drift too large 4.76092473844312
2557 22.0826209787343 split increased to 2 itime 928518
2559 acceleration/energy drift too large 5.08310445130870
2560 28.8011943712841 split increased to 2 itime 928698
2562 acceleration/energy drift too large 5.80923182526519
2563 19.9865900842357 split increased to 2 itime 928809
2565 acceleration/energy drift too large 5.05275172801476
2566 25.2725941418263 split increased to 2 itime 929248
2568 acceleration/energy drift too large 5.09103105832141
2569 15.0930332101291 split increased to 2 itime 929703
2571 Velocities reset to random values, time 185999.80
2572 acceleration/energy drift too large 4.64506418891334
2573 11.9026814324449 split increased to 2 itime 933499
2575 acceleration/energy drift too large 4.89490435290292
2576 12.4256492154126 split increased to 2 itime 933508
2578 acceleration/energy drift too large 11.5212392174343
2579 49.0721979383186 split increased to 2 itime 934307
2581 acceleration/energy drift too large 7.96207446992124
2582 15.3971126015964 split increased to 2 itime 934441
2584 acceleration/energy drift too large 5.18789351652513
2585 31.8563691834639 split increased to 2 itime 938672
2587 acceleration/energy drift too large 4.69739470897338
2588 19.5092742586902 split increased to 2 itime 938686
2590 acceleration/energy drift too large 11.1361674824060
2591 44.5748378770871 split increased to 2 itime 939647
2593 acceleration/energy drift too large 2.74764415959506
2594 11.0611121170992 split increased to 4 itime 939647
2596 Velocities reset to random values, time 187999.80
2597 acceleration/energy drift too large 2.27413896383589
2598 11.5024099975308 split increased to 2 itime 941508
2600 acceleration/energy drift too large 6.40475883836654
2601 19.1225403660707 split increased to 2 itime 943926
2603 acceleration/energy drift too large 4.46571535199885
2604 12.3810367292577 split increased to 2 itime 946426
2606 acceleration/energy drift too large 4.66958758076823
2607 19.0846618206654 split increased to 2 itime 948340
2609 Velocities reset to random values, time 189999.80
2610 acceleration/energy drift too large 4.87691136276983
2611 14.4578093291878 split increased to 2 itime 951179
2613 acceleration/energy drift too large 5.51055206171708
2614 16.7823616387057 split increased to 2 itime 951448
2616 acceleration/energy drift too large 4.80780851227342
2617 13.8720171936123 split increased to 2 itime 952275
2619 acceleration/energy drift too large 4.95496922715254
2620 14.4503327277080 split increased to 2 itime 954159
2622 acceleration/energy drift too large 4.87417505689391
2623 14.0978061532570 split increased to 2 itime 955139
2625 acceleration/energy drift too large 1.32913652719646
2626 12.0248997075978 split increased to 2 itime 955559
2628 acceleration/energy drift too large 4.94437217115836
2629 15.1485453190180 split increased to 2 itime 955816
2631 acceleration/energy drift too large 6.43614691215217
2632 21.6696205930902 split increased to 2 itime 956623
2634 acceleration/energy drift too large 4.25494956403097
2635 11.6022676388064 split increased to 2 itime 957405
2637 acceleration/energy drift too large 4.76867939612087
2638 11.3814293536384 split increased to 2 itime 958018
2640 acceleration/energy drift too large 8.84942061184892
2641 34.1755546882128 split increased to 2 itime 959420
2643 acceleration/energy drift too large 3.84994618386009
2644 15.8673493830940 split increased to 2 itime 959561
2646 Velocities reset to random values, time 191999.80
2647 acceleration/energy drift too large 8.51609012287771
2648 31.2851806537769 split increased to 2 itime 963053
2650 acceleration/energy drift too large 10.3565107371589
2651 51.5577138722102 split increased to 2 itime 963965
2653 acceleration/energy drift too large 1.95439585727398
2654 16.5425532816246 split increased to 2 itime 963966
2656 acceleration/energy drift too large 5.84603437431627
2657 16.6630630274481 split increased to 2 itime 964164
2659 acceleration/energy drift too large 4.60125269606814
2660 14.9317723579277 split increased to 2 itime 967356
2662 acceleration/energy drift too large 3.41607134380413
2663 11.1938277310468 split increased to 2 itime 968887
2665 acceleration/energy drift too large 9.05477707984093
2666 40.5892523854984 split increased to 2 itime 969426
2668 acceleration/energy drift too large 2.77507712893320
2669 10.1750067425536 split increased to 2 itime 969764
2671 Velocities reset to random values, time 193999.80
2672 acceleration/energy drift too large 8.57342296852187
2673 36.7722986794712 split increased to 2 itime 972239
2675 acceleration/energy drift too large 6.91064120278179
2676 18.0600009642599 split increased to 2 itime 972258
2678 acceleration/energy drift too large 6.48360577350393
2679 16.9829324245738 split increased to 2 itime 973342
2681 acceleration/energy drift too large 4.78972752386392
2682 10.6220153153136 split increased to 2 itime 973986
2684 acceleration/energy drift too large 3.28832108089874
2685 22.9509737252149 split increased to 2 itime 975801
2687 acceleration/energy drift too large 4.63706471648646
2688 11.9541075525664 split increased to 2 itime 976328
2690 acceleration/energy drift too large 7.30805720623818
2691 17.0680761034722 split increased to 2 itime 977449
2693 acceleration/energy drift too large 6.63698263551059
2694 14.8615448557323 split increased to 2 itime 978019
2696 acceleration/energy drift too large 5.67057160442331
2697 14.3906590101232 split increased to 2 itime 979815
2699 Velocities reset to random values, time 195999.80
2700 acceleration/energy drift too large 2.15180477706187
2701 15.5910126299132 split increased to 2 itime 980342
2703 acceleration/energy drift too large 4.99516807130371
2704 12.9013116454762 split increased to 2 itime 984051
2706 acceleration/energy drift too large 4.18309973862553
2707 16.1730859230227 split increased to 2 itime 984907
2709 acceleration/energy drift too large 6.10995474218833
2710 24.8652003909388 split increased to 2 itime 985070
2712 acceleration/energy drift too large 5.37838485287153
2713 20.6681682777983 split increased to 2 itime 985803
2715 acceleration/energy drift too large 6.47786813756541
2716 11.2236387252308 split increased to 2 itime 986211
2718 acceleration/energy drift too large 4.50953117326919
2719 10.2381949366250 split increased to 2 itime 988947
2721 acceleration/energy drift too large 6.74986184599623
2722 38.1406487957218 split increased to 2 itime 989437
2724 acceleration/energy drift too large 3.05586682844131
2725 14.6533057846227 split increased to 2 itime 989465
2727 Velocities reset to random values, time 197999.80
2728 acceleration/energy drift too large 7.28658279620935
2729 27.1283450743741 split increased to 2 itime 990299
2731 acceleration/energy drift too large 5.74247445547823
2732 15.5650690443904 split increased to 2 itime 991006
2734 acceleration/energy drift too large 6.29556445663644
2735 18.4170510383811 split increased to 2 itime 992407
2737 acceleration/energy drift too large 8.47176310989947
2738 28.6653055426449 split increased to 2 itime 995217
2740 acceleration/energy drift too large 4.84497751633978
2741 16.2830959517259 split increased to 2 itime 997879
2743 acceleration/energy drift too large 3.61226458022945
2744 10.7417405920948 split increased to 2 itime 998715
2746 acceleration/energy drift too large 6.28375339113309
2747 15.5533713623975 split increased to 2 itime 999578
2749 acceleration/energy drift too large 4.86184466154491
2750 14.1794175822057 split increased to 2 itime 999875
2752 Velocities reset to random values, time 199999.80
2753 REMD synchro at 1000000
2754 ntwx_cache 1 1 1 1 1 1 1 1
2756 writing restart at the end of run
2759 =================================== Timing ===================================
2761 MD calculations setup: 1.17188E-02
2762 Energy & gradient evaluation: 3.36117E+02
2763 Stochastic MD setup: 0.00000E+00
2764 Stochastic MD step setup: 0.00000E+00
2765 MD steps: 3.57406E+02
2768 ============================ End of MD calculation ===========================
2769 CG processor 0 is finishing work.
2770 Total wall clock time 357.441406250000 sec