1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1L2Y_REMD.inp
5 Output file : 1L2Y_REMD.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 16
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 3.515625000000000E-002
297 i2rep 1 2 3 4 5 6 7 8
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 4.687500000000000E-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= 36.2500000000000 0.000000000000000E+000
705 REMD writing rst time= 3.906250000000000E-003
706 REMD writing traj time= 0.000000000000000E+000
708 ACC 1 250.00000 0.00000 1
709 ACC 2 260.00000 1.00000 1
710 ACC 3 270.00000 0.00000 1
711 ACC 4 280.00000 1.00000 1
712 ACC 5 290.00000 0.00000 1
713 ACC 6 300.00000 1.00000 1
714 ACC 7 310.00000 0.00000 1
715 REMD scatter time= 0.000000000000000E+000
716 REMD exchange time= 3.906250000000000E-003
717 acceleration/energy drift too large 4.17934371249592
718 10.2087980556613 split increased to 2 itime 101423
720 acceleration/energy drift too large 6.71902465393580
721 21.3954448227706 split increased to 2 itime 103088
723 acceleration/energy drift too large 4.14212052145930
724 10.2477771121734 split increased to 2 itime 103265
726 acceleration/energy drift too large 2.86270849799843
727 16.9928188701110 split increased to 2 itime 106414
729 acceleration/energy drift too large 4.53177559730538
730 11.4104194143493 split increased to 2 itime 106443
732 acceleration/energy drift too large 4.18378287308024
733 14.5005011242331 split increased to 2 itime 108779
735 acceleration/energy drift too large 3.22598315055832
736 12.6610528117019 split increased to 2 itime 108794
738 acceleration/energy drift too large 6.46842098075620
739 29.2446490055127 split increased to 2 itime 109179
741 acceleration/energy drift too large 7.33198987418711
742 23.8784665864745 split increased to 2 itime 109588
744 Velocities reset to random values, time 21999.80
745 acceleration/energy drift too large 12.5936324735008
746 87.4904660594213 split increased to 2 itime 113586
748 acceleration/energy drift too large 9.96659194231295
749 46.1392240601901 split increased to 2 itime 116192
751 acceleration/energy drift too large 11.8914785394874
752 59.8677405548742 split increased to 2 itime 116349
754 acceleration/energy drift too large 5.74898746466435
755 19.5388584806490 split increased to 2 itime 116536
757 Velocities reset to random values, time 23999.80
758 acceleration/energy drift too large 5.27745777452504
759 31.1714351371525 split increased to 2 itime 120098
761 acceleration/energy drift too large 3.74543181540312
762 11.4501789286516 split increased to 2 itime 121372
764 acceleration/energy drift too large 3.42803679687951
765 10.4959823465339 split increased to 2 itime 122933
767 acceleration/energy drift too large 3.49991890383070
768 10.5249566301708 split increased to 2 itime 125013
770 acceleration/energy drift too large 1.62769767300833
771 10.2654135133016 split increased to 2 itime 125778
773 acceleration/energy drift too large 8.02663035272936
774 28.7121451621578 split increased to 2 itime 127472
776 acceleration/energy drift too large 5.76835440350828
777 16.2551352006392 split increased to 2 itime 128267
779 Velocities reset to random values, time 25999.80
780 acceleration/energy drift too large 4.26687635787808
781 21.0554157683873 split increased to 2 itime 130149
783 acceleration/energy drift too large 5.75196353669746
784 21.0282115191182 split increased to 2 itime 131582
786 acceleration/energy drift too large 5.71225739264991
787 17.4431655364789 split increased to 2 itime 134927
789 acceleration/energy drift too large 5.19150413007089
790 12.5228239503872 split increased to 2 itime 136152
792 acceleration/energy drift too large 4.10344093002948
793 10.1974794364621 split increased to 2 itime 136201
795 acceleration/energy drift too large 8.33484155957757
796 32.3010736264777 split increased to 2 itime 138680
798 acceleration/energy drift too large 9.95247089094314
799 48.7767668973380 split increased to 2 itime 139931
801 acceleration/energy drift too large 5.38344665405407
802 14.7640285789114 split increased to 2 itime 139971
804 Velocities reset to random values, time 27999.80
805 acceleration/energy drift too large 6.92454139115629
806 21.1486706765611 split increased to 2 itime 145643
808 acceleration/energy drift too large 4.86579607797770
809 10.9031578146394 split increased to 2 itime 145684
811 acceleration/energy drift too large 10.4049227474072
812 50.4461596058441 split increased to 2 itime 146872
814 acceleration/energy drift too large 9.66912720741505
815 40.2511172663848 split increased to 2 itime 146885
817 acceleration/energy drift too large 4.10603477183141
818 10.2592827770631 split increased to 2 itime 147851
820 acceleration/energy drift too large 3.32786560673785
821 11.4343977501449 split increased to 2 itime 148254
823 acceleration/energy drift too large 7.13366226502833
824 19.3187834113476 split increased to 2 itime 149157
826 Velocities reset to random values, time 29999.80
827 acceleration/energy drift too large 8.61253430854444
828 27.5853218013283 split increased to 2 itime 150109
830 acceleration/energy drift too large 3.70094843167902
831 11.1574520571740 split increased to 2 itime 150644
833 acceleration/energy drift too large 9.27954411997396
834 42.8271931527937 split increased to 2 itime 152413
836 acceleration/energy drift too large 9.07358342527929
837 39.9592125188052 split increased to 2 itime 152606
839 acceleration/energy drift too large 12.3840314146633
840 80.9091265722396 split increased to 2 itime 152976
842 acceleration/energy drift too large 8.03674716703662
843 19.0423791109267 split increased to 2 itime 153496
845 acceleration/energy drift too large 10.9441731490924
846 70.7969532343361 split increased to 2 itime 154322
848 acceleration/energy drift too large 5.63538934002938
849 16.8810313722527 split increased to 2 itime 155330
851 acceleration/energy drift too large 9.12413362358831
852 38.5879973413810 split increased to 2 itime 156278
854 acceleration/energy drift too large 3.54884909974270
855 13.7105045875476 split increased to 2 itime 157041
857 acceleration/energy drift too large 5.59432418771144
858 21.9515384306560 split increased to 2 itime 157516
860 acceleration/energy drift too large 4.62578893816751
861 10.2865537213298 split increased to 2 itime 158062
863 acceleration/energy drift too large 4.11565656426364
864 12.0791912207021 split increased to 2 itime 158284
866 Velocities reset to random values, time 31999.80
867 acceleration/energy drift too large 7.53829684111133
868 23.7138416238186 split increased to 2 itime 162661
870 acceleration/energy drift too large 3.68039447986369
871 10.8493549903618 split increased to 2 itime 163128
873 acceleration/energy drift too large 4.73375232142101
874 22.3426085113575 split increased to 2 itime 164229
876 acceleration/energy drift too large 4.98108202510207
877 10.2970808837868 split increased to 2 itime 166483
879 acceleration/energy drift too large 2.38771188924716
880 12.4938234695248 split increased to 2 itime 169248
882 acceleration/energy drift too large 6.03612678738474
883 14.7485673123609 split increased to 2 itime 169388
885 acceleration/energy drift too large 4.81614016976549
886 13.3459720364540 split increased to 2 itime 169904
888 Velocities reset to random values, time 33999.80
889 acceleration/energy drift too large 11.1863120783663
890 59.7648057491176 split increased to 2 itime 170272
892 acceleration/energy drift too large 4.22635634892026
893 12.4173810129555 split increased to 2 itime 171250
895 acceleration/energy drift too large 6.51075905485718
896 29.3370933336613 split increased to 2 itime 172422
898 acceleration/energy drift too large 3.72436301158339
899 13.1813497433787 split increased to 2 itime 175901
901 acceleration/energy drift too large 6.49242466246178
902 22.4643419565737 split increased to 2 itime 177269
904 acceleration/energy drift too large 4.84403091443775
905 11.9269929781721 split increased to 2 itime 177607
907 acceleration/energy drift too large 5.45918271497128
908 14.6298238815097 split increased to 2 itime 178006
910 acceleration/energy drift too large 2.47703475420302
911 13.0691738661979 split increased to 2 itime 178182
913 Velocities reset to random values, time 35999.80
914 acceleration/energy drift too large 2.15267743115097
915 10.1387265435545 split increased to 2 itime 180802
917 acceleration/energy drift too large 6.00127006621709
918 21.4834057073722 split increased to 2 itime 181683
920 acceleration/energy drift too large 2.97774842526374
921 10.2972718822312 split increased to 2 itime 185454
923 acceleration/energy drift too large 8.33842833469842
924 35.4392209638254 split increased to 2 itime 187234
926 Velocities reset to random values, time 37999.80
927 acceleration/energy drift too large 2.11847635439945
928 12.5035198858907 split increased to 2 itime 191238
930 acceleration/energy drift too large 4.77203498579132
931 10.4110744029588 split increased to 2 itime 191912
933 acceleration/energy drift too large 4.54453027233017
934 10.0356167131970 split increased to 2 itime 196957
936 acceleration/energy drift too large 6.68580290496276
937 13.9181720836976 split increased to 2 itime 198376
939 Velocities reset to random values, time 39999.80
940 REMD synchro at 200000
941 ntwx_cache 1 1 1 1 1 1 1 1
943 REMD gather times= 71.6328125000000 0.000000000000000E+000
944 REMD writing rst time= 3.906250000000000E-003
945 REMD writing traj time= 0.000000000000000E+000
947 ACC 1 250.00000 0.50000 2
948 ACC 2 260.00000 0.50000 2
949 ACC 3 270.00000 0.50000 2
950 ACC 4 280.00000 0.50000 2
951 ACC 5 290.00000 0.50000 2
952 ACC 6 300.00000 1.00000 2
953 ACC 7 310.00000 0.00000 2
954 REMD scatter time= 0.000000000000000E+000
955 REMD exchange time= 3.906250000000000E-003
956 acceleration/energy drift too large 4.28824679374231
957 15.9024345396924 split increased to 2 itime 203955
959 acceleration/energy drift too large 11.5070215187700
960 49.0944611940841 split increased to 2 itime 206633
962 acceleration/energy drift too large 4.25420846851809
963 19.2618974919655 split increased to 2 itime 208677
965 Velocities reset to random values, time 41999.80
966 acceleration/energy drift too large 4.42756160603751
967 12.1432104892410 split increased to 2 itime 211054
969 acceleration/energy drift too large 3.93803017668554
970 12.9995639284346 split increased to 2 itime 211548
972 acceleration/energy drift too large 3.98219757951759
973 11.4387219238157 split increased to 2 itime 211794
975 acceleration/energy drift too large 6.74562724450386
976 23.7269067121340 split increased to 2 itime 211853
978 acceleration/energy drift too large 3.33375053166125
979 13.4060503272758 split increased to 2 itime 212010
981 acceleration/energy drift too large 5.54655824249891
982 13.6861742700047 split increased to 2 itime 212655
984 acceleration/energy drift too large 8.65875252931396
985 31.0592471454060 split increased to 2 itime 215653
987 acceleration/energy drift too large 2.38868921064322
988 11.8732731355337 split increased to 4 itime 215653
990 acceleration/energy drift too large 4.13861739703409
991 15.0393024187417 split increased to 2 itime 216215
993 acceleration/energy drift too large 13.0824596115316
994 87.3487656723842 split increased to 2 itime 216987
996 acceleration/energy drift too large 3.68471318880415
997 11.6022525949795 split increased to 2 itime 217361
999 acceleration/energy drift too large 4.29742192919371
1000 11.8243734314081 split increased to 2 itime 219180
1002 acceleration/energy drift too large 3.60721449790466
1003 23.9150932473967 split increased to 2 itime 219681
1005 Velocities reset to random values, time 43999.80
1006 acceleration/energy drift too large 3.33627355546214
1007 13.2219234916190 split increased to 2 itime 222420
1009 acceleration/energy drift too large 3.31828441589017
1010 29.9913316610760 split increased to 2 itime 223066
1012 acceleration/energy drift too large 6.76979229732437
1013 21.5348739163739 split increased to 2 itime 223479
1015 acceleration/energy drift too large 5.16129457674116
1016 20.3965539824570 split increased to 2 itime 224693
1018 acceleration/energy drift too large 5.94345605345744
1019 25.0442084158658 split increased to 2 itime 225774
1021 acceleration/energy drift too large 2.19690875631684
1022 10.3337725856093 split increased to 2 itime 226933
1024 acceleration/energy drift too large 4.91983141507266
1025 15.9760155346718 split increased to 2 itime 228380
1027 Velocities reset to random values, time 45999.80
1028 acceleration/energy drift too large 3.81815743649710
1029 22.9885068902762 split increased to 2 itime 232168
1031 acceleration/energy drift too large 14.6280804283543
1032 77.6150816283755 split increased to 2 itime 233797
1034 acceleration/energy drift too large 4.46407916101272
1035 14.0220478447880 split increased to 2 itime 234624
1037 acceleration/energy drift too large 8.38669704340697
1038 30.6877914748705 split increased to 2 itime 237454
1040 acceleration/energy drift too large 5.83294203262514
1041 15.7113320404459 split increased to 2 itime 238225
1043 acceleration/energy drift too large 5.16593393898979
1044 15.0638815553982 split increased to 2 itime 239998
1046 Velocities reset to random values, time 47999.80
1047 acceleration/energy drift too large 2.60154319186082
1048 13.9937996177110 split increased to 2 itime 241531
1050 acceleration/energy drift too large 10.7411187511044
1051 60.8617920579092 split increased to 2 itime 246833
1053 acceleration/energy drift too large 6.24387015903579
1054 15.0026009999250 split increased to 2 itime 247612
1056 acceleration/energy drift too large 5.68019416880620
1057 13.2409009172324 split increased to 2 itime 248111
1059 Velocities reset to random values, time 49999.80
1060 acceleration/energy drift too large 8.78619142759571
1061 31.2519959089914 split increased to 2 itime 254205
1063 acceleration/energy drift too large 3.85159761224106
1064 10.7656417127982 split increased to 2 itime 254594
1066 acceleration/energy drift too large 9.17368974856211
1067 36.4206673556135 split increased to 2 itime 254895
1069 acceleration/energy drift too large 4.84456685867435
1070 13.8725326375493 split increased to 2 itime 255628
1072 acceleration/energy drift too large 6.54801860403636
1073 18.1380505630310 split increased to 2 itime 256835
1075 acceleration/energy drift too large 8.47620465513786
1076 26.8763395361816 split increased to 2 itime 257154
1078 acceleration/energy drift too large 6.77275200180386
1079 20.3934307444220 split increased to 2 itime 257781
1081 Velocities reset to random values, time 51999.80
1082 acceleration/energy drift too large 5.38455873049256
1083 18.6281786760858 split increased to 2 itime 260481
1085 acceleration/energy drift too large 9.39511280682128
1086 38.9938405024220 split increased to 2 itime 261950
1088 acceleration/energy drift too large 12.1890674484274
1089 57.8722579331973 split increased to 2 itime 262599
1091 acceleration/energy drift too large 2.87448492185831
1092 13.0565962684112 split increased to 4 itime 262599
1094 acceleration/energy drift too large 7.13695485613170
1095 21.5710000974874 split increased to 2 itime 263935
1097 acceleration/energy drift too large 7.22276103168808
1098 34.4181620907440 split increased to 2 itime 265504
1100 acceleration/energy drift too large 6.32478469629741
1101 23.2737874831383 split increased to 2 itime 266930
1103 acceleration/energy drift too large 6.84338505557957
1104 19.9395841277614 split increased to 2 itime 267639
1106 acceleration/energy drift too large 4.63024762192930
1107 13.7573093042517 split increased to 2 itime 269217
1109 Velocities reset to random values, time 53999.80
1110 acceleration/energy drift too large 2.25320397614127
1111 11.8478041527716 split increased to 2 itime 270220
1113 acceleration/energy drift too large 7.00685372699434
1114 25.9882440028013 split increased to 2 itime 274882
1116 acceleration/energy drift too large 7.22794474084599
1117 25.1829590397158 split increased to 2 itime 275899
1119 acceleration/energy drift too large 3.65858900880943
1120 10.6803027612343 split increased to 2 itime 278246
1122 acceleration/energy drift too large 3.17624689500790
1123 10.9690809353355 split increased to 2 itime 279502
1125 Velocities reset to random values, time 55999.80
1126 acceleration/energy drift too large 1.79863713154959
1127 12.4632069041500 split increased to 2 itime 281270
1129 acceleration/energy drift too large 3.16595928584978
1130 10.6735486856110 split increased to 2 itime 281293
1132 acceleration/energy drift too large 2.37565360724797
1133 13.6376214050826 split increased to 2 itime 283255
1135 acceleration/energy drift too large 3.04916527479840
1136 26.9480351432954 split increased to 2 itime 283981
1138 acceleration/energy drift too large 13.5680119696879
1139 76.3612786268209 split increased to 2 itime 284175
1141 acceleration/energy drift too large 3.00470407019815
1142 11.0972901074148 split increased to 2 itime 288750
1144 Velocities reset to random values, time 57999.80
1145 acceleration/energy drift too large 4.02454396691891
1146 21.6905692442210 split increased to 2 itime 291083
1148 acceleration/energy drift too large 7.42776923705686
1149 24.0722374593027 split increased to 2 itime 291941
1151 acceleration/energy drift too large 4.92124715284875
1152 18.1955474023390 split increased to 2 itime 294963
1154 acceleration/energy drift too large 3.93874682963256
1155 11.5113196332049 split increased to 2 itime 296918
1157 acceleration/energy drift too large 12.6205498963897
1158 68.9121432190759 split increased to 2 itime 299075
1160 acceleration/energy drift too large 9.45492544046721
1161 39.0681713386836 split increased to 2 itime 299526
1163 Velocities reset to random values, time 59999.80
1164 REMD synchro at 300000
1165 ntwx_cache 1 1 1 1 1 1 1 1
1167 REMD gather times= 107.058593750000 0.000000000000000E+000
1168 REMD writing rst time= 7.812500000000000E-003
1169 REMD writing traj time= 0.000000000000000E+000
1171 ACC 1 250.00000 0.66667 3
1172 ACC 2 260.00000 0.33333 3
1173 ACC 3 270.00000 0.66667 3
1174 ACC 4 280.00000 0.66667 3
1175 ACC 5 290.00000 0.33333 3
1176 ACC 6 300.00000 0.66667 3
1177 ACC 7 310.00000 0.33333 3
1178 REMD scatter time= 0.000000000000000E+000
1179 REMD exchange time= 7.812500000000000E-003
1180 acceleration/energy drift too large 5.76936544439912
1181 19.0838779435693 split increased to 2 itime 307292
1183 acceleration/energy drift too large 6.90305132390753
1184 21.4154144608130 split increased to 2 itime 308276
1186 Velocities reset to random values, time 61999.80
1187 acceleration/energy drift too large 2.94760885377171
1188 15.4386292243471 split increased to 2 itime 311360
1190 acceleration/energy drift too large 2.41165370598991
1191 12.2434141324663 split increased to 2 itime 311480
1193 acceleration/energy drift too large 6.99410584472067
1194 22.9808829676835 split increased to 2 itime 313342
1196 acceleration/energy drift too large 7.07969477121063
1197 16.1706180624546 split increased to 2 itime 314959
1199 acceleration/energy drift too large 6.25608762218935
1200 12.4250953051804 split increased to 2 itime 315459
1202 acceleration/energy drift too large 5.56716554942433
1203 23.4944162459756 split increased to 2 itime 317171
1205 acceleration/energy drift too large 5.55987485028062
1206 23.3193498631511 split increased to 2 itime 317258
1208 acceleration/energy drift too large 7.95163098391601
1209 40.2389761023746 split increased to 2 itime 317622
1211 acceleration/energy drift too large 5.63336932172296
1212 14.1127001767200 split increased to 2 itime 318926
1214 Velocities reset to random values, time 63999.80
1215 acceleration/energy drift too large 5.91299826508205
1216 11.1698792473658 split increased to 2 itime 321219
1218 acceleration/energy drift too large 4.46986495027927
1219 10.0465175664051 split increased to 2 itime 321974
1221 acceleration/energy drift too large 10.0063886163363
1222 47.2945489425439 split increased to 2 itime 322064
1224 acceleration/energy drift too large 4.50368925438594
1225 28.3856583459787 split increased to 2 itime 323844
1227 acceleration/energy drift too large 5.98933767527289
1228 40.0269385902408 split increased to 2 itime 324390
1230 acceleration/energy drift too large 6.82610788042039
1231 26.0006192592772 split increased to 2 itime 324871
1233 acceleration/energy drift too large 10.4708996204285
1234 52.4128002579814 split increased to 2 itime 325665
1236 acceleration/energy drift too large 7.66818408696277
1237 16.0814352939357 split increased to 2 itime 326117
1239 acceleration/energy drift too large 5.09447694358737
1240 23.3205308830654 split increased to 2 itime 327162
1242 acceleration/energy drift too large 4.93335429189260
1243 28.8587935558088 split increased to 2 itime 327292
1245 acceleration/energy drift too large 2.61057471904166
1246 12.6833086117503 split increased to 2 itime 327539
1248 acceleration/energy drift too large 5.47936496964578
1249 13.8272217570640 split increased to 2 itime 328487
1251 acceleration/energy drift too large 5.88643914782038
1252 16.0333947116943 split increased to 2 itime 328830
1254 acceleration/energy drift too large 10.2075117133927
1255 51.4760148862040 split increased to 2 itime 329328
1257 Velocities reset to random values, time 65999.80
1258 acceleration/energy drift too large 4.43428343074383
1259 12.9512056957455 split increased to 2 itime 331742
1261 acceleration/energy drift too large 3.19664744121289
1262 11.7239798004026 split increased to 2 itime 334953
1264 acceleration/energy drift too large 5.20284873405150
1265 11.9361018491522 split increased to 2 itime 336287
1267 acceleration/energy drift too large 2.66363685028578
1268 14.6017396565994 split increased to 2 itime 337083
1270 acceleration/energy drift too large 4.95109641698009
1271 11.2154636116168 split increased to 2 itime 338537
1273 Velocities reset to random values, time 67999.80
1274 acceleration/energy drift too large 5.44026267651332
1275 14.3496217561171 split increased to 2 itime 340047
1277 acceleration/energy drift too large 2.01263067386562
1278 10.8671532628262 split increased to 2 itime 342581
1280 acceleration/energy drift too large 8.61317898527398
1281 30.6235392704475 split increased to 2 itime 349269
1283 acceleration/energy drift too large 9.89420317315765
1284 51.0051269275753 split increased to 2 itime 349526
1286 acceleration/energy drift too large 5.03302738459632
1287 18.8368804523889 split increased to 2 itime 349815
1289 Velocities reset to random values, time 69999.80
1290 acceleration/energy drift too large 6.59606917482428
1291 17.2536517404267 split increased to 2 itime 350100
1293 acceleration/energy drift too large 4.78053039774665
1294 10.4274173864602 split increased to 2 itime 351970
1296 acceleration/energy drift too large 6.95067850904211
1297 24.7393044179405 split increased to 2 itime 353518
1299 acceleration/energy drift too large 4.03958386714046
1300 11.4286935292646 split increased to 2 itime 356217
1302 acceleration/energy drift too large 4.61912784738001
1303 23.3572369875912 split increased to 2 itime 356886
1305 acceleration/energy drift too large 3.61505872305969
1306 19.4455036672013 split increased to 2 itime 356944
1308 acceleration/energy drift too large 2.83276363057936
1309 15.6321662877459 split increased to 2 itime 357001
1311 acceleration/energy drift too large 8.37568266882538
1312 32.2777779822318 split increased to 2 itime 358558
1314 acceleration/energy drift too large 7.18185132323563
1315 20.6675131489680 split increased to 2 itime 359143
1317 acceleration/energy drift too large 6.20671776204437
1318 19.0013985308463 split increased to 2 itime 359787
1320 Velocities reset to random values, time 71999.80
1321 acceleration/energy drift too large 9.45728833755205
1322 37.1229530509369 split increased to 2 itime 360555
1324 acceleration/energy drift too large 8.52665102263523
1325 35.2060697481260 split increased to 2 itime 361206
1327 acceleration/energy drift too large 4.12644521151061
1328 10.2869258408174 split increased to 2 itime 364669
1330 Velocities reset to random values, time 73999.80
1331 acceleration/energy drift too large 8.11105027161355
1332 32.5438994345134 split increased to 2 itime 371011
1334 acceleration/energy drift too large 5.00890145259808
1335 16.5721000703201 split increased to 2 itime 371176
1337 acceleration/energy drift too large 6.99009012371602
1338 31.7627073991357 split increased to 2 itime 373248
1340 acceleration/energy drift too large 4.56844413801394
1341 14.3264534407604 split increased to 2 itime 373927
1343 acceleration/energy drift too large 6.44664479643949
1344 24.4205951656303 split increased to 2 itime 375613
1346 acceleration/energy drift too large 7.40484306493608
1347 22.5021513642006 split increased to 2 itime 378056
1349 acceleration/energy drift too large 1.56122811670391
1350 10.5209018794363 split increased to 2 itime 378689
1352 acceleration/energy drift too large 2.35861964979222
1353 15.0654990189912 split increased to 2 itime 379566
1355 Velocities reset to random values, time 75999.80
1356 acceleration/energy drift too large 4.50462543022606
1357 17.5960110834887 split increased to 2 itime 383751
1359 acceleration/energy drift too large 4.05389495213893
1360 13.0961707200764 split increased to 2 itime 384500
1362 acceleration/energy drift too large 7.19255522414618
1363 22.4386816310292 split increased to 2 itime 385696
1365 acceleration/energy drift too large 3.24954463103647
1366 13.1039123071908 split increased to 2 itime 385824
1368 acceleration/energy drift too large 12.6920705333984
1369 73.5606911144577 split increased to 2 itime 387745
1371 Velocities reset to random values, time 77999.80
1372 acceleration/energy drift too large 2.81572366950123
1373 19.1846829792189 split increased to 2 itime 394020
1375 acceleration/energy drift too large 2.44020589120495
1376 12.4770843894376 split increased to 2 itime 394578
1378 acceleration/energy drift too large 2.38480239342895
1379 13.1199752968779 split increased to 2 itime 395603
1381 acceleration/energy drift too large 2.14106471026809
1382 11.1634238685845 split increased to 2 itime 399654
1384 acceleration/energy drift too large 3.87420983662142
1385 11.2328469509242 split increased to 2 itime 399688
1387 Velocities reset to random values, time 79999.80
1388 REMD synchro at 400000
1389 ntwx_cache 1 1 1 1 1 1 1 1
1391 REMD gather times= 142.460937500000 0.000000000000000E+000
1392 REMD writing rst time= 3.906250000000000E-003
1393 REMD writing traj time= 0.000000000000000E+000
1395 ACC 1 250.00000 0.50000 4
1396 ACC 2 260.00000 0.25000 4
1397 ACC 3 270.00000 0.75000 4
1398 ACC 4 280.00000 0.50000 4
1399 ACC 5 290.00000 0.50000 4
1400 ACC 6 300.00000 0.75000 4
1401 ACC 7 310.00000 0.25000 4
1402 REMD scatter time= 0.000000000000000E+000
1403 REMD exchange time= 3.906250000000000E-003
1404 acceleration/energy drift too large 3.62879063489745
1405 11.3726879107341 split increased to 2 itime 401911
1407 acceleration/energy drift too large 3.83128005380851
1408 18.8527185980173 split increased to 2 itime 404738
1410 acceleration/energy drift too large 6.84876763576455
1411 18.3076197665273 split increased to 2 itime 406320
1413 acceleration/energy drift too large 6.23893737344456
1414 29.7665884764159 split increased to 2 itime 409693
1416 Velocities reset to random values, time 81999.80
1417 acceleration/energy drift too large 6.94317789931435
1418 24.1562724402242 split increased to 2 itime 410157
1420 acceleration/energy drift too large 4.75038198608123
1421 12.6878147054932 split increased to 2 itime 413441
1423 acceleration/energy drift too large 5.00532861237243
1424 18.9801598917239 split increased to 2 itime 414423
1426 acceleration/energy drift too large 5.18387383172627
1427 21.5088212365371 split increased to 2 itime 416564
1429 acceleration/energy drift too large 2.09427561159459
1430 14.1458062716582 split increased to 2 itime 416565
1432 acceleration/energy drift too large 5.30026512972403
1433 20.3879466711402 split increased to 2 itime 416953
1435 acceleration/energy drift too large 4.94713599932680
1436 15.0961607089128 split increased to 2 itime 419770
1438 Velocities reset to random values, time 83999.80
1439 acceleration/energy drift too large 6.06698386898860
1440 41.4235383078940 split increased to 2 itime 422395
1442 acceleration/energy drift too large 4.83478667771307
1443 10.3982241143725 split increased to 2 itime 428203
1445 Velocities reset to random values, time 85999.80
1446 acceleration/energy drift too large 3.33031499015028
1447 12.3712866868007 split increased to 2 itime 431263
1449 acceleration/energy drift too large 3.63731165868643
1450 10.5860117716555 split increased to 2 itime 431264
1452 acceleration/energy drift too large 3.43252418253940
1453 19.3120911306159 split increased to 2 itime 431520
1455 acceleration/energy drift too large 6.19089250439513
1456 24.6808493067568 split increased to 2 itime 431888
1458 acceleration/energy drift too large 5.94335260798323
1459 24.5640816556562 split increased to 2 itime 434899
1461 acceleration/energy drift too large 5.06849058361980
1462 10.4508618168476 split increased to 2 itime 435111
1464 acceleration/energy drift too large 5.19278424714480
1465 10.0713148849589 split increased to 2 itime 436049
1467 acceleration/energy drift too large 2.53687049910824
1468 11.1471566685503 split increased to 2 itime 437055
1470 Velocities reset to random values, time 87999.80
1471 acceleration/energy drift too large 9.00832456281566
1472 39.0244773752017 split increased to 2 itime 444806
1474 acceleration/energy drift too large 5.27497464376322
1475 11.8638833534489 split increased to 2 itime 447593
1477 acceleration/energy drift too large 3.47720917348186
1478 25.8790276910957 split increased to 2 itime 447691
1480 acceleration/energy drift too large 2.60017122428666
1481 20.5146486423323 split increased to 2 itime 448342
1483 acceleration/energy drift too large 9.48862639957749
1484 40.4154214791140 split increased to 2 itime 448442
1486 acceleration/energy drift too large 4.48830883065839
1487 11.6300831685520 split increased to 2 itime 448501
1489 acceleration/energy drift too large 5.13540906115893
1490 11.5240066649228 split increased to 2 itime 449227
1492 acceleration/energy drift too large 2.22565326747554
1493 11.1672103491839 split increased to 2 itime 449455
1495 acceleration/energy drift too large 4.39111613417782
1496 12.0713376880061 split increased to 2 itime 449690
1498 Velocities reset to random values, time 89999.80
1499 acceleration/energy drift too large 5.36445562509416
1500 19.4441121126973 split increased to 2 itime 451379
1502 acceleration/energy drift too large 6.95633249178906
1503 29.7182246326064 split increased to 2 itime 452476
1505 acceleration/energy drift too large 3.67108792857462
1506 12.7522429307410 split increased to 2 itime 452653
1508 acceleration/energy drift too large 8.22307936059203
1509 31.4645878160414 split increased to 2 itime 452706
1511 acceleration/energy drift too large 6.51825635532967
1512 19.5578562273435 split increased to 2 itime 456623
1514 acceleration/energy drift too large 6.78884708645836
1515 19.4472101617543 split increased to 2 itime 459684
1517 Velocities reset to random values, time 91999.80
1518 acceleration/energy drift too large 4.19885871418896
1519 10.5858589940348 split increased to 2 itime 462258
1521 acceleration/energy drift too large 2.92341896885146
1522 10.7983323065448 split increased to 2 itime 462937
1524 acceleration/energy drift too large 5.15589362211029
1525 18.3776262233828 split increased to 2 itime 464260
1527 acceleration/energy drift too large 2.62737385810479
1528 10.1077466483483 split increased to 2 itime 467577
1530 Velocities reset to random values, time 93999.80
1531 acceleration/energy drift too large 9.10591682178211
1532 38.8790210821244 split increased to 2 itime 470167
1534 acceleration/energy drift too large 5.54950864457635
1535 12.0935023038862 split increased to 2 itime 471426
1537 acceleration/energy drift too large 9.61052374144209
1538 46.9876451162806 split increased to 2 itime 471744
1540 acceleration/energy drift too large 4.51650063737859
1541 12.7384117412545 split increased to 2 itime 473056
1543 acceleration/energy drift too large 4.70799033408715
1544 15.5766361938741 split increased to 2 itime 474164
1546 acceleration/energy drift too large 3.09210997329972
1547 10.4977372579611 split increased to 2 itime 475852
1549 acceleration/energy drift too large 4.50570283602948
1550 18.1087511162190 split increased to 2 itime 476809
1552 acceleration/energy drift too large 5.52211524590005
1553 14.0838327876463 split increased to 2 itime 476988
1555 acceleration/energy drift too large 5.95622977674675
1556 15.0147314011965 split increased to 2 itime 477585
1558 Velocities reset to random values, time 95999.80
1559 acceleration/energy drift too large 9.38485624893340
1560 41.8068523479410 split increased to 2 itime 480663
1562 acceleration/energy drift too large 7.36508291333001
1563 22.3162344905527 split increased to 2 itime 483142
1565 acceleration/energy drift too large 8.34760290628875
1566 23.7910379685211 split increased to 2 itime 483145
1568 acceleration/energy drift too large 8.86066980158030
1569 14.1228364413708 split increased to 2 itime 483146
1571 acceleration/energy drift too large 6.11327549291102
1572 21.7358547121937 split increased to 2 itime 485855
1574 acceleration/energy drift too large 4.09466359201451
1575 12.6956503200943 split increased to 2 itime 487185
1577 Velocities reset to random values, time 97999.80
1578 acceleration/energy drift too large 3.26034275292186
1579 21.3641759015587 split increased to 2 itime 490702
1581 acceleration/energy drift too large 4.43367129244187
1582 26.4213769321996 split increased to 2 itime 490784
1584 acceleration/energy drift too large 7.79181572774895
1585 32.2772462047394 split increased to 2 itime 491603
1587 acceleration/energy drift too large 1.92582148610853
1588 11.7245513224044 split increased to 2 itime 491604
1590 acceleration/energy drift too large 2.30333369906865
1591 11.0329965349217 split increased to 2 itime 492409
1593 acceleration/energy drift too large 4.24220102180116
1594 14.7825495861750 split increased to 2 itime 494352
1596 acceleration/energy drift too large 5.97163138457609
1597 19.7249168034969 split increased to 2 itime 499315
1599 Velocities reset to random values, time 99999.80
1600 REMD synchro at 500000
1601 ntwx_cache 1 1 1 1 1 1 1 1
1603 REMD gather times= 177.890625000000 0.000000000000000E+000
1604 REMD writing rst time= 0.000000000000000E+000
1605 REMD writing traj time= 0.000000000000000E+000
1607 ACC 1 250.00000 0.60000 5
1608 ACC 2 260.00000 0.20000 5
1609 ACC 3 270.00000 0.80000 5
1610 ACC 4 280.00000 0.60000 5
1611 ACC 5 290.00000 0.40000 5
1612 ACC 6 300.00000 0.80000 5
1613 ACC 7 310.00000 0.40000 5
1614 REMD scatter time= 0.000000000000000E+000
1615 REMD exchange time= 0.000000000000000E+000
1616 acceleration/energy drift too large 3.54654993979794
1617 10.1294432920121 split increased to 2 itime 501814
1619 acceleration/energy drift too large 2.88368437521047
1620 17.9740207617585 split increased to 2 itime 502248
1622 acceleration/energy drift too large 7.26855159994730
1623 21.5375041319412 split increased to 2 itime 503023
1625 acceleration/energy drift too large 6.07904638165784
1626 16.0765386608201 split increased to 2 itime 503731
1628 acceleration/energy drift too large 5.69478758956183
1629 15.8636472274129 split increased to 2 itime 503924
1631 acceleration/energy drift too large 10.1517184206382
1632 43.0925825052526 split increased to 2 itime 503966
1634 acceleration/energy drift too large 2.47781717835146
1635 12.6369948743116 split increased to 2 itime 508606
1637 acceleration/energy drift too large 2.67012964683161
1638 19.6419431994866 split increased to 2 itime 508664
1640 acceleration/energy drift too large 8.50516245159043
1641 34.1747543965554 split increased to 2 itime 508884
1643 acceleration/energy drift too large 4.13620135294329
1644 13.4805834430507 split increased to 2 itime 508886
1646 Velocities reset to random values, time 101999.80
1647 acceleration/energy drift too large 4.23150575951494
1648 12.5536747021630 split increased to 2 itime 512900
1650 acceleration/energy drift too large 8.18391125568681
1651 29.6931699220623 split increased to 2 itime 513094
1653 acceleration/energy drift too large 2.41319507479394
1654 13.5625796681227 split increased to 2 itime 513485
1656 acceleration/energy drift too large 1.96611909692508
1657 13.4623239783597 split increased to 2 itime 513486
1659 acceleration/energy drift too large 4.01402222912094
1660 10.0045183126524 split increased to 2 itime 516948
1662 acceleration/energy drift too large 4.78774367378956
1663 12.0221480935469 split increased to 2 itime 517105
1665 Velocities reset to random values, time 103999.80
1666 acceleration/energy drift too large 6.43392778749176
1667 30.6535820665798 split increased to 2 itime 520536
1669 acceleration/energy drift too large 2.37030054151480
1670 14.9183851901714 split increased to 2 itime 522416
1672 acceleration/energy drift too large 5.45933894403845
1673 14.0328995490404 split increased to 2 itime 522972
1675 acceleration/energy drift too large 8.13904495291572
1676 31.1855034483679 split increased to 2 itime 523169
1678 acceleration/energy drift too large 5.51917086691740
1679 13.0274334973776 split increased to 2 itime 523170
1681 acceleration/energy drift too large 5.30830497228993
1682 12.4517872663502 split increased to 2 itime 523732
1684 acceleration/energy drift too large 8.86575855584762
1685 32.8820262851625 split increased to 2 itime 524144
1687 acceleration/energy drift too large 5.95112699870173
1688 22.9514294170722 split increased to 2 itime 524300
1690 acceleration/energy drift too large 2.45427060917275
1691 10.5823226666443 split increased to 2 itime 524966
1693 acceleration/energy drift too large 7.36867132337760
1694 17.6015884792587 split increased to 2 itime 525376
1696 acceleration/energy drift too large 4.10055252504299
1697 16.7212432431455 split increased to 2 itime 526936
1699 acceleration/energy drift too large 6.25697723237914
1700 46.1790723352563 split increased to 2 itime 528267
1702 Velocities reset to random values, time 105999.80
1703 acceleration/energy drift too large 7.00217970555907
1704 24.9364648849732 split increased to 2 itime 530241
1706 acceleration/energy drift too large 4.88746332619350
1707 14.1904404801229 split increased to 2 itime 531808
1709 acceleration/energy drift too large 6.32739540759335
1710 10.2185677610189 split increased to 2 itime 535391
1712 acceleration/energy drift too large 5.54834625182724
1713 21.5047293749282 split increased to 2 itime 535612
1715 acceleration/energy drift too large 2.51451342054439
1716 13.8155316839765 split increased to 2 itime 536631
1718 acceleration/energy drift too large 1.92687141889596
1719 10.7287727804255 split increased to 2 itime 537826
1721 acceleration/energy drift too large 4.73306036237058
1722 11.2973421313719 split increased to 2 itime 539414
1724 acceleration/energy drift too large 3.13086907713985
1725 13.0322806533096 split increased to 2 itime 539833
1727 Velocities reset to random values, time 107999.80
1728 acceleration/energy drift too large 6.13901090925326
1729 16.6214672472706 split increased to 2 itime 540688
1731 acceleration/energy drift too large 4.89057930391504
1732 10.6467485205639 split increased to 2 itime 541382
1734 acceleration/energy drift too large 2.67983949492230
1735 10.2739115654202 split increased to 2 itime 542068
1737 acceleration/energy drift too large 3.95429020620563
1738 11.3589796386975 split increased to 2 itime 543809
1740 acceleration/energy drift too large 5.14807463247646
1741 12.8381638082321 split increased to 2 itime 544207
1743 acceleration/energy drift too large 5.00192717208461
1744 24.0124266753582 split increased to 2 itime 545448
1746 acceleration/energy drift too large 3.79751637323649
1747 11.0080432174300 split increased to 2 itime 546472
1749 acceleration/energy drift too large 5.83773224203629
1750 12.9933661936715 split increased to 2 itime 546603
1752 acceleration/energy drift too large 4.64078225548791
1753 16.3552003222609 split increased to 2 itime 549011
1755 acceleration/energy drift too large 4.89754292898799
1756 18.8058533552943 split increased to 2 itime 549072
1758 Velocities reset to random values, time 109999.80
1759 acceleration/energy drift too large 2.72842946824660
1760 10.1066686786438 split increased to 2 itime 552166
1762 acceleration/energy drift too large 2.45995995288942
1763 15.7745790477996 split increased to 2 itime 552578
1765 acceleration/energy drift too large 2.91324123250213
1766 10.3382167147394 split increased to 2 itime 553546
1768 acceleration/energy drift too large 5.72593577009804
1769 12.2178025953519 split increased to 2 itime 553742
1771 acceleration/energy drift too large 2.32348447860099
1772 12.8832003562691 split increased to 2 itime 554728
1774 acceleration/energy drift too large 2.65345228154351
1775 11.9350568091264 split increased to 2 itime 556097
1777 acceleration/energy drift too large 5.40593823492931
1778 18.0591145434685 split increased to 2 itime 556237
1780 acceleration/energy drift too large 2.48044627707574
1781 13.3451732568760 split increased to 2 itime 557523
1783 acceleration/energy drift too large 7.17238817481010
1784 20.8597683535904 split increased to 2 itime 558861
1786 acceleration/energy drift too large 4.16440538206498
1787 16.8634965495816 split increased to 2 itime 558958
1789 Velocities reset to random values, time 111999.80
1790 acceleration/energy drift too large 8.50162782931830
1791 34.4242066338458 split increased to 2 itime 560531
1793 acceleration/energy drift too large 5.96129782693190
1794 10.7992012905561 split increased to 2 itime 561508
1796 acceleration/energy drift too large 7.19540861290523
1797 14.9834344175174 split increased to 2 itime 561659
1799 acceleration/energy drift too large 2.55062521633187
1800 10.8182879824186 split increased to 2 itime 561938
1802 acceleration/energy drift too large 6.40921110041772
1803 19.6864190050583 split increased to 2 itime 563940
1805 acceleration/energy drift too large 3.07089535596161
1806 17.0208663558253 split increased to 2 itime 564149
1808 acceleration/energy drift too large 7.70813081060118
1809 24.9084979112389 split increased to 2 itime 565114
1811 acceleration/energy drift too large 9.51478299117786
1812 37.1779929889402 split increased to 2 itime 569115
1814 Velocities reset to random values, time 113999.80
1815 acceleration/energy drift too large 2.11338207942155
1816 14.4933323760914 split increased to 2 itime 570658
1818 acceleration/energy drift too large 1.44701745243612
1819 12.7158276311942 split increased to 2 itime 570659
1821 acceleration/energy drift too large 5.42855806390507
1822 10.8742475267334 split increased to 2 itime 570884
1824 acceleration/energy drift too large 4.40750343344509
1825 12.8537564003751 split increased to 2 itime 571770
1827 acceleration/energy drift too large 2.60357457143584
1828 12.0172387558219 split increased to 2 itime 572645
1830 acceleration/energy drift too large 4.28848790118803
1831 22.9797536450850 split increased to 2 itime 574630
1833 acceleration/energy drift too large 2.94107489869127
1834 14.7461231819051 split increased to 2 itime 575116
1836 acceleration/energy drift too large 4.76183281721667
1837 17.5066907884071 split increased to 2 itime 576450
1839 acceleration/energy drift too large 3.00658263891984
1840 16.5577826207041 split increased to 2 itime 576907
1842 acceleration/energy drift too large 4.02716639838540
1843 18.8375298065064 split increased to 2 itime 578113
1845 acceleration/energy drift too large 6.14155914498378
1846 21.8450504531363 split increased to 2 itime 578639
1848 acceleration/energy drift too large 3.25974255858672
1849 12.0624313444593 split increased to 2 itime 578938
1851 Velocities reset to random values, time 115999.80
1852 acceleration/energy drift too large 5.40949717213146
1853 10.9479542465665 split increased to 2 itime 580478
1855 acceleration/energy drift too large 4.32405326738603
1856 13.5297983710899 split increased to 2 itime 581250
1858 acceleration/energy drift too large 3.51821471873107
1859 21.2232918901982 split increased to 2 itime 581474
1861 acceleration/energy drift too large 5.15572924184785
1862 13.0842442905218 split increased to 2 itime 583124
1864 acceleration/energy drift too large 7.47881219708562
1865 20.8939361685842 split increased to 2 itime 584573
1867 acceleration/energy drift too large 2.61158613580691
1868 15.2064485792440 split increased to 2 itime 584705
1870 acceleration/energy drift too large 9.66270529177386
1871 47.1687598825487 split increased to 2 itime 585247
1873 acceleration/energy drift too large 3.99636043375173
1874 10.2474209124221 split increased to 2 itime 586145
1876 acceleration/energy drift too large 4.45149824304881
1877 11.7627802907390 split increased to 2 itime 586557
1879 acceleration/energy drift too large 2.27782238712532
1880 13.7626577018592 split increased to 2 itime 586858
1882 acceleration/energy drift too large 5.70052323789646
1883 20.0999924867676 split increased to 2 itime 589054
1885 Velocities reset to random values, time 117999.80
1886 acceleration/energy drift too large 4.25643984581520
1887 17.2027984357466 split increased to 2 itime 592670
1889 acceleration/energy drift too large 3.62273908146870
1890 10.2434900330675 split increased to 2 itime 592748
1892 acceleration/energy drift too large 7.01786000262888
1893 15.7131867482425 split increased to 2 itime 593138
1895 acceleration/energy drift too large 4.64471840380518
1896 11.4043754227864 split increased to 2 itime 593187
1898 acceleration/energy drift too large 5.18130550482570
1899 13.9974558926156 split increased to 2 itime 593233
1901 acceleration/energy drift too large 5.31136065250286
1902 11.0875910905249 split increased to 2 itime 594024
1904 acceleration/energy drift too large 6.29846923578178
1905 16.4509275451319 split increased to 2 itime 595029
1907 acceleration/energy drift too large 5.57681569412490
1908 14.1562832302298 split increased to 2 itime 598476
1910 Velocities reset to random values, time 119999.80
1911 REMD synchro at 600000
1912 ntwx_cache 1 1 1 1 1 1 1 1
1914 REMD gather times= 213.578125000000 0.000000000000000E+000
1915 REMD writing rst time= 0.000000000000000E+000
1916 REMD writing traj time= 3.906250000000000E-003
1918 ACC 1 250.00000 0.50000 6
1919 ACC 2 260.00000 0.16667 6
1920 ACC 3 270.00000 0.83333 6
1921 ACC 4 280.00000 0.50000 6
1922 ACC 5 290.00000 0.33333 6
1923 ACC 6 300.00000 0.83333 6
1924 ACC 7 310.00000 0.33333 6
1925 REMD scatter time= 0.000000000000000E+000
1926 REMD exchange time= 3.906250000000000E-003
1927 acceleration/energy drift too large 10.1826697391455
1928 41.7912454451226 split increased to 2 itime 605679
1930 acceleration/energy drift too large 2.08191847532473
1931 16.0499589327684 split increased to 2 itime 605806
1933 acceleration/energy drift too large 4.36542313451260
1934 11.1842159532898 split increased to 2 itime 607158
1936 acceleration/energy drift too large 4.05636278565401
1937 10.4811795051820 split increased to 2 itime 607409
1939 acceleration/energy drift too large 6.00755839767339
1940 22.7194391885864 split increased to 2 itime 609689
1942 Velocities reset to random values, time 121999.80
1943 acceleration/energy drift too large 5.26702643319799
1944 21.0188876596244 split increased to 2 itime 610980
1946 acceleration/energy drift too large 3.49993517070752
1947 14.9208667751879 split increased to 2 itime 611902
1949 acceleration/energy drift too large 5.30787101647502
1950 17.3073284456886 split increased to 2 itime 612610
1952 acceleration/energy drift too large 4.93408758467702
1953 13.8414734468874 split increased to 2 itime 614457
1955 acceleration/energy drift too large 5.81231821842087
1956 13.2703779255864 split increased to 2 itime 614584
1958 acceleration/energy drift too large 4.28429651093703
1959 11.0344302507079 split increased to 2 itime 615238
1961 acceleration/energy drift too large 6.11019596537981
1962 18.3339914707745 split increased to 2 itime 617134
1964 acceleration/energy drift too large 2.88663199403542
1965 18.6840947697553 split increased to 2 itime 617177
1967 Velocities reset to random values, time 123999.80
1968 acceleration/energy drift too large 7.06655452772110
1969 20.7340333908513 split increased to 2 itime 620114
1971 acceleration/energy drift too large 4.10846101780947
1972 11.2753675354034 split increased to 2 itime 626157
1974 acceleration/energy drift too large 1.29598157690236
1975 10.3491236642465 split increased to 2 itime 627305
1977 acceleration/energy drift too large 6.65521836251923
1978 34.5084464911337 split increased to 2 itime 627811
1980 acceleration/energy drift too large 4.99877099232653
1981 16.9679027324202 split increased to 2 itime 628698
1983 acceleration/energy drift too large 7.01432377711968
1984 16.6107616474003 split increased to 2 itime 629441
1986 acceleration/energy drift too large 3.07969288257490
1987 13.9505957060182 split increased to 2 itime 629648
1989 Velocities reset to random values, time 125999.80
1990 acceleration/energy drift too large 5.41015268510765
1991 13.2926677539453 split increased to 2 itime 633434
1993 acceleration/energy drift too large 8.13336972974411
1994 26.3613037135260 split increased to 2 itime 633598
1996 acceleration/energy drift too large 6.19913371792766
1997 16.5623538038670 split increased to 2 itime 633797
1999 acceleration/energy drift too large 3.55405865323335
2000 10.9466488262826 split increased to 2 itime 633951
2002 acceleration/energy drift too large 5.91222396039697
2003 38.5389846391381 split increased to 2 itime 634129
2005 acceleration/energy drift too large 8.41007722233682
2006 33.8489690773965 split increased to 2 itime 634882
2008 acceleration/energy drift too large 5.50281701867223
2009 11.6766803988950 split increased to 2 itime 635205
2011 acceleration/energy drift too large 2.54220302850923
2012 14.5312745778162 split increased to 2 itime 637020
2014 Velocities reset to random values, time 127999.80
2015 acceleration/energy drift too large 6.57732641563244
2016 30.9490136704118 split increased to 2 itime 642327
2018 acceleration/energy drift too large 2.25341650320517
2019 11.9688353824046 split increased to 2 itime 642675
2021 acceleration/energy drift too large 5.10118204447355
2022 17.2848132575282 split increased to 2 itime 644932
2024 acceleration/energy drift too large 1.97854392557908
2025 11.3176474866967 split increased to 2 itime 645723
2027 acceleration/energy drift too large 4.69449860319236
2028 16.8170439706153 split increased to 2 itime 647485
2030 Velocities reset to random values, time 129999.80
2031 acceleration/energy drift too large 2.32708578468694
2032 12.1877761595727 split increased to 2 itime 651757
2034 acceleration/energy drift too large 6.95884308815614
2035 20.6067157789001 split increased to 2 itime 652326
2037 acceleration/energy drift too large 6.54617246651483
2038 14.1981421851662 split increased to 2 itime 655794
2040 acceleration/energy drift too large 7.04776117156244
2041 19.0312841917958 split increased to 2 itime 655987
2043 acceleration/energy drift too large 6.35310973070588
2044 17.3514414665284 split increased to 2 itime 656002
2046 acceleration/energy drift too large 8.10615608132612
2047 24.5054745339687 split increased to 2 itime 657169
2049 Velocities reset to random values, time 131999.80
2050 acceleration/energy drift too large 7.92456459725167
2051 29.9204664741467 split increased to 2 itime 662268
2053 acceleration/energy drift too large 4.68401598803802
2054 14.1284272673549 split increased to 2 itime 662269
2056 acceleration/energy drift too large 5.66997471279058
2057 12.9172560980604 split increased to 2 itime 662517
2059 acceleration/energy drift too large 4.42091752728146
2060 21.3600989437071 split increased to 2 itime 662518
2062 acceleration/energy drift too large 2.92242286571764
2063 10.1222064510257 split increased to 2 itime 662546
2065 acceleration/energy drift too large 2.40251819154470
2066 10.0155988389765 split increased to 2 itime 662554
2068 acceleration/energy drift too large 4.13888655550485
2069 10.2073235737841 split increased to 2 itime 662564
2071 acceleration/energy drift too large 4.07277182187866
2072 12.7474719501635 split increased to 2 itime 664125
2074 acceleration/energy drift too large 6.38090765019453
2075 19.1191742433534 split increased to 2 itime 666765
2077 acceleration/energy drift too large 6.11219526753053
2078 17.8098594205163 split increased to 2 itime 667516
2080 acceleration/energy drift too large 5.63757747609390
2081 19.2680341424867 split increased to 2 itime 669523
2083 Velocities reset to random values, time 133999.80
2084 acceleration/energy drift too large 3.43226426251918
2085 14.6021826966332 split increased to 2 itime 671150
2087 acceleration/energy drift too large 12.2954901721432
2088 79.3717978001933 split increased to 2 itime 671813
2090 acceleration/energy drift too large 5.95052503323907
2091 14.1723596494248 split increased to 2 itime 674212
2093 acceleration/energy drift too large 7.88411043575611
2094 25.5247921278167 split increased to 2 itime 675776
2096 acceleration/energy drift too large 0.372480997022055
2097 14.8861655663944 split increased to 2 itime 675777
2099 acceleration/energy drift too large 8.95457109688312
2100 36.4279299888510 split increased to 2 itime 676854
2102 acceleration/energy drift too large 4.65139313435401
2103 13.8851308471196 split increased to 2 itime 679541
2105 acceleration/energy drift too large 6.62564046877236
2106 20.2017265780920 split increased to 2 itime 679619
2108 Velocities reset to random values, time 135999.80
2109 acceleration/energy drift too large 5.01735617679267
2110 10.9208452140704 split increased to 2 itime 681524
2112 acceleration/energy drift too large 5.41271132497750
2113 17.5846672840452 split increased to 2 itime 683351
2115 acceleration/energy drift too large 5.78507915999790
2116 25.7078840278376 split increased to 2 itime 684644
2118 acceleration/energy drift too large 1.82286914072632
2119 12.0173232854089 split increased to 2 itime 684645
2121 acceleration/energy drift too large 6.60474337292753
2122 14.9237180084655 split increased to 2 itime 684768
2124 acceleration/energy drift too large 7.45696695677698
2125 19.8958136395302 split increased to 2 itime 686851
2127 acceleration/energy drift too large 9.00412483112036
2128 37.8041172989329 split increased to 2 itime 687712
2130 Velocities reset to random values, time 137999.80
2131 acceleration/energy drift too large 5.42042513785700
2132 10.9847664127414 split increased to 2 itime 690057
2134 acceleration/energy drift too large 6.37635022065840
2135 16.1386143111427 split increased to 2 itime 693484
2137 acceleration/energy drift too large 3.81401772570808
2138 12.4526391448514 split increased to 2 itime 693634
2140 acceleration/energy drift too large 2.94644550321027
2141 16.6975362010955 split increased to 2 itime 694582
2143 acceleration/energy drift too large 6.36073906302701
2144 17.3368459504827 split increased to 2 itime 696406
2146 acceleration/energy drift too large 2.21343915119910
2147 12.0894867567105 split increased to 2 itime 697437
2149 acceleration/energy drift too large 7.17585688050955
2150 20.2696080350779 split increased to 2 itime 697999
2152 acceleration/energy drift too large 7.26916911969444
2153 33.7825686222350 split increased to 2 itime 698424
2155 Velocities reset to random values, time 139999.80
2156 REMD synchro at 700000
2157 ntwx_cache 1 1 1 1 1 1 1 1
2159 REMD gather times= 249.257812500000 0.000000000000000E+000
2160 REMD writing rst time= 3.906250000000000E-003
2161 REMD writing traj time= 0.000000000000000E+000
2163 ACC 1 250.00000 0.42857 7
2164 ACC 2 260.00000 0.28571 7
2165 ACC 3 270.00000 0.71429 7
2166 ACC 4 280.00000 0.57143 7
2167 ACC 5 290.00000 0.42857 7
2168 ACC 6 300.00000 0.85714 7
2169 ACC 7 310.00000 0.42857 7
2170 REMD scatter time= 0.000000000000000E+000
2171 REMD exchange time= 3.906250000000000E-003
2172 acceleration/energy drift too large 2.98030284213297
2173 15.1625602762865 split increased to 2 itime 700751
2175 acceleration/energy drift too large 5.71090383793302
2176 37.3191778288062 split increased to 2 itime 701505
2178 acceleration/energy drift too large 5.47028002333940
2179 11.1668265589130 split increased to 2 itime 705012
2181 acceleration/energy drift too large 9.24381737363695
2182 27.4756289788624 split increased to 2 itime 705930
2184 acceleration/energy drift too large 3.07612046218623
2185 11.3688275786235 split increased to 2 itime 707032
2187 acceleration/energy drift too large 3.16344110320531
2188 15.8654053534958 split increased to 2 itime 708083
2190 Velocities reset to random values, time 141999.80
2191 acceleration/energy drift too large 4.31813701557933
2192 11.0040763052800 split increased to 2 itime 714449
2194 acceleration/energy drift too large 6.15219731653343
2195 16.2775778065772 split increased to 2 itime 714513
2197 acceleration/energy drift too large 5.62602409791245
2198 15.3081702771435 split increased to 2 itime 714970
2200 acceleration/energy drift too large 10.3337553633305
2201 60.6317231587854 split increased to 2 itime 717330
2203 acceleration/energy drift too large 11.8189391522868
2204 45.9471319802159 split increased to 2 itime 717463
2206 acceleration/energy drift too large 5.23165544000571
2207 19.7176326964173 split increased to 2 itime 718683
2209 Velocities reset to random values, time 143999.80
2210 acceleration/energy drift too large 4.25044698354245
2211 12.1658595264425 split increased to 2 itime 720033
2213 acceleration/energy drift too large 3.93007472495615
2214 10.6593026675390 split increased to 2 itime 721778
2216 acceleration/energy drift too large 2.65567495445656
2217 15.0880133447686 split increased to 2 itime 722094
2219 acceleration/energy drift too large 2.16350490198909
2220 11.4767823983636 split increased to 2 itime 722428
2222 acceleration/energy drift too large 2.15690707487652
2223 11.3328956959234 split increased to 2 itime 722967
2225 acceleration/energy drift too large 5.97179433211245
2226 40.5769848113480 split increased to 2 itime 723118
2228 acceleration/energy drift too large 2.03192581473556
2229 12.3029425492832 split increased to 2 itime 723298
2231 acceleration/energy drift too large 4.37978608946097
2232 13.0289485268622 split increased to 2 itime 725763
2234 acceleration/energy drift too large 4.70746540846082
2235 19.4115332750815 split increased to 2 itime 729651
2237 Velocities reset to random values, time 145999.80
2238 acceleration/energy drift too large 5.67933642369643
2239 27.5545898543466 split increased to 2 itime 731182
2241 acceleration/energy drift too large 4.91044429163533
2242 11.0650290855092 split increased to 2 itime 732689
2244 acceleration/energy drift too large 12.9313349885834
2245 100.855055605818 split increased to 2 itime 732859
2247 acceleration/energy drift too large 5.40047850955713
2248 21.0988120024570 split increased to 2 itime 734056
2250 acceleration/energy drift too large 5.95903448404934
2251 17.2289731746325 split increased to 2 itime 737306
2253 acceleration/energy drift too large 6.10195582226718
2254 15.5496311020804 split increased to 2 itime 739478
2256 Velocities reset to random values, time 147999.80
2257 acceleration/energy drift too large 3.29104758174081
2258 14.9752252848966 split increased to 2 itime 741883
2260 acceleration/energy drift too large 6.83006285721295
2261 22.3448230630498 split increased to 2 itime 744246
2263 acceleration/energy drift too large 5.20318600541056
2264 16.5943072177434 split increased to 2 itime 748159
2266 acceleration/energy drift too large 4.91874754998559
2267 16.9446576882692 split increased to 2 itime 748611
2269 Velocities reset to random values, time 149999.80
2270 acceleration/energy drift too large 4.90632846478618
2271 12.3860408695595 split increased to 2 itime 751255
2273 acceleration/energy drift too large 2.13094731061705
2274 11.6376590061327 split increased to 2 itime 751297
2276 acceleration/energy drift too large 3.14145091217738
2277 10.5515283532828 split increased to 2 itime 752267
2279 acceleration/energy drift too large 3.20054215997908
2280 10.2709420079259 split increased to 2 itime 754025
2282 acceleration/energy drift too large 4.36258999523956
2283 10.6268256606986 split increased to 2 itime 754800
2285 acceleration/energy drift too large 4.89841056859108
2286 11.0970275163120 split increased to 2 itime 758419
2288 acceleration/energy drift too large 6.50686821938340
2289 24.8598229314704 split increased to 2 itime 759009
2291 acceleration/energy drift too large 4.87447668097329
2292 15.2778211283157 split increased to 2 itime 759796
2294 Velocities reset to random values, time 151999.80
2295 acceleration/energy drift too large 7.55516668868715
2296 26.1276470926576 split increased to 2 itime 760111
2298 acceleration/energy drift too large 4.38657781232892
2299 12.3918964220736 split increased to 2 itime 762997
2301 acceleration/energy drift too large 5.44902172386597
2302 25.2894990201077 split increased to 2 itime 764814
2304 acceleration/energy drift too large 4.17481262091874
2305 14.5503151767629 split increased to 2 itime 765159
2307 acceleration/energy drift too large 7.10709340958972
2308 20.8273817741899 split increased to 2 itime 766245
2310 acceleration/energy drift too large 1.99202461567939
2311 11.5165242173635 split increased to 2 itime 766944
2313 acceleration/energy drift too large 10.7704259176221
2314 59.1151013026033 split increased to 2 itime 768829
2316 Velocities reset to random values, time 153999.80
2317 acceleration/energy drift too large 5.56734469738377
2318 11.8985602662016 split increased to 2 itime 772340
2320 acceleration/energy drift too large 6.87876777297084
2321 13.4702023046572 split increased to 2 itime 772588
2323 acceleration/energy drift too large 3.12887624603101
2324 23.8560634665886 split increased to 2 itime 774152
2326 acceleration/energy drift too large 8.13171328729888
2327 21.1590630147549 split increased to 2 itime 777549
2329 acceleration/energy drift too large 5.66291753397399
2330 13.1637639245027 split increased to 2 itime 778844
2332 acceleration/energy drift too large 3.03009952632132
2333 10.0947303704778 split increased to 2 itime 779555
2335 acceleration/energy drift too large 6.24453833384427
2336 16.5653679697955 split increased to 2 itime 779924
2338 Velocities reset to random values, time 155999.80
2339 acceleration/energy drift too large 5.34219953382690
2340 21.4856701496654 split increased to 2 itime 783634
2342 acceleration/energy drift too large 4.93612441773943
2343 16.6268415803952 split increased to 2 itime 783995
2345 acceleration/energy drift too large 7.04852799570965
2346 28.1098831525805 split increased to 2 itime 784894
2348 acceleration/energy drift too large 10.5130498736519
2349 39.7610736528728 split increased to 2 itime 785437
2351 acceleration/energy drift too large 3.32516950419957
2352 10.2036419622450 split increased to 2 itime 786886
2354 acceleration/energy drift too large 2.94948989509331
2355 12.4765753196234 split increased to 2 itime 786963
2357 acceleration/energy drift too large 4.32448863635818
2358 11.8264753727095 split increased to 2 itime 788845
2360 acceleration/energy drift too large 4.52540042756541
2361 12.6614827064288 split increased to 2 itime 789268
2363 Velocities reset to random values, time 157999.80
2364 acceleration/energy drift too large 5.62149948857307
2365 12.2612513625804 split increased to 2 itime 793341
2367 acceleration/energy drift too large 5.11499748938699
2368 12.4045664173420 split increased to 2 itime 794942
2370 acceleration/energy drift too large 13.9429346987763
2371 90.5408992953032 split increased to 2 itime 795090
2373 acceleration/energy drift too large 9.02888476170483
2374 37.5845641189447 split increased to 2 itime 795311
2376 acceleration/energy drift too large 6.94264289745198
2377 29.5273436000324 split increased to 2 itime 796331
2379 acceleration/energy drift too large 6.24721694829120
2380 18.8469619626446 split increased to 2 itime 798177
2382 acceleration/energy drift too large 3.80713794876263
2383 16.5316594353654 split increased to 2 itime 799235
2385 Velocities reset to random values, time 159999.80
2386 REMD synchro at 800000
2387 ntwx_cache 1 1 1 1 1 1 1 1
2389 REMD gather times= 284.714843750000 0.000000000000000E+000
2390 REMD writing rst time= 3.906250000000000E-003
2391 REMD writing traj time= 0.000000000000000E+000
2393 ACC 1 250.00000 0.37500 8
2394 ACC 2 260.00000 0.37500 8
2395 ACC 3 270.00000 0.62500 8
2396 ACC 4 280.00000 0.50000 8
2397 ACC 5 290.00000 0.37500 8
2398 ACC 6 300.00000 0.87500 8
2399 ACC 7 310.00000 0.37500 8
2400 REMD scatter time= 0.000000000000000E+000
2401 REMD exchange time= 3.906250000000000E-003
2402 acceleration/energy drift too large 10.0144928350343
2403 46.0587983630557 split increased to 2 itime 800184
2405 acceleration/energy drift too large 9.67913428379612
2406 34.6125778474216 split increased to 2 itime 801078
2408 acceleration/energy drift too large 9.21822915315924
2409 38.5430256778914 split increased to 2 itime 801252
2411 acceleration/energy drift too large 3.67098221682610
2412 10.8190379030996 split increased to 2 itime 801610
2414 acceleration/energy drift too large 7.46207851205996
2415 21.8674945487901 split increased to 2 itime 801703
2417 acceleration/energy drift too large 4.22127223841129
2418 10.6341862990473 split increased to 2 itime 802426
2420 acceleration/energy drift too large 5.92361270627371
2421 20.5542569512312 split increased to 2 itime 802493
2423 acceleration/energy drift too large 3.67889473156751
2424 17.9970430020042 split increased to 2 itime 803169
2426 acceleration/energy drift too large 4.84987462231309
2427 22.0695578112414 split increased to 2 itime 803170
2429 acceleration/energy drift too large 2.80880270899010
2430 11.6125877540408 split increased to 2 itime 803173
2432 acceleration/energy drift too large 2.20069399925816
2433 11.7540052799904 split increased to 2 itime 803175
2435 acceleration/energy drift too large 1.93841311218965
2436 10.9673103458157 split increased to 2 itime 803188
2438 acceleration/energy drift too large 3.74890290266633
2439 10.5486545721318 split increased to 2 itime 804154
2441 acceleration/energy drift too large 2.02720356783407
2442 10.7992613063375 split increased to 2 itime 804449
2444 acceleration/energy drift too large 3.98562293117618
2445 11.7553732630033 split increased to 2 itime 809902
2447 Velocities reset to random values, time 161999.80
2448 acceleration/energy drift too large 4.87096072638309
2449 11.0529459915446 split increased to 2 itime 810039
2451 acceleration/energy drift too large 8.68373774528801
2452 36.1761213781448 split increased to 2 itime 810230
2454 acceleration/energy drift too large 2.57542470724827
2455 13.8931363367199 split increased to 2 itime 810750
2457 acceleration/energy drift too large 6.00809410175134
2458 16.9402968357086 split increased to 2 itime 811054
2460 acceleration/energy drift too large 8.44652581265838
2461 36.5064080816514 split increased to 2 itime 815721
2463 acceleration/energy drift too large 4.33950604697843
2464 15.5786657428535 split increased to 2 itime 815935
2466 acceleration/energy drift too large 5.11413516920619
2467 14.0176182280197 split increased to 2 itime 816204
2469 acceleration/energy drift too large 4.19454483712278
2470 13.9354615863791 split increased to 2 itime 818031
2472 acceleration/energy drift too large 4.91974594897374
2473 13.7280143898247 split increased to 2 itime 818611
2475 acceleration/energy drift too large 9.87312029791632
2476 47.4730941113071 split increased to 2 itime 819993
2478 Velocities reset to random values, time 163999.80
2479 acceleration/energy drift too large 15.9377741735990
2480 109.981516963496 split increased to 2 itime 821120
2482 acceleration/energy drift too large 6.63074424140523
2483 18.0853507699415 split increased to 2 itime 823678
2485 acceleration/energy drift too large 10.9591344221380
2486 47.1431574731655 split increased to 2 itime 824191
2488 acceleration/energy drift too large 9.25693752368486
2489 39.1341075826864 split increased to 2 itime 824789
2491 acceleration/energy drift too large 8.71849456054369
2492 48.4489544063948 split increased to 2 itime 824966
2494 acceleration/energy drift too large 3.08827201160116
2495 11.0151583449631 split increased to 2 itime 825055
2497 acceleration/energy drift too large 4.56866495478599
2498 10.8991465341668 split increased to 2 itime 825258
2500 acceleration/energy drift too large 5.25658901429289
2501 12.4805350901147 split increased to 2 itime 825714
2503 acceleration/energy drift too large 4.39111907265103
2504 14.4790466575285 split increased to 2 itime 825921
2506 acceleration/energy drift too large 3.24206116704603
2507 11.3722546117671 split increased to 2 itime 827097
2509 acceleration/energy drift too large 8.51993720113998
2510 30.6829649707022 split increased to 2 itime 828015
2512 Velocities reset to random values, time 165999.80
2513 acceleration/energy drift too large 6.42081101076982
2514 13.0099269447534 split increased to 2 itime 830819
2516 acceleration/energy drift too large 1.80776064873616
2517 12.7339395517631 split increased to 2 itime 832377
2519 acceleration/energy drift too large 4.38988888384274
2520 10.5957972553764 split increased to 2 itime 835491
2522 acceleration/energy drift too large 5.89014982060224
2523 19.0520818918456 split increased to 2 itime 837427
2525 acceleration/energy drift too large 4.50201334973297
2526 13.8031191957497 split increased to 2 itime 838631
2528 acceleration/energy drift too large 5.35229876809666
2529 16.2490178645464 split increased to 2 itime 838981
2531 acceleration/energy drift too large 4.34739476454139
2532 12.0288458334222 split increased to 2 itime 839489
2534 acceleration/energy drift too large 3.52465961063615
2535 29.2643078228743 split increased to 2 itime 839626
2537 Velocities reset to random values, time 167999.80
2538 acceleration/energy drift too large 5.31246185846708
2539 13.2134611432005 split increased to 2 itime 844267
2541 acceleration/energy drift too large 4.22856339790588
2542 14.1090669451684 split increased to 2 itime 844314
2544 acceleration/energy drift too large 4.49850003855273
2545 12.9163836747232 split increased to 2 itime 845704
2547 acceleration/energy drift too large 6.30249494047512
2548 28.5434324617584 split increased to 2 itime 846302
2550 acceleration/energy drift too large 6.16627206706531
2551 16.1676641049598 split increased to 2 itime 848318
2553 acceleration/energy drift too large 6.66465120740014
2554 12.4535768412289 split increased to 2 itime 848319
2556 acceleration/energy drift too large 2.60168164857416
2557 10.4093413097888 split increased to 2 itime 848695
2559 acceleration/energy drift too large 5.26486794470177
2560 18.9598815595068 split increased to 2 itime 849188
2562 Velocities reset to random values, time 169999.80
2563 acceleration/energy drift too large 13.0298598742974
2564 81.2739308835526 split increased to 2 itime 852754
2566 acceleration/energy drift too large 2.67524326156509
2567 10.4738163225106 split increased to 2 itime 853951
2569 acceleration/energy drift too large 8.11850618245344
2570 29.5064693231293 split increased to 2 itime 854001
2572 acceleration/energy drift too large 4.33256648949501
2573 15.1909652602891 split increased to 2 itime 854838
2575 acceleration/energy drift too large 4.89987181187006
2576 13.3045706312367 split increased to 2 itime 855379
2578 acceleration/energy drift too large 5.21325164170653
2579 13.6051554895195 split increased to 2 itime 856375
2581 Velocities reset to random values, time 171999.80
2582 acceleration/energy drift too large 5.62253943151261
2583 12.0553154785889 split increased to 2 itime 861835
2585 acceleration/energy drift too large 11.5098905658010
2586 64.1297798385964 split increased to 2 itime 864256
2588 acceleration/energy drift too large 5.95422846572068
2589 24.4111412286555 split increased to 2 itime 864867
2591 acceleration/energy drift too large 10.0059611936565
2592 48.6694628288689 split increased to 2 itime 864939
2594 acceleration/energy drift too large 6.07239160356396
2595 18.1367592963171 split increased to 2 itime 864943
2597 acceleration/energy drift too large 6.79703251635262
2598 28.0780028472701 split increased to 2 itime 864997
2600 acceleration/energy drift too large 6.44054448083824
2601 25.6458618868649 split increased to 2 itime 865365
2603 acceleration/energy drift too large 12.8479733705808
2604 82.3356861497736 split increased to 2 itime 865795
2606 acceleration/energy drift too large 5.67198100582150
2607 14.3635669094613 split increased to 2 itime 867993
2609 acceleration/energy drift too large 2.55873507151801
2610 13.5959987744691 split increased to 4 itime 867993
2612 acceleration/energy drift too large 6.66925046678723
2613 20.7174585512437 split increased to 2 itime 868118
2615 acceleration/energy drift too large 4.85842984150068
2616 13.7407619414036 split increased to 2 itime 868119
2618 acceleration/energy drift too large 6.18123136936699
2619 21.0148994320121 split increased to 2 itime 868502
2621 Velocities reset to random values, time 173999.80
2622 acceleration/energy drift too large 4.09960289409584
2623 11.6845142764567 split increased to 2 itime 870938
2625 acceleration/energy drift too large 11.8856629740383
2626 55.6837205809688 split increased to 2 itime 871743
2628 acceleration/energy drift too large 2.77141098975897
2629 18.7426992074569 split increased to 2 itime 872184
2631 acceleration/energy drift too large 5.58055059921596
2632 21.5082750442444 split increased to 2 itime 876225
2634 acceleration/energy drift too large 7.07838364728875
2635 23.3185474257782 split increased to 2 itime 879149
2637 Velocities reset to random values, time 175999.80
2638 acceleration/energy drift too large 6.06450737161128
2639 13.8408393935212 split increased to 2 itime 880213
2641 acceleration/energy drift too large 2.44083328422809
2642 12.1873872312791 split increased to 2 itime 880617
2644 acceleration/energy drift too large 5.70632419071672
2645 22.5344102485511 split increased to 2 itime 881321
2647 acceleration/energy drift too large 11.1364225980696
2648 52.9374407554207 split increased to 2 itime 882624
2650 acceleration/energy drift too large 2.69404868633411
2651 25.0314716667771 split increased to 2 itime 882625
2653 acceleration/energy drift too large 4.07903262043377
2654 15.9981522958248 split increased to 2 itime 882991
2656 acceleration/energy drift too large 2.37776622328486
2657 14.9803005430461 split increased to 2 itime 883565
2659 acceleration/energy drift too large 4.49678843943006
2660 16.5047470689385 split increased to 2 itime 883611
2662 acceleration/energy drift too large 3.78563460593629
2663 10.1430873009548 split increased to 2 itime 884211
2665 acceleration/energy drift too large 7.01878127577334
2666 25.0847236387067 split increased to 2 itime 886074
2668 acceleration/energy drift too large 3.80158872123838
2669 10.2068109271512 split increased to 2 itime 886373
2671 acceleration/energy drift too large 4.28239650572156
2672 11.2597787978187 split increased to 2 itime 886596
2674 acceleration/energy drift too large 5.40465436969291
2675 28.6547312076001 split increased to 2 itime 887871
2677 acceleration/energy drift too large 4.31923143103046
2678 24.3273951567461 split increased to 2 itime 888818
2680 acceleration/energy drift too large 4.72528147016538
2681 12.9551567293694 split increased to 2 itime 889722
2683 acceleration/energy drift too large 5.46098934370341
2684 20.6799348266644 split increased to 2 itime 889962
2686 Velocities reset to random values, time 177999.80
2687 acceleration/energy drift too large 7.51819480280164
2688 29.1817566363804 split increased to 2 itime 892426
2690 acceleration/energy drift too large 5.97703001722951
2691 23.9506153447269 split increased to 2 itime 892798
2693 acceleration/energy drift too large 5.60817642161658
2694 14.9382905827300 split increased to 2 itime 893794
2696 acceleration/energy drift too large 4.67524066026650
2697 22.3634233745264 split increased to 2 itime 894416
2699 acceleration/energy drift too large 3.60360993414457
2700 10.3499576745828 split increased to 2 itime 894474
2702 acceleration/energy drift too large 5.34485999833850
2703 15.9867071301139 split increased to 2 itime 894852
2705 acceleration/energy drift too large 2.16109195155465
2706 11.7355654251027 split increased to 2 itime 895621
2708 acceleration/energy drift too large 7.31402839055161
2709 24.9696298679990 split increased to 2 itime 896353
2711 acceleration/energy drift too large 3.99662110447582
2712 11.7729831903406 split increased to 2 itime 897081
2714 acceleration/energy drift too large 2.62587035061923
2715 10.5111213158179 split increased to 2 itime 897608
2717 acceleration/energy drift too large 3.30003708238771
2718 13.2445009837186 split increased to 2 itime 897702
2720 acceleration/energy drift too large 6.88890173447555
2721 23.3801083945728 split increased to 2 itime 899814
2723 Velocities reset to random values, time 179999.80
2724 REMD synchro at 900000
2725 ntwx_cache 1 1 1 1 1 1 1 1
2727 REMD gather times= 320.140625000000 0.000000000000000E+000
2728 REMD writing rst time= 7.812500000000000E-003
2729 REMD writing traj time= 0.000000000000000E+000
2731 ACC 1 250.00000 0.44444 9
2732 ACC 2 260.00000 0.33333 9
2733 ACC 3 270.00000 0.66667 9
2734 ACC 4 280.00000 0.44444 9
2735 ACC 5 290.00000 0.33333 9
2736 ACC 6 300.00000 0.88889 9
2737 ACC 7 310.00000 0.44444 9
2738 REMD scatter time= 0.000000000000000E+000
2739 REMD exchange time= 7.812500000000000E-003
2740 acceleration/energy drift too large 4.02102462039751
2741 15.5158845418606 split increased to 2 itime 900017
2743 acceleration/energy drift too large 9.95066889248625
2744 38.2856474988534 split increased to 2 itime 900631
2746 acceleration/energy drift too large 7.26772023845555
2747 19.7873137722317 split increased to 2 itime 901933
2749 acceleration/energy drift too large 5.53284030360315
2750 14.9272744165065 split increased to 2 itime 904350
2752 acceleration/energy drift too large 5.92931777397568
2753 12.2224770238185 split increased to 2 itime 904769
2755 acceleration/energy drift too large 3.61806117379579
2756 11.2035566868003 split increased to 2 itime 905337
2758 acceleration/energy drift too large 3.65666446572350
2759 12.0245910820428 split increased to 2 itime 905566
2761 acceleration/energy drift too large 4.81188412293407
2762 27.1815982405668 split increased to 2 itime 905770
2764 acceleration/energy drift too large 9.44011008821913
2765 44.6930462719070 split increased to 2 itime 907564
2767 Velocities reset to random values, time 181999.80
2768 acceleration/energy drift too large 3.47935913884670
2769 10.9130364521585 split increased to 2 itime 910167
2771 acceleration/energy drift too large 5.86804986697991
2772 19.7405569363795 split increased to 2 itime 911148
2774 acceleration/energy drift too large 7.39829212836566
2775 29.5947845868958 split increased to 2 itime 911179
2777 acceleration/energy drift too large 4.74640450390593
2778 14.6558230328883 split increased to 2 itime 916329
2780 Velocities reset to random values, time 183999.80
2781 acceleration/energy drift too large 8.33768525225879
2782 26.7601376909023 split increased to 2 itime 923259
2784 acceleration/energy drift too large 5.00286295485396
2785 12.2284963291578 split increased to 2 itime 924468
2787 acceleration/energy drift too large 4.36210392322541
2788 11.1720820582765 split increased to 2 itime 924764
2790 acceleration/energy drift too large 4.80276280133636
2791 10.0655805737303 split increased to 2 itime 924779
2793 acceleration/energy drift too large 4.73355568731303
2794 11.0876632017267 split increased to 2 itime 927814
2796 acceleration/energy drift too large 4.52771871998047
2797 15.7437500710010 split increased to 2 itime 928160
2799 acceleration/energy drift too large 5.88902423847263
2800 13.7197167541697 split increased to 2 itime 928574
2802 acceleration/energy drift too large 2.52971815358813
2803 10.5499573088917 split increased to 2 itime 928749
2805 acceleration/energy drift too large 4.42766245048050
2806 13.6332822550316 split increased to 2 itime 928938
2808 Velocities reset to random values, time 185999.80
2809 acceleration/energy drift too large 5.78894535827073
2810 16.5242636974396 split increased to 2 itime 930990
2812 acceleration/energy drift too large 5.46936648282992
2813 10.8571743406201 split increased to 2 itime 934518
2815 acceleration/energy drift too large 11.1896592795188
2816 63.2275259316027 split increased to 2 itime 935252
2818 acceleration/energy drift too large 5.58366120202778
2819 12.3270695292112 split increased to 2 itime 936712
2821 acceleration/energy drift too large 4.87183193633604
2822 15.3028708793998 split increased to 2 itime 937239
2824 acceleration/energy drift too large 5.35894933532379
2825 15.5574215129715 split increased to 2 itime 939834
2827 Velocities reset to random values, time 187999.80
2828 acceleration/energy drift too large 8.75652205516846
2829 42.3448020237503 split increased to 2 itime 940032
2831 acceleration/energy drift too large 4.16581971210663
2832 12.0111211699114 split increased to 2 itime 940312
2834 acceleration/energy drift too large 9.09327995154482
2835 44.3598102183579 split increased to 2 itime 941006
2837 acceleration/energy drift too large 9.79209629953121
2838 34.4151974769309 split increased to 2 itime 944800
2840 acceleration/energy drift too large 4.79085823006709
2841 15.3570669671860 split increased to 2 itime 945143
2843 acceleration/energy drift too large 5.62119810150331
2844 11.4946190870664 split increased to 2 itime 947983
2846 Velocities reset to random values, time 189999.80
2847 acceleration/energy drift too large 9.01260765622814
2848 36.8040462033477 split increased to 2 itime 952088
2850 acceleration/energy drift too large 4.28631414665599
2851 10.9544997348908 split increased to 2 itime 953933
2853 acceleration/energy drift too large 5.88006558337162
2854 21.0222544784692 split increased to 2 itime 954315
2856 acceleration/energy drift too large 12.5318100842654
2857 64.0937037898180 split increased to 2 itime 954517
2859 acceleration/energy drift too large 7.61431887221103
2860 32.9230559357062 split increased to 2 itime 956060
2862 acceleration/energy drift too large 6.83413599917343
2863 21.8122442133075 split increased to 2 itime 957034
2865 acceleration/energy drift too large 4.57167773729675
2866 13.7163921298763 split increased to 2 itime 957164
2868 acceleration/energy drift too large 5.93638867619750
2869 24.2036767077889 split increased to 2 itime 958494
2871 acceleration/energy drift too large 3.73557581742689
2872 10.6697998114572 split increased to 2 itime 959669
2874 Velocities reset to random values, time 191999.80
2875 acceleration/energy drift too large 4.95370891254555
2876 14.5871931769989 split increased to 2 itime 966265
2878 acceleration/energy drift too large 5.14283888419026
2879 11.6176509719937 split increased to 2 itime 968672
2881 Velocities reset to random values, time 193999.80
2882 acceleration/energy drift too large 2.54722250202266
2883 14.7736679081352 split increased to 2 itime 970031
2885 acceleration/energy drift too large 5.90736879035105
2886 17.6400505547968 split increased to 2 itime 970191
2888 acceleration/energy drift too large 4.12138474641927
2889 11.2089675568162 split increased to 2 itime 970527
2891 acceleration/energy drift too large 6.35086336317172
2892 17.7636912400641 split increased to 2 itime 972353
2894 acceleration/energy drift too large 2.80461369830794
2895 17.3370195842921 split increased to 2 itime 974770
2897 acceleration/energy drift too large 5.99120168771684
2898 17.1668066777551 split increased to 2 itime 975322
2900 acceleration/energy drift too large 4.78121785476616
2901 14.8037195282929 split increased to 2 itime 977016
2903 Velocities reset to random values, time 195999.80
2904 acceleration/energy drift too large 5.09403158216797
2905 11.1473384486920 split increased to 2 itime 982021
2907 acceleration/energy drift too large 12.7596230209904
2908 81.6811570703305 split increased to 2 itime 983781
2910 acceleration/energy drift too large 4.32252378337932
2911 12.2900658605979 split increased to 2 itime 984232
2913 acceleration/energy drift too large 5.23070207836692
2914 12.8880537984517 split increased to 2 itime 988098
2916 acceleration/energy drift too large 4.96756691083512
2917 15.0476790121644 split increased to 2 itime 988443
2919 acceleration/energy drift too large 5.78320807262524
2920 15.1155532952766 split increased to 2 itime 989460
2922 Velocities reset to random values, time 197999.80
2923 acceleration/energy drift too large 10.1399894277332
2924 45.3787328975799 split increased to 2 itime 990530
2926 acceleration/energy drift too large 6.88354063519417
2927 20.6503767723630 split increased to 2 itime 990706
2929 acceleration/energy drift too large 7.20759831085889
2930 20.0281551376275 split increased to 2 itime 991951
2932 acceleration/energy drift too large 5.95745404256432
2933 17.9047913882102 split increased to 2 itime 993004
2935 acceleration/energy drift too large 4.12246249496279
2936 14.0634875512511 split increased to 2 itime 993765
2938 acceleration/energy drift too large 8.15505785233677
2939 31.0777528362094 split increased to 2 itime 998681
2941 acceleration/energy drift too large 3.10210845850870
2942 14.5772770062321 split increased to 2 itime 998682
2944 Velocities reset to random values, time 199999.80
2945 REMD synchro at 1000000
2946 ntwx_cache 1 1 1 1 1 1 1 1
2948 writing restart at the end of run
2951 =================================== Timing ===================================
2953 MD calculations setup: 1.17188E-02
2954 Energy & gradient evaluation: 3.33598E+02
2955 Stochastic MD setup: 0.00000E+00
2956 Stochastic MD step setup: 0.00000E+00
2957 MD steps: 3.55590E+02
2960 ============================ End of MD calculation ===========================
2961 CG processor 0 is finishing work.
2962 Total wall clock time 355.636718750000 sec