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 +dist.constr 1 2 3 3.88 3.70E-02
257 +dist.constr 2 2 4 5.58 2.68E-02
258 +dist.constr 3 2 5 5.04 3.01E-02
259 +dist.constr 4 2 6 6.32 2.25E-02
260 +dist.constr 5 2 7 8.77 1.07E-02
261 +dist.constr 6 2 8 9.91 7.02E-03
262 +dist.constr 7 2 9 10.61 5.25E-03
263 +dist.constr 8 2 10 12.89 1.80E-03
264 +dist.constr 9 3 4 3.86 3.71E-02
265 +dist.constr 10 3 5 5.48 2.74E-02
266 +dist.constr 11 3 6 5.24 2.89E-02
267 +dist.constr 12 3 7 6.43 2.19E-02
268 +dist.constr 13 3 8 8.85 1.04E-02
269 +dist.constr 14 3 9 10.21 6.21E-03
270 +dist.constr 15 3 10 11.39 3.74E-03
271 +dist.constr 16 4 5 3.87 3.70E-02
272 +dist.constr 17 4 6 5.41 2.78E-02
273 +dist.constr 18 4 7 4.91 3.09E-02
274 +dist.constr 19 4 8 6.11 2.37E-02
275 +dist.constr 20 4 9 8.65 1.12E-02
276 +dist.constr 21 4 10 10.11 6.47E-03
277 +dist.constr 22 5 6 3.85 3.72E-02
278 +dist.constr 23 5 7 5.39 2.80E-02
279 +dist.constr 24 5 8 5.08 2.99E-02
280 +dist.constr 25 5 9 6.11 2.37E-02
281 +dist.constr 26 5 10 8.79 1.07E-02
282 +dist.constr 27 6 7 3.87 3.71E-02
283 +dist.constr 28 6 8 5.61 2.67E-02
284 +dist.constr 29 6 9 5.36 2.82E-02
285 +dist.constr 30 6 10 6.73 2.02E-02
286 +dist.constr 31 7 8 3.86 3.71E-02
287 +dist.constr 32 7 9 5.70 2.61E-02
288 +dist.constr 33 7 10 5.59 2.68E-02
289 +dist.constr 34 8 9 3.88 3.70E-02
290 +dist.constr 35 8 10 5.38 2.80E-02
291 +dist.constr 36 9 10 3.86 3.71E-02
292 +dist.constr 1 2 3 3.88 0.00 0 0.0
293 +dist.constr 2 2 4 5.58 0.00 0 0.0
294 +dist.constr 3 2 5 5.04 0.00 0 0.0
295 +dist.constr 4 2 6 6.32 0.00 0 0.0
296 +dist.constr 5 2 7 8.77 0.00 0 0.0
297 +dist.constr 6 2 8 9.91 0.00 0 0.0
298 +dist.constr 7 2 9 10.61 0.00 0 0.0
299 +dist.constr 8 2 10 12.89 0.00 0 0.0
300 +dist.constr 9 3 4 3.86 0.00 0 0.0
301 +dist.constr 10 3 5 5.48 0.00 0 0.0
302 +dist.constr 11 3 6 5.24 0.00 0 0.0
303 +dist.constr 12 3 7 6.43 0.00 0 0.0
304 +dist.constr 13 3 8 8.85 0.00 0 0.0
305 +dist.constr 14 3 9 10.21 0.00 0 0.0
306 +dist.constr 15 3 10 11.39 0.00 0 0.0
307 +dist.constr 16 4 5 3.87 0.00 0 0.0
308 +dist.constr 17 4 6 5.41 0.00 0 0.0
309 +dist.constr 18 4 7 4.91 0.00 0 0.0
310 +dist.constr 19 4 8 6.11 0.00 0 0.0
311 +dist.constr 20 4 9 8.65 0.00 0 0.0
312 +dist.constr 21 4 10 10.11 0.00 0 0.0
313 +dist.constr 22 5 6 3.85 0.00 0 0.0
314 +dist.constr 23 5 7 5.39 0.00 0 0.0
315 +dist.constr 24 5 8 5.08 0.00 0 0.0
316 +dist.constr 25 5 9 6.11 0.00 0 0.0
317 +dist.constr 26 5 10 8.79 0.00 0 0.0
318 +dist.constr 27 6 7 3.87 0.00 0 0.0
319 +dist.constr 28 6 8 5.61 0.00 0 0.0
320 +dist.constr 29 6 9 5.36 0.00 0 0.0
321 +dist.constr 30 6 10 6.73 0.00 0 0.0
322 +dist.constr 31 7 8 3.86 0.00 0 0.0
323 +dist.constr 32 7 9 5.70 0.00 0 0.0
324 +dist.constr 33 7 10 5.59 0.00 0 0.0
325 +dist.constr 34 8 9 3.88 0.00 0 0.0
326 +dist.constr 35 8 10 5.38 0.00 0 0.0
327 +dist.constr 36 9 10 3.86 0.00 0 0.0
329 Geometry of the virtual chain.
330 Res d Theta Gamma Dsc Alpha Beta
331 D 1 0.000 0.000 0.000 0.000 0.000 0.000
332 ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093
333 LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236
334 TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440
335 ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516
336 GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318
337 TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913
338 LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899
339 LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960
340 ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646
341 GLY 11 3.891 89.908 56.679 0.000 0.000 0.000
342 GLY 12 3.864 100.181 -87.304 0.000 0.000 0.000
343 PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580
344 SER 14 3.876 89.537 4.261 1.267 144.515 -129.218
345 SER 15 3.875 91.815 66.108 1.262 161.047 -100.177
346 GLY 16 3.866 101.784 70.140 0.000 0.000 0.000
347 ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716
348 PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024
349 PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417
350 PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207
351 SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341
352 D 22 3.858 114.201 180.000 0.000 0.000 0.000
355 ********************************************************************************
356 Processor 0: end reading molecular data.
357 ********************************************************************************
360 The following 36 distance constraints have been imposed
361 1 2 3 0 3.87640 0.00000 0.03702
362 2 2 4 0 5.57666 0.00000 0.02684
363 3 2 5 0 5.03889 0.00000 0.03009
364 4 2 6 0 6.31641 0.00000 0.02251
365 5 2 7 0 8.76681 0.00000 0.01075
366 6 2 8 0 9.90813 0.00000 0.00702
367 7 2 9 0 10.61482 0.00000 0.00525
368 8 2 10 0 12.89033 0.00000 0.00180
369 9 3 4 0 3.86050 0.00000 0.03711
370 10 3 5 0 5.48434 0.00000 0.02740
371 11 3 6 0 5.23878 0.00000 0.02888
372 12 3 7 0 6.42590 0.00000 0.02189
373 13 3 8 0 8.85122 0.00000 0.01043
374 14 3 9 0 10.21149 0.00000 0.00621
375 15 3 10 0 11.38863 0.00000 0.00374
376 16 4 5 0 3.87147 0.00000 0.03705
377 17 4 6 0 5.41330 0.00000 0.02783
378 18 4 7 0 4.90831 0.00000 0.03088
379 19 4 8 0 6.10832 0.00000 0.02371
380 20 4 9 0 8.64580 0.00000 0.01121
381 21 4 10 0 10.11108 0.00000 0.00647
382 22 5 6 0 3.84558 0.00000 0.03720
383 23 5 7 0 5.38909 0.00000 0.02797
384 24 5 8 0 5.07567 0.00000 0.02987
385 25 5 9 0 6.11071 0.00000 0.02369
386 26 5 10 0 8.79273 0.00000 0.01065
387 27 6 7 0 3.86660 0.00000 0.03708
388 28 6 8 0 5.60509 0.00000 0.02667
389 29 6 9 0 5.35795 0.00000 0.02816
390 30 6 10 0 6.72791 0.00000 0.02022
391 31 7 8 0 3.85852 0.00000 0.03712
392 32 7 9 0 5.69883 0.00000 0.02611
393 33 7 10 0 5.58812 0.00000 0.02678
394 34 8 9 0 3.88180 0.00000 0.03699
395 35 8 10 0 5.37698 0.00000 0.02804
396 36 9 10 0 3.86099 0.00000 0.03711
397 Replica exchange molecular dynamics (REMD) calculation.
399 ********************************************************************************
403 MREMD 8 time before 4.296875000000000E-002
405 i2rep 1 2 3 4 5 6 7 8
406 i2set 1 1 1 1 1 1 1 1
407 i,j,il,il1,i_index(i,j,il,il1)
425 REMD Temperature: 250.00000
426 ====================MD calculation start====================
427 Initial velocities randomly generated
429 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000
430 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
431 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619
432 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528
433 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991
434 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426
435 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072
436 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136
437 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398
438 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194
439 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819
440 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000
441 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000
442 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181
443 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927
444 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988
445 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000
446 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353
447 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480
448 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718
449 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591
450 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044
451 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
452 Calling the zero-angular momentum subroutine
453 vcm right after adjustment:
454 8.371336829357502E-018 1.827401576164626E-017 1.510924208225500E-017
457 alpha-carbon coordinates centroid coordinates
459 D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
460 ASN( 2) 3.86050 0.00000 0.00000 2.55159 1.47985 0.06557
461 LEU( 3) 4.01193 -3.87344 0.00000 3.96088 -4.50305 -2.10206
462 TYR( 4) 7.87243 -3.87344 0.00000 10.79652 -4.89021 -1.22632
463 ILE( 5) 7.89655 -1.17680 2.77774 7.76075 0.44675 2.31935
464 GLN( 6) 5.70141 -3.47509 4.94285 3.60888 -3.02771 5.88565
465 TRP( 7) 8.16996 -6.36206 4.22016 10.77228 -8.29798 2.61912
466 LEU( 8) 11.25658 -4.20989 5.07405 12.42370 -3.38205 3.52958
467 LYS( 9) 9.76612 -2.79308 8.36640 6.86736 -2.82804 9.12493
468 ASP( 10) 9.49962 -6.42561 9.64741 7.69328 -7.25489 9.53489
469 GLY( 11) 13.31647 -6.90493 9.06335 13.31647 -6.90493 9.06335
470 GLY( 12) 13.30671 -8.01769 5.36352 13.30671 -8.01769 5.36352
471 PRO( 13) 15.31165 -11.32992 5.02827 16.17763 -10.48298 4.32295
472 SER( 14) 15.75414 -11.41497 8.87760 16.77305 -10.71800 9.16233
473 SER( 15) 11.95328 -11.92981 9.42670 11.12717 -10.97987 9.51528
474 GLY( 16) 11.45094 -15.53878 8.13618 11.45094 -15.53878 8.13618
475 ARG( 17) 9.54906 -14.31220 5.00147 7.79760 -12.40573 7.22288
476 PRO( 18) 10.53690 -13.94710 1.26956 9.62009 -14.99504 1.15440
477 PRO( 19) 10.30439 -10.55356 -0.55592 11.52337 -10.99526 -1.06954
478 PRO( 20) 6.99735 -9.68439 -2.34313 7.03150 -8.66136 -1.39345
479 SER( 21) 7.20688 -9.78655 -6.20031 7.28380 -10.16020 -6.79638
480 D ( 22) 3.89984 -8.91739 -7.98752 3.89984 -8.91739 -7.98752
482 Geometry of the virtual chain.
483 Res d Theta Gamma Dsc Alpha Beta
484 D 1 0.000 0.000 0.000 0.000 0.000 0.000
485 ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093
486 LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236
487 TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440
488 ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516
489 GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318
490 TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913
491 LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899
492 LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960
493 ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646
494 GLY 11 3.891 89.908 56.679 0.000 0.000 180.000
495 GLY 12 3.864 100.181 -87.304 0.000 0.000 180.000
496 PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580
497 SER 14 3.876 89.537 4.261 1.267 144.515 -129.218
498 SER 15 3.875 91.815 66.108 1.262 161.047 -100.177
499 GLY 16 3.866 101.784 70.140 0.000 0.000 180.000
500 ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716
501 PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024
502 PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417
503 PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207
504 SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341
505 D 22 3.858 114.201 180.000 0.000 0.000 180.000
506 Potential energy and its components
508 Virtual-chain energies:
510 EVDW= -1.644012E+01 WEIGHT= 1.352790E+00 (SC-SC)
511 EVDW2= 4.471415E+01 WEIGHT= 1.593040E+00 (SC-p)
512 EES= -9.165378E+01 WEIGHT= 8.010569E-01 (p-p)
513 EVDWPP= -3.362882E+01 WEIGHT= 1.137100E-01 (p-p VDW)
514 ESTR= 6.750243E+02 WEIGHT= 1.000000E+00 (stretching)
515 EBE= -3.261471E+01 WEIGHT= 1.138730E+00 (bending)
516 ESC= 5.789477E+01 WEIGHT= 1.625800E-01 (SC local)
517 ETORS= 1.479510E+01 WEIGHT= 2.223965E+00 (torsional)
518 ETORSD= 1.006444E+00 WEIGHT= 1.930120E+00 (double torsional)
519 EHPB= 2.258117E-31 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
520 ECORR4= -6.528803E+01 WEIGHT= 5.672548E-01 (multi-body)
521 ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
522 ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
523 EELLO= -4.012900E+00 WEIGHT= 1.970561E-01 (electrostatic-local)
524 ETURN3= 1.829789E+01 WEIGHT= 2.073316E+00 (turns, 3rd order)
525 ETURN4= 6.580750E-01 WEIGHT= 8.760064E-01 (turns, 4th order)
526 ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order)
527 ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+00 (backbone-rotamer corr)
528 EDIHC= 0.000000E+00 (dihedral angle constraints)
529 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
530 UCONST= 0.000000E+00 (Constraint energy)
531 ETOT= 6.545795E+02 (total)
534 Kinetic energy 2.56370E+01
535 potential energy 6.54580E+02
536 total energy 6.80217E+02
538 maximum acceleration 8.71538E+00
540 Setup time 5.859375000000000E-002
541 acceleration/energy drift too large 2.44708857815770
542 30.1912304228746 split increased to 2 itime 1
544 acceleration/energy drift too large 3.55829513714096
545 23.2461394362942 split increased to 2 itime 2
547 acceleration/energy drift too large 2.65774258568913
548 16.5009129904792 split increased to 2 itime 4
550 acceleration/energy drift too large 4.34510624939898
551 18.6705564669701 split increased to 2 itime 5
553 acceleration/energy drift too large 4.50249689000021
554 13.0740450075992 split increased to 2 itime 6
556 acceleration/energy drift too large 1.44293950492568
557 11.4705208120200 split increased to 2 itime 7
559 acceleration/energy drift too large 4.48594953096872
560 14.2161825465422 split increased to 2 itime 36
562 acceleration/energy drift too large 6.33798283742537
563 20.3212891061017 split increased to 2 itime 116
565 acceleration/energy drift too large 6.18957440707244
566 12.1228122444720 split increased to 2 itime 235
568 acceleration/energy drift too large 4.21742653239939
569 17.1236256413294 split increased to 2 itime 400
571 acceleration/energy drift too large 3.14588272364161
572 11.3107676970844 split increased to 2 itime 552
574 acceleration/energy drift too large 9.63558103637924
575 41.9443446559597 split increased to 2 itime 5738
577 acceleration/energy drift too large 10.5504022707688
578 50.2322532198275 split increased to 2 itime 6660
580 acceleration/energy drift too large 3.82382082526906
581 27.0884237402908 split increased to 2 itime 9602
583 Velocities reset to random values, time 1999.80
584 acceleration/energy drift too large 4.54847151708510
585 10.9140334863633 split increased to 2 itime 11249
587 acceleration/energy drift too large 6.72494663058398
588 22.3206620775385 split increased to 2 itime 12355
590 acceleration/energy drift too large 2.25954932873589
591 12.0215185462541 split increased to 2 itime 12525
593 acceleration/energy drift too large 6.49086497219003
594 16.5347353186463 split increased to 2 itime 14556
596 acceleration/energy drift too large 4.32948809534502
597 12.9678891905952 split increased to 2 itime 14832
599 acceleration/energy drift too large 5.24740141641849
600 18.9125059987541 split increased to 2 itime 18384
602 acceleration/energy drift too large 6.74212973601644
603 19.8753007701588 split increased to 2 itime 18571
605 Velocities reset to random values, time 3999.80
606 acceleration/energy drift too large 5.76949388513131
607 19.7415183961801 split increased to 2 itime 23760
609 acceleration/energy drift too large 5.10355257526089
610 15.6163165016633 split increased to 2 itime 24527
612 acceleration/energy drift too large 5.95375242025213
613 13.5562064772233 split increased to 2 itime 25885
615 acceleration/energy drift too large 4.60563330535653
616 12.9869190335648 split increased to 2 itime 29104
618 Velocities reset to random values, time 5999.80
619 acceleration/energy drift too large 4.31501916182351
620 12.0925997776692 split increased to 2 itime 30807
622 acceleration/energy drift too large 4.44841474022670
623 13.7406595338636 split increased to 2 itime 32293
625 acceleration/energy drift too large 6.22161243683618
626 26.4917762073149 split increased to 2 itime 34421
628 acceleration/energy drift too large 4.74802965128211
629 15.6784351726067 split increased to 2 itime 35442
631 acceleration/energy drift too large 2.50055411809802
632 11.7019340359577 split increased to 2 itime 35702
634 acceleration/energy drift too large 2.53031859291655
635 12.3404663815627 split increased to 2 itime 37816
637 acceleration/energy drift too large 9.82085647451978
638 39.9247723905663 split increased to 2 itime 38088
640 acceleration/energy drift too large 6.67888745942562
641 19.8448911970909 split increased to 2 itime 38632
643 Velocities reset to random values, time 7999.80
644 acceleration/energy drift too large 2.76026156444874
645 16.2099146456544 split increased to 2 itime 41882
647 acceleration/energy drift too large 6.94273875483682
648 25.5011378904418 split increased to 2 itime 42398
650 acceleration/energy drift too large 7.83564823117075
651 26.6692948939859 split increased to 2 itime 45733
653 acceleration/energy drift too large 0.782434930224240
654 18.7344740460716 split increased to 2 itime 45734
656 acceleration/energy drift too large 8.56088387720293
657 20.2607690557672 split increased to 2 itime 46225
659 acceleration/energy drift too large 5.80269659338868
660 23.2437094879834 split increased to 2 itime 49131
662 Velocities reset to random values, time 9999.80
663 acceleration/energy drift too large 8.77686307018883
664 37.4402312204916 split increased to 2 itime 53866
666 acceleration/energy drift too large 2.81519151429299
667 15.2803378751927 split increased to 2 itime 55774
669 acceleration/energy drift too large 8.46452367604851
670 25.8365274449585 split increased to 2 itime 56397
672 acceleration/energy drift too large 1.34491596843367
673 10.2775389787093 split increased to 2 itime 59270
675 acceleration/energy drift too large 7.75226500760741
676 38.2131723793801 split increased to 2 itime 59356
678 acceleration/energy drift too large 1.48971756059855
679 13.5201920442618 split increased to 2 itime 59605
681 Velocities reset to random values, time 11999.80
682 acceleration/energy drift too large 8.57363005798018
683 41.2456364199987 split increased to 2 itime 60248
685 acceleration/energy drift too large 11.9986965407491
686 65.8497755775950 split increased to 2 itime 61110
688 acceleration/energy drift too large 2.60588490269759
689 12.3019935974237 split increased to 4 itime 61110
691 acceleration/energy drift too large 5.98059840032270
692 13.0494829491822 split increased to 2 itime 61849
694 acceleration/energy drift too large 7.02312220095992
695 22.4426638230210 split increased to 2 itime 63719
697 acceleration/energy drift too large 11.1061861414366
698 53.4961183519864 split increased to 2 itime 67834
700 acceleration/energy drift too large 5.16826604634637
701 14.4482833749314 split increased to 2 itime 68614
703 Velocities reset to random values, time 13999.80
704 acceleration/energy drift too large 4.99923567700219
705 22.5200157068799 split increased to 2 itime 71472
707 acceleration/energy drift too large 7.94492371107991
708 20.0643680847791 split increased to 2 itime 71591
710 acceleration/energy drift too large 9.82200886690138
711 49.1768178857061 split increased to 2 itime 73467
713 Velocities reset to random values, time 15999.80
714 acceleration/energy drift too large 7.79123393914190
715 28.7455179074731 split increased to 2 itime 80563
717 acceleration/energy drift too large 5.82844167270155
718 14.3639158488063 split increased to 2 itime 82012
720 acceleration/energy drift too large 8.83171278828639
721 41.1693620449344 split increased to 2 itime 83287
723 acceleration/energy drift too large 2.37555843200184
724 11.8847061630356 split increased to 2 itime 83288
726 acceleration/energy drift too large 4.43440510987553
727 13.7685954131646 split increased to 2 itime 88198
729 Velocities reset to random values, time 17999.80
730 acceleration/energy drift too large 4.01414736808228
731 11.3795504606819 split increased to 2 itime 91021
733 acceleration/energy drift too large 9.61081890915478
734 47.2769703317649 split increased to 2 itime 92691
736 acceleration/energy drift too large 4.04035058721866
737 10.7202224654412 split increased to 2 itime 97876
739 Velocities reset to random values, time 19999.80
740 REMD synchro at 100000
741 ntwx_cache 1 1 1 1 1 1 1 1
743 REMD gather times= 35.8203125000000 0.000000000000000E+000
744 REMD writing rst time= 0.000000000000000E+000
745 REMD writing traj time= 0.000000000000000E+000
747 ACC 1 250.00000 0.00000 1
748 ACC 2 260.00000 1.00000 1
749 ACC 3 270.00000 0.00000 1
750 ACC 4 280.00000 1.00000 1
751 ACC 5 290.00000 0.00000 1
752 ACC 6 300.00000 0.00000 1
753 ACC 7 310.00000 1.00000 1
754 REMD scatter time= 0.000000000000000E+000
755 REMD exchange time= 3.906250000000000E-003
756 acceleration/energy drift too large 4.89252535407067
757 16.1651653527217 split increased to 2 itime 101715
759 acceleration/energy drift too large 7.71511334844823
760 14.5538747056148 split increased to 2 itime 102404
762 acceleration/energy drift too large 5.37367019338214
763 14.3609639633479 split increased to 2 itime 105360
765 Velocities reset to random values, time 21999.80
766 acceleration/energy drift too large 5.70996601589260
767 16.0961868543362 split increased to 2 itime 110838
769 acceleration/energy drift too large 6.60417952464575
770 24.0284026625876 split increased to 2 itime 111846
772 acceleration/energy drift too large 4.69014229442755
773 18.3589866204330 split increased to 2 itime 113384
775 acceleration/energy drift too large 7.71786768768469
776 24.2646950558041 split increased to 2 itime 113458
778 acceleration/energy drift too large 5.40900875753518
779 11.1070194981679 split increased to 2 itime 118569
781 acceleration/energy drift too large 5.62680815506241
782 12.1162345082475 split increased to 2 itime 119633
784 Velocities reset to random values, time 23999.80
785 acceleration/energy drift too large 3.26009596489821
786 16.0629568742864 split increased to 2 itime 125211
788 acceleration/energy drift too large 6.80060350055030
789 16.6785546562647 split increased to 2 itime 127479
791 acceleration/energy drift too large 4.91600791108303
792 14.8566238299350 split increased to 2 itime 127638
794 acceleration/energy drift too large 6.91451069124532
795 21.8972932842505 split increased to 2 itime 128164
797 acceleration/energy drift too large 4.92507006777148
798 15.2436442865811 split increased to 2 itime 129227
800 acceleration/energy drift too large 6.96484866334159
801 18.9791603143607 split increased to 2 itime 129820
803 Velocities reset to random values, time 25999.80
804 acceleration/energy drift too large 7.45056527751399
805 15.8993402779271 split increased to 2 itime 131915
807 acceleration/energy drift too large 9.27425899925672
808 37.5216457604321 split increased to 2 itime 132219
810 acceleration/energy drift too large 9.39184476074993
811 40.5798472981761 split increased to 2 itime 132270
813 acceleration/energy drift too large 8.44507074786582
814 34.2621568441437 split increased to 2 itime 137662
816 Velocities reset to random values, time 27999.80
817 acceleration/energy drift too large 8.36245564711165
818 35.5844371880894 split increased to 2 itime 141293
820 acceleration/energy drift too large 6.59096086687037
821 19.1436493642670 split increased to 2 itime 141714
823 acceleration/energy drift too large 9.09021364242806
824 46.5960331038827 split increased to 2 itime 145799
826 acceleration/energy drift too large 9.36874222012710
827 25.0967123642648 split increased to 2 itime 146601
829 acceleration/energy drift too large 6.01173806931324
830 10.9884950783542 split increased to 2 itime 147939
832 acceleration/energy drift too large 2.41971520206310
833 11.3443466462981 split increased to 2 itime 149223
835 Velocities reset to random values, time 29999.80
836 acceleration/energy drift too large 6.75957500116144
837 33.4297167955104 split increased to 2 itime 154164
839 acceleration/energy drift too large 7.82359617138981
840 29.3664570733381 split increased to 2 itime 156294
842 acceleration/energy drift too large 7.84961185108202
843 30.5374479903733 split increased to 2 itime 158740
845 acceleration/energy drift too large 1.18032490283914
846 11.8937753473152 split increased to 2 itime 158741
848 acceleration/energy drift too large 8.17564834243562
849 20.6479243754346 split increased to 2 itime 158754
851 Velocities reset to random values, time 31999.80
852 acceleration/energy drift too large 9.35215546729979
853 40.8357339570788 split increased to 2 itime 160184
855 acceleration/energy drift too large 4.56922707050231
856 10.7608413316445 split increased to 2 itime 162213
858 acceleration/energy drift too large 3.56151586327467
859 10.3891869741882 split increased to 2 itime 164080
861 acceleration/energy drift too large 5.15368972935594
862 12.4281359253460 split increased to 2 itime 164588
864 acceleration/energy drift too large 9.21359592076685
865 33.2667358403823 split increased to 2 itime 165810
867 Velocities reset to random values, time 33999.80
868 acceleration/energy drift too large 4.08672681103092
869 11.5638686758799 split increased to 2 itime 171120
871 acceleration/energy drift too large 3.93396405840229
872 11.6084177058105 split increased to 2 itime 178084
874 acceleration/energy drift too large 10.6963980055373
875 70.2804200237435 split increased to 2 itime 179705
877 Velocities reset to random values, time 35999.80
878 acceleration/energy drift too large 4.24945491006133
879 10.4374398390279 split increased to 2 itime 180119
881 acceleration/energy drift too large 5.58115471837639
882 17.1786623604355 split increased to 2 itime 181962
884 acceleration/energy drift too large 6.24721305713827
885 20.3668632369702 split increased to 2 itime 185351
887 acceleration/energy drift too large 4.79922694050550
888 10.1870011980402 split increased to 2 itime 186901
890 acceleration/energy drift too large 13.7478300021710
891 91.0998550019934 split increased to 2 itime 188799
893 acceleration/energy drift too large 4.00200927534877
894 10.4357505583174 split increased to 2 itime 189129
896 acceleration/energy drift too large 4.49904659741736
897 14.4851554326298 split increased to 2 itime 189787
899 acceleration/energy drift too large 2.63352653178519
900 17.5153138741427 split increased to 2 itime 189926
902 Velocities reset to random values, time 37999.80
903 acceleration/energy drift too large 2.15971555320186
904 12.0927111165488 split increased to 2 itime 191438
906 acceleration/energy drift too large 5.11488518385311
907 12.6510033583978 split increased to 2 itime 191552
909 acceleration/energy drift too large 6.71785908127635
910 29.4698223327966 split increased to 2 itime 194791
912 acceleration/energy drift too large 6.48587913575991
913 25.1388882565480 split increased to 2 itime 196417
915 Velocities reset to random values, time 39999.80
916 REMD synchro at 200000
917 ntwx_cache 1 1 1 1 1 1 1 1
919 REMD gather times= 71.3125000000000 0.000000000000000E+000
920 REMD writing rst time= 3.906250000000000E-003
921 REMD writing traj time= 0.000000000000000E+000
923 ACC 1 250.00000 0.00000 2
924 ACC 2 260.00000 1.00000 2
925 ACC 3 270.00000 0.00000 2
926 ACC 4 280.00000 0.50000 2
927 ACC 5 290.00000 0.50000 2
928 ACC 6 300.00000 0.00000 2
929 ACC 7 310.00000 1.00000 2
930 REMD scatter time= 0.000000000000000E+000
931 REMD exchange time= 3.906250000000000E-003
932 acceleration/energy drift too large 5.04986959202015
933 17.4423959027605 split increased to 2 itime 200453
935 acceleration/energy drift too large 1.77120798243602
936 14.0383236025490 split increased to 2 itime 200868
938 acceleration/energy drift too large 7.06139868639983
939 40.4883518399707 split increased to 2 itime 201059
941 acceleration/energy drift too large 3.61119911032072
942 10.3704621121687 split increased to 2 itime 204048
944 acceleration/energy drift too large 5.83867945112137
945 14.5248846021839 split increased to 2 itime 204843
947 acceleration/energy drift too large 7.84194152794477
948 35.1685466291038 split increased to 2 itime 209391
950 Velocities reset to random values, time 41999.80
951 acceleration/energy drift too large 6.47067855303554
952 18.6943386246348 split increased to 2 itime 210412
954 acceleration/energy drift too large 3.48583219935949
955 12.6107197644507 split increased to 2 itime 211341
957 acceleration/energy drift too large 4.72229409882591
958 16.5838798171601 split increased to 2 itime 212797
960 acceleration/energy drift too large 4.76762352198106
961 14.0830207487805 split increased to 2 itime 214292
963 acceleration/energy drift too large 7.76850500615964
964 26.9398599462844 split increased to 2 itime 214699
966 acceleration/energy drift too large 0.689801579848072
967 10.3029318731357 split increased to 2 itime 216506
969 acceleration/energy drift too large 5.12052281477349
970 27.3311938058947 split increased to 2 itime 217205
972 acceleration/energy drift too large 3.05356589478615
973 18.9360326681612 split increased to 2 itime 217683
975 acceleration/energy drift too large 1.73186194377800
976 16.0554162672545 split increased to 2 itime 218057
978 acceleration/energy drift too large 2.32285477862741
979 11.1026929280745 split increased to 2 itime 218773
981 acceleration/energy drift too large 3.65549288541357
982 16.6458499238341 split increased to 2 itime 219390
984 acceleration/energy drift too large 5.18715372201414
985 10.8093805823300 split increased to 2 itime 219922
987 Velocities reset to random values, time 43999.80
988 acceleration/energy drift too large 2.95447992286656
989 12.7652994902160 split increased to 2 itime 220760
991 acceleration/energy drift too large 2.19720813832940
992 10.7163808859348 split increased to 2 itime 222985
994 acceleration/energy drift too large 2.35503101882773
995 10.4528995583693 split increased to 2 itime 223502
997 acceleration/energy drift too large 5.60633372113346
998 20.2046253665332 split increased to 2 itime 225519
1000 acceleration/energy drift too large 4.09952203419512
1001 12.6995151274614 split increased to 2 itime 225845
1003 acceleration/energy drift too large 3.58490772926469
1004 13.9832460465008 split increased to 2 itime 226427
1006 acceleration/energy drift too large 4.85636683302399
1007 17.2042074214705 split increased to 2 itime 226705
1009 acceleration/energy drift too large 2.76912420851851
1010 10.4879736432583 split increased to 2 itime 226791
1012 acceleration/energy drift too large 4.99401916369597
1013 12.4041423089320 split increased to 2 itime 228130
1015 acceleration/energy drift too large 5.52815849245301
1016 20.5182879241915 split increased to 2 itime 228750
1018 acceleration/energy drift too large 3.91152817196886
1019 16.3911533803617 split increased to 2 itime 229413
1021 acceleration/energy drift too large 3.35671070855631
1022 10.3577882038775 split increased to 2 itime 229637
1024 Velocities reset to random values, time 45999.80
1025 acceleration/energy drift too large 4.71773336271431
1026 12.3412921631413 split increased to 2 itime 231682
1028 acceleration/energy drift too large 6.46130904597427
1029 17.2600598523557 split increased to 2 itime 232079
1031 acceleration/energy drift too large 4.81864082697411
1032 15.7078644678088 split increased to 2 itime 232740
1034 acceleration/energy drift too large 6.07060701758781
1035 22.2710475485534 split increased to 2 itime 232898
1037 acceleration/energy drift too large 1.55401098553480
1038 12.2942970770967 split increased to 2 itime 232899
1040 acceleration/energy drift too large 8.56225911851462
1041 36.7691264090566 split increased to 2 itime 233988
1043 acceleration/energy drift too large 6.03366503799934
1044 18.4107234516097 split increased to 2 itime 234528
1046 acceleration/energy drift too large 6.90478983998945
1047 35.4679562638542 split increased to 2 itime 235613
1049 acceleration/energy drift too large 8.79177356426004
1050 23.5983617173168 split increased to 2 itime 236760
1052 Velocities reset to random values, time 47999.80
1053 acceleration/energy drift too large 3.13349280420372
1054 21.0777539445496 split increased to 2 itime 241844
1056 acceleration/energy drift too large 5.70343528148501
1057 19.6373014647953 split increased to 2 itime 245606
1059 acceleration/energy drift too large 5.93027026250220
1060 20.6984200040141 split increased to 2 itime 247425
1062 acceleration/energy drift too large 2.04708450608541
1063 10.9545873231158 split increased to 2 itime 247879
1065 acceleration/energy drift too large 5.16134116962011
1066 26.6408486701170 split increased to 2 itime 248850
1068 acceleration/energy drift too large 4.94552760239726
1069 20.4337809765788 split increased to 2 itime 248973
1071 acceleration/energy drift too large 9.57504176430275
1072 41.6627065022533 split increased to 2 itime 248983
1074 acceleration/energy drift too large 8.65403580638828
1075 37.7243114734647 split increased to 2 itime 249089
1077 Velocities reset to random values, time 49999.80
1078 acceleration/energy drift too large 8.50828510865141
1079 22.5380235932200 split increased to 2 itime 252210
1081 acceleration/energy drift too large 2.15227775469943
1082 15.8173695717929 split increased to 2 itime 252264
1084 acceleration/energy drift too large 4.42232239123855
1085 12.4473247388807 split increased to 2 itime 253237
1087 acceleration/energy drift too large 0.275439253550858
1088 11.8146853352462 split increased to 2 itime 255582
1090 acceleration/energy drift too large 9.41994076825744
1091 40.1045699911803 split increased to 2 itime 257698
1093 acceleration/energy drift too large 5.97142008948969
1094 13.8498713687809 split increased to 2 itime 257812
1096 Velocities reset to random values, time 51999.80
1097 acceleration/energy drift too large 3.86230856893856
1098 11.3684738531104 split increased to 2 itime 260054
1100 acceleration/energy drift too large 4.59331585948751
1101 15.2648443597969 split increased to 2 itime 264822
1103 acceleration/energy drift too large 7.41117430525506
1104 38.7904390095289 split increased to 2 itime 266674
1106 acceleration/energy drift too large 4.26383770339643
1107 22.5065579939597 split increased to 2 itime 266937
1109 acceleration/energy drift too large 4.55826758571458
1110 21.5289783334577 split increased to 2 itime 268296
1112 acceleration/energy drift too large 7.84321474044143
1113 26.9197661528877 split increased to 2 itime 268607
1115 Velocities reset to random values, time 53999.80
1116 acceleration/energy drift too large 4.21736897733046
1117 12.5835075642591 split increased to 2 itime 270947
1119 acceleration/energy drift too large 5.45680817312916
1120 15.5139334055430 split increased to 2 itime 273994
1122 acceleration/energy drift too large 2.94584084987492
1123 17.5273976533489 split increased to 2 itime 275667
1125 acceleration/energy drift too large 7.82008741209676
1126 23.7680629470853 split increased to 2 itime 276191
1128 acceleration/energy drift too large 5.91185136005424
1129 14.3409776734183 split increased to 2 itime 276602
1131 acceleration/energy drift too large 9.30373474768225
1132 39.2288712189322 split increased to 2 itime 277342
1134 acceleration/energy drift too large 5.12842366453655
1135 17.3401709724544 split increased to 2 itime 278632
1137 acceleration/energy drift too large 4.88538108886889
1138 29.4475700374634 split increased to 2 itime 279153
1140 Velocities reset to random values, time 55999.80
1141 acceleration/energy drift too large 12.1214321616001
1142 63.9136807420454 split increased to 2 itime 280160
1144 acceleration/energy drift too large 4.11198024867563
1145 14.9258096683145 split increased to 2 itime 280388
1147 acceleration/energy drift too large 6.11379759441672
1148 15.5433300464461 split increased to 2 itime 282281
1150 acceleration/energy drift too large 3.83780927679593
1151 13.0738657259651 split increased to 2 itime 282733
1153 acceleration/energy drift too large 4.40603350636841
1154 19.4912528508841 split increased to 2 itime 285061
1156 acceleration/energy drift too large 5.12667437599219
1157 32.1625954459446 split increased to 2 itime 285843
1159 acceleration/energy drift too large 2.85336066414799
1160 13.1085424651594 split increased to 2 itime 285914
1162 Velocities reset to random values, time 57999.80
1163 acceleration/energy drift too large 4.56824504736003
1164 12.6444284802434 split increased to 2 itime 290424
1166 acceleration/energy drift too large 3.87878465965689
1167 10.1604863831226 split increased to 2 itime 291198
1169 acceleration/energy drift too large 8.60931865398679
1170 13.5943096231981 split increased to 2 itime 291220
1172 acceleration/energy drift too large 4.65627251943672
1173 14.5742852291969 split increased to 2 itime 295521
1175 acceleration/energy drift too large 8.71060369452743
1176 31.9004966595120 split increased to 2 itime 295550
1178 acceleration/energy drift too large 5.12102610734973
1179 17.1668382722410 split increased to 2 itime 297413
1181 acceleration/energy drift too large 6.70318389972560
1182 19.0602414327526 split increased to 2 itime 297986
1184 acceleration/energy drift too large 4.90237132099975
1185 14.1028315828767 split increased to 2 itime 298049
1187 acceleration/energy drift too large 0.000000000000000E+000
1188 10.1417049071437 split increased to 2 itime 298050
1190 acceleration/energy drift too large 5.65555810808125
1191 41.4868079146133 split increased to 2 itime 298417
1193 acceleration/energy drift too large 5.43229464474315
1194 13.8998520544523 split increased to 2 itime 298899
1196 Velocities reset to random values, time 59999.80
1197 REMD synchro at 300000
1198 ntwx_cache 1 1 1 1 1 1 1 1
1200 REMD gather times= 106.820312500000 0.000000000000000E+000
1201 REMD writing rst time= 3.906250000000000E-003
1202 REMD writing traj time= 0.000000000000000E+000
1204 ACC 1 250.00000 0.33333 3
1205 ACC 2 260.00000 1.00000 3
1206 ACC 3 270.00000 0.00000 3
1207 ACC 4 280.00000 0.66667 3
1208 ACC 5 290.00000 0.33333 3
1209 ACC 6 300.00000 0.33333 3
1210 ACC 7 310.00000 0.66667 3
1211 REMD scatter time= 0.000000000000000E+000
1212 REMD exchange time= 3.906250000000000E-003
1213 acceleration/energy drift too large 7.35367327845477
1214 20.9214420151335 split increased to 2 itime 300773
1216 acceleration/energy drift too large 6.78989382173155
1217 19.8029828194885 split increased to 2 itime 300969
1219 acceleration/energy drift too large 5.12573017383980
1220 14.2364121949043 split increased to 2 itime 306760
1222 acceleration/energy drift too large 6.55162723167004
1223 21.3452305347537 split increased to 2 itime 309522
1225 acceleration/energy drift too large 5.42353852781227
1226 16.6293535288344 split increased to 2 itime 309761
1228 Velocities reset to random values, time 61999.80
1229 acceleration/energy drift too large 3.23889653535032
1230 15.7317294457189 split increased to 2 itime 310691
1232 acceleration/energy drift too large 3.06279839621308
1233 11.2823995345813 split increased to 2 itime 310837
1235 acceleration/energy drift too large 5.95275204371731
1236 23.7990889338938 split increased to 2 itime 314175
1238 acceleration/energy drift too large 2.10792959972041
1239 10.9581796518699 split increased to 2 itime 314420
1241 acceleration/energy drift too large 2.36326887750937
1242 10.2192149117571 split increased to 2 itime 314734
1244 acceleration/energy drift too large 2.12790661630468
1245 10.5022673582976 split increased to 2 itime 315054
1247 acceleration/energy drift too large 3.73550685807948
1248 12.8630928590016 split increased to 2 itime 317893
1250 acceleration/energy drift too large 4.65661335551136
1251 17.5605298101154 split increased to 2 itime 319752
1253 acceleration/energy drift too large 8.25184122192299
1254 38.9796137074094 split increased to 2 itime 319848
1256 acceleration/energy drift too large 9.98445053141850
1257 43.7801007623462 split increased to 2 itime 319862
1259 acceleration/energy drift too large 4.87802310806314
1260 18.3454748983627 split increased to 2 itime 319891
1262 Velocities reset to random values, time 63999.80
1263 acceleration/energy drift too large 3.74651357136715
1264 10.1310118324512 split increased to 2 itime 320074
1266 acceleration/energy drift too large 3.29102321256197
1267 10.2856452283981 split increased to 2 itime 320091
1269 acceleration/energy drift too large 2.72574311189301
1270 10.2454733224449 split increased to 2 itime 320092
1272 acceleration/energy drift too large 3.68778021687683
1273 10.4178185310908 split increased to 2 itime 320118
1275 acceleration/energy drift too large 6.28828378546653
1276 19.3874236682652 split increased to 2 itime 322733
1278 acceleration/energy drift too large 6.00718317089397
1279 27.9139512986341 split increased to 2 itime 324033
1281 acceleration/energy drift too large 4.76966061527189
1282 13.2108599143272 split increased to 2 itime 324417
1284 acceleration/energy drift too large 10.3415554037085
1285 50.6069233836537 split increased to 2 itime 324579
1287 acceleration/energy drift too large 7.34470740114270
1288 15.2805029692579 split increased to 2 itime 325636
1290 acceleration/energy drift too large 8.73462824416868
1291 35.3192103659400 split increased to 2 itime 326429
1293 acceleration/energy drift too large 5.78504739262277
1294 14.7601123661241 split increased to 2 itime 327431
1296 Velocities reset to random values, time 65999.80
1297 acceleration/energy drift too large 4.10052059161875
1298 11.9119238457208 split increased to 2 itime 330153
1300 acceleration/energy drift too large 4.84313096892538
1301 15.9612891830595 split increased to 2 itime 331151
1303 acceleration/energy drift too large 3.88519136967124
1304 10.1333548831864 split increased to 2 itime 332952
1306 acceleration/energy drift too large 14.0180250529983
1307 71.4236155543714 split increased to 2 itime 334414
1309 acceleration/energy drift too large 8.09659531463820
1310 33.4074353746263 split increased to 2 itime 335607
1312 acceleration/energy drift too large 4.83787428394441
1313 12.6559769656188 split increased to 2 itime 337246
1315 acceleration/energy drift too large 4.01925590012436
1316 10.3800078141572 split increased to 2 itime 337543
1318 Velocities reset to random values, time 67999.80
1319 acceleration/energy drift too large 5.75806757951017
1320 14.8481276324008 split increased to 2 itime 340043
1322 acceleration/energy drift too large 9.49863327793092
1323 42.7253111914461 split increased to 2 itime 340533
1325 acceleration/energy drift too large 6.11398065869347
1326 11.6716675452473 split increased to 2 itime 341006
1328 acceleration/energy drift too large 6.10457354812252
1329 18.4520868488829 split increased to 2 itime 342058
1331 acceleration/energy drift too large 4.28786336275159
1332 14.2798607765123 split increased to 2 itime 344190
1334 acceleration/energy drift too large 7.89039096881630
1335 24.9334882081709 split increased to 2 itime 347945
1337 acceleration/energy drift too large 8.26289683278602
1338 24.4093439540585 split increased to 2 itime 349348
1340 Velocities reset to random values, time 69999.80
1341 acceleration/energy drift too large 2.64128889508357
1342 12.0315473791651 split increased to 2 itime 351553
1344 acceleration/energy drift too large 4.82970237461517
1345 13.5992711587789 split increased to 2 itime 352523
1347 acceleration/energy drift too large 7.55084874761397
1348 28.2602671429188 split increased to 2 itime 358268
1350 acceleration/energy drift too large 8.94764483932842
1351 35.5760339508988 split increased to 2 itime 358477
1353 acceleration/energy drift too large 4.28015471588924
1354 10.7009988051356 split increased to 2 itime 358478
1356 Velocities reset to random values, time 71999.80
1357 acceleration/energy drift too large 9.26969001226770
1358 42.7830304475367 split increased to 2 itime 364147
1360 acceleration/energy drift too large 4.67586347621599
1361 12.5482541376921 split increased to 2 itime 366519
1363 acceleration/energy drift too large 6.41481318096808
1364 14.4082845810489 split increased to 2 itime 367400
1366 acceleration/energy drift too large 3.94923410567777
1367 11.6983875440461 split increased to 2 itime 367443
1369 acceleration/energy drift too large 3.46240637809543
1370 10.8170229129344 split increased to 2 itime 368444
1372 Velocities reset to random values, time 73999.80
1373 acceleration/energy drift too large 6.86176904284407
1374 15.4940508931412 split increased to 2 itime 370062
1376 acceleration/energy drift too large 5.12084004739841
1377 16.2574632464893 split increased to 2 itime 370452
1379 acceleration/energy drift too large 6.76099083635789
1380 11.5846290838049 split increased to 2 itime 374196
1382 acceleration/energy drift too large 5.37735058611209
1383 11.7371502364196 split increased to 2 itime 374990
1385 acceleration/energy drift too large 7.47771109218572
1386 23.8251093422440 split increased to 2 itime 376242
1388 acceleration/energy drift too large 6.30886673124347
1389 20.6672578587837 split increased to 2 itime 377368
1391 acceleration/energy drift too large 5.58394265782339
1392 13.7088097288468 split increased to 2 itime 377713
1394 Velocities reset to random values, time 75999.80
1395 acceleration/energy drift too large 3.75985341363485
1396 10.9203595229680 split increased to 2 itime 380449
1398 acceleration/energy drift too large 4.61595659027962
1399 10.0285448996338 split increased to 2 itime 381941
1401 acceleration/energy drift too large 14.7929013117910
1402 79.8142561748281 split increased to 2 itime 385639
1404 acceleration/energy drift too large 2.88876974459196
1405 13.8007780886163 split increased to 4 itime 385639
1407 acceleration/energy drift too large 5.35939974367396
1408 13.4228459123920 split increased to 2 itime 386353
1410 acceleration/energy drift too large 6.54722075548949
1411 14.7786217610687 split increased to 2 itime 387391
1413 acceleration/energy drift too large 5.81280427651640
1414 10.4829174377707 split increased to 2 itime 389495
1416 acceleration/energy drift too large 7.95659278752673
1417 20.8084719246384 split increased to 2 itime 389747
1419 Velocities reset to random values, time 77999.80
1420 acceleration/energy drift too large 5.97699623434320
1421 13.8708554472410 split increased to 2 itime 390042
1423 acceleration/energy drift too large 12.0160311647675
1424 58.8595555573153 split increased to 2 itime 391159
1426 acceleration/energy drift too large 6.28457980185172
1427 20.0315510444667 split increased to 2 itime 391531
1429 acceleration/energy drift too large 8.04272419132209
1430 34.7128567403093 split increased to 2 itime 391617
1432 acceleration/energy drift too large 8.85626058425943
1433 20.5868521258332 split increased to 2 itime 392558
1435 acceleration/energy drift too large 2.56791406558682
1436 21.9318063886533 split increased to 2 itime 394052
1438 acceleration/energy drift too large 5.79279614744002
1439 10.8272090192592 split increased to 2 itime 397578
1441 Velocities reset to random values, time 79999.80
1442 REMD synchro at 400000
1443 ntwx_cache 1 1 1 1 1 1 1 1
1445 REMD gather times= 142.207031250000 0.000000000000000E+000
1446 REMD writing rst time= 3.906250000000000E-003
1447 REMD writing traj time= 0.000000000000000E+000
1449 ACC 1 250.00000 0.50000 4
1450 ACC 2 260.00000 0.75000 4
1451 ACC 3 270.00000 0.25000 4
1452 ACC 4 280.00000 0.75000 4
1453 ACC 5 290.00000 0.50000 4
1454 ACC 6 300.00000 0.25000 4
1455 ACC 7 310.00000 0.75000 4
1456 REMD scatter time= 0.000000000000000E+000
1457 REMD exchange time= 3.906250000000000E-003
1458 acceleration/energy drift too large 4.14567228098298
1459 10.1578960684591 split increased to 2 itime 400239
1461 acceleration/energy drift too large 5.26879957487070
1462 14.9554992185830 split increased to 2 itime 403068
1464 acceleration/energy drift too large 6.18212511832475
1465 13.8497003007966 split increased to 2 itime 403703
1467 acceleration/energy drift too large 3.13574683222475
1468 20.6003491953937 split increased to 2 itime 403986
1470 acceleration/energy drift too large 4.86642858228489
1471 10.4745895797771 split increased to 2 itime 405458
1473 acceleration/energy drift too large 9.57678893274423
1474 41.8164349224563 split increased to 2 itime 407330
1476 acceleration/energy drift too large 5.74643317022720
1477 17.6640554807391 split increased to 2 itime 407858
1479 acceleration/energy drift too large 8.42855117796255
1480 36.4545138182843 split increased to 2 itime 408162
1482 acceleration/energy drift too large 2.12413667696868
1483 10.7871231250817 split increased to 2 itime 409232
1485 acceleration/energy drift too large 4.71100166918187
1486 20.3524236996367 split increased to 2 itime 409536
1488 acceleration/energy drift too large 6.35337386900691
1489 15.7638626073734 split increased to 2 itime 409911
1491 Velocities reset to random values, time 81999.80
1492 acceleration/energy drift too large 4.98978628172275
1493 26.9995069999471 split increased to 2 itime 410033
1495 acceleration/energy drift too large 4.81677407642133
1496 10.3512421931891 split increased to 2 itime 410511
1498 acceleration/energy drift too large 4.52330948418696
1499 10.3258244589606 split increased to 2 itime 410698
1501 acceleration/energy drift too large 6.88819219583650
1502 11.0560422631759 split increased to 2 itime 411348
1504 acceleration/energy drift too large 4.86962350633540
1505 17.0945531822521 split increased to 2 itime 411351
1507 acceleration/energy drift too large 1.88156696200276
1508 10.3421448806290 split increased to 2 itime 411759
1510 acceleration/energy drift too large 5.73366917099341
1511 15.3661744697827 split increased to 2 itime 412122
1513 acceleration/energy drift too large 11.3314904545428
1514 58.8117035957041 split increased to 2 itime 412980
1516 acceleration/energy drift too large 4.19616087679523
1517 11.3975413678154 split increased to 2 itime 414926
1519 acceleration/energy drift too large 9.22093351213105
1520 39.9102569263772 split increased to 2 itime 415199
1522 acceleration/energy drift too large 13.6999565807434
1523 97.1386513239219 split increased to 2 itime 415470
1525 acceleration/energy drift too large 8.38594431501939
1526 39.1092958788721 split increased to 2 itime 415702
1528 acceleration/energy drift too large 6.15071490150246
1529 12.8677661513302 split increased to 2 itime 415840
1531 acceleration/energy drift too large 5.81221726591516
1532 13.4493560133215 split increased to 2 itime 415872
1534 acceleration/energy drift too large 5.77047191820640
1535 30.6824346361908 split increased to 2 itime 416954
1537 acceleration/energy drift too large 6.89063540129696
1538 19.9581605868142 split increased to 2 itime 417469
1540 acceleration/energy drift too large 5.33664948054752
1541 28.2304603771255 split increased to 2 itime 417519
1543 acceleration/energy drift too large 2.06516833029651
1544 16.8491351660898 split increased to 2 itime 417520
1546 acceleration/energy drift too large 2.10635687252004
1547 12.2726846527051 split increased to 2 itime 417724
1549 acceleration/energy drift too large 9.70107182906802
1550 51.4276685346757 split increased to 2 itime 418042
1552 acceleration/energy drift too large 11.4256124324001
1553 58.2059294231570 split increased to 2 itime 418358
1555 acceleration/energy drift too large 10.7827002501673
1556 50.8778503669460 split increased to 2 itime 418752
1558 acceleration/energy drift too large 3.38779869238113
1559 14.2949788584074 split increased to 2 itime 419039
1561 acceleration/energy drift too large 7.73775161940364
1562 19.0972736713189 split increased to 2 itime 419548
1564 Velocities reset to random values, time 83999.80
1565 acceleration/energy drift too large 5.68605719055494
1566 21.6155603471239 split increased to 2 itime 420225
1568 acceleration/energy drift too large 5.68892820627231
1569 19.4118502192566 split increased to 2 itime 420861
1571 acceleration/energy drift too large 10.0439734218588
1572 47.2487033187966 split increased to 2 itime 421670
1574 acceleration/energy drift too large 5.47339412743500
1575 33.2829258899845 split increased to 2 itime 422120
1577 acceleration/energy drift too large 6.19600868142090
1578 19.2464493455467 split increased to 2 itime 422162
1580 acceleration/energy drift too large 4.42550335198184
1581 13.3002774407281 split increased to 2 itime 422313
1583 acceleration/energy drift too large 7.61733544602201
1584 19.1646738304554 split increased to 2 itime 424281
1586 acceleration/energy drift too large 5.51313231984201
1587 13.1304765302765 split increased to 2 itime 429269
1589 acceleration/energy drift too large 3.89946265645200
1590 13.0965168402541 split increased to 2 itime 429391
1592 Velocities reset to random values, time 85999.80
1593 acceleration/energy drift too large 3.00944054106349
1594 21.7443452420508 split increased to 2 itime 430461
1596 acceleration/energy drift too large 14.8954181967819
1597 88.4048105887835 split increased to 2 itime 431823
1599 acceleration/energy drift too large 9.94176516095727
1600 42.4872497219224 split increased to 2 itime 432022
1602 acceleration/energy drift too large 6.23470882474163
1603 15.5525453252929 split increased to 2 itime 432171
1605 acceleration/energy drift too large 5.41918616258370
1606 17.1080467249397 split increased to 2 itime 432500
1608 acceleration/energy drift too large 2.27676135901298
1609 18.5049601529521 split increased to 2 itime 433330
1611 acceleration/energy drift too large 7.00769995839438
1612 19.2896079520490 split increased to 2 itime 433613
1614 acceleration/energy drift too large 6.93690090424629
1615 17.8341756590310 split increased to 2 itime 434441
1617 acceleration/energy drift too large 5.55354232096533
1618 11.4205064214690 split increased to 2 itime 435356
1620 acceleration/energy drift too large 5.14853138938794
1621 10.6050654215215 split increased to 2 itime 435618
1623 acceleration/energy drift too large 6.60092337728288
1624 33.0101512112822 split increased to 2 itime 437350
1626 Velocities reset to random values, time 87999.80
1627 acceleration/energy drift too large 13.6592896856749
1628 88.9015219630973 split increased to 2 itime 441774
1630 acceleration/energy drift too large 2.46348004182816
1631 12.3782291996004 split increased to 4 itime 441774
1633 acceleration/energy drift too large 3.54043967380647
1634 10.0486808607833 split increased to 2 itime 445866
1636 acceleration/energy drift too large 2.92455430247481
1637 12.6524247842736 split increased to 2 itime 445867
1639 acceleration/energy drift too large 7.67544554731927
1640 19.4810564394497 split increased to 2 itime 446724
1642 acceleration/energy drift too large 3.90099766073171
1643 23.3560809141264 split increased to 2 itime 447228
1645 acceleration/energy drift too large 4.45798668066122
1646 18.9807961373059 split increased to 2 itime 447281
1648 acceleration/energy drift too large 5.38438019262344
1649 15.3390845045811 split increased to 2 itime 447978
1651 acceleration/energy drift too large 7.83099699189810
1652 30.8507751399870 split increased to 2 itime 448101
1654 acceleration/energy drift too large 4.00293276106146
1655 10.8990379064475 split increased to 2 itime 449799
1657 Velocities reset to random values, time 89999.80
1658 acceleration/energy drift too large 5.44186349482767
1659 11.7812184181700 split increased to 2 itime 450609
1661 acceleration/energy drift too large 3.69746589967971
1662 26.7797868914454 split increased to 2 itime 450725
1664 acceleration/energy drift too large 4.90272624177840
1665 15.5522169854892 split increased to 2 itime 451433
1667 acceleration/energy drift too large 3.82784652554982
1668 10.1898089243181 split increased to 2 itime 451879
1670 acceleration/energy drift too large 5.56788751877978
1671 11.8970075207578 split increased to 2 itime 452078
1673 acceleration/energy drift too large 2.76614285514433
1674 10.5797415108156 split increased to 2 itime 453603
1676 acceleration/energy drift too large 7.25151819919390
1677 20.0896368521627 split increased to 2 itime 453866
1679 acceleration/energy drift too large 4.69451494698192
1680 14.5495489447828 split increased to 2 itime 455115
1682 acceleration/energy drift too large 3.38606018946030
1683 15.1745359112982 split increased to 2 itime 459874
1685 Velocities reset to random values, time 91999.80
1686 acceleration/energy drift too large 7.28381859127254
1687 28.8170158661161 split increased to 2 itime 460048
1689 acceleration/energy drift too large 5.50560429472906
1690 17.9092464370252 split increased to 2 itime 460057
1692 acceleration/energy drift too large 4.23591585270680
1693 20.5737691935078 split increased to 2 itime 461251
1695 acceleration/energy drift too large 2.97364607213663
1696 16.2878430012388 split increased to 2 itime 462933
1698 acceleration/energy drift too large 6.19520367692832
1699 17.4084279927807 split increased to 2 itime 464563
1701 acceleration/energy drift too large 4.58270491687804
1702 17.4416067257404 split increased to 2 itime 467590
1704 acceleration/energy drift too large 5.69178354110884
1705 17.2005257371764 split increased to 2 itime 467903
1707 Velocities reset to random values, time 93999.80
1708 acceleration/energy drift too large 6.36991829220413
1709 16.7399045121755 split increased to 2 itime 471061
1711 acceleration/energy drift too large 6.66292893746631
1712 26.6111200024138 split increased to 2 itime 471818
1714 acceleration/energy drift too large 9.16590331677039
1715 44.3675816236730 split increased to 2 itime 474251
1717 acceleration/energy drift too large 2.24213841823808
1718 10.6467743867935 split increased to 4 itime 474251
1720 acceleration/energy drift too large 6.07530930255569
1721 19.3861838883052 split increased to 2 itime 474615
1723 acceleration/energy drift too large 4.67360320512719
1724 12.2887885754669 split increased to 2 itime 474986
1726 acceleration/energy drift too large 7.39388547960362
1727 23.3712512346473 split increased to 2 itime 477796
1729 acceleration/energy drift too large 3.81045958994541
1730 12.1411538393427 split increased to 2 itime 477824
1732 acceleration/energy drift too large 14.2587939552438
1733 94.1841505100999 split increased to 2 itime 478076
1735 acceleration/energy drift too large 4.35867205411145
1736 18.7295623271397 split increased to 2 itime 478289
1738 Velocities reset to random values, time 95999.80
1739 acceleration/energy drift too large 9.85753820722132
1740 42.7191060195763 split increased to 2 itime 480521
1742 acceleration/energy drift too large 8.12583973580350
1743 29.5642994627241 split increased to 2 itime 480870
1745 acceleration/energy drift too large 13.9133803334951
1746 88.8021900448253 split increased to 2 itime 481887
1748 acceleration/energy drift too large 13.9770945592872
1749 89.1611692231718 split increased to 2 itime 482673
1751 acceleration/energy drift too large 6.42504158721127
1752 20.7530410264628 split increased to 2 itime 483191
1754 acceleration/energy drift too large 4.91410421910848
1755 16.4803014126304 split increased to 2 itime 483985
1757 acceleration/energy drift too large 3.95323394703519
1758 10.0091370668373 split increased to 2 itime 484203
1760 acceleration/energy drift too large 2.27882666315951
1761 11.1731607585690 split increased to 2 itime 484404
1763 acceleration/energy drift too large 3.94548236930482
1764 12.2148081969839 split increased to 2 itime 484957
1766 acceleration/energy drift too large 5.80668254820707
1767 20.3726089590318 split increased to 2 itime 485342
1769 acceleration/energy drift too large 4.49839829765005
1770 12.1140974876646 split increased to 2 itime 485838
1772 acceleration/energy drift too large 7.02534933565054
1773 20.0475189803911 split increased to 2 itime 488704
1775 acceleration/energy drift too large 6.09847510591320
1776 27.7575355802442 split increased to 2 itime 488959
1778 acceleration/energy drift too large 3.14467409999345
1779 24.8978911055659 split increased to 2 itime 489188
1781 Velocities reset to random values, time 97999.80
1782 acceleration/energy drift too large 5.45496156591142
1783 12.8080092496226 split increased to 2 itime 490079
1785 acceleration/energy drift too large 4.01837516405972
1786 16.7376477139302 split increased to 2 itime 491192
1788 acceleration/energy drift too large 3.02913904319764
1789 15.5200565060933 split increased to 2 itime 491194
1791 acceleration/energy drift too large 6.29165591621433
1792 21.9411176356098 split increased to 2 itime 491333
1794 acceleration/energy drift too large 6.16037712430891
1795 22.2576029652741 split increased to 2 itime 491816
1797 acceleration/energy drift too large 6.88356193156306
1798 23.4281341799772 split increased to 2 itime 492025
1800 acceleration/energy drift too large 8.82246812127039
1801 22.1502942207221 split increased to 2 itime 492336
1803 acceleration/energy drift too large 2.66397446631173
1804 19.8380799829167 split increased to 2 itime 493122
1806 acceleration/energy drift too large 4.10704288076487
1807 13.1472900850458 split increased to 2 itime 494424
1809 acceleration/energy drift too large 4.55356362668030
1810 13.1992717368682 split increased to 2 itime 495279
1812 acceleration/energy drift too large 2.40735082200164
1813 13.0407729891832 split increased to 2 itime 495296
1815 acceleration/energy drift too large 7.41267982959629
1816 28.8525924789304 split increased to 2 itime 495622
1818 acceleration/energy drift too large 6.41694207665455
1819 20.4691503930183 split increased to 2 itime 496512
1821 acceleration/energy drift too large 5.57535256318552
1822 13.8483568079167 split increased to 2 itime 497533
1824 acceleration/energy drift too large 6.43140432065003
1825 14.0325507119251 split increased to 2 itime 497623
1827 acceleration/energy drift too large 4.09127650127437
1828 10.9077688292003 split increased to 2 itime 497756
1830 acceleration/energy drift too large 3.78353938165421
1831 11.0204224132586 split increased to 2 itime 498054
1833 acceleration/energy drift too large 2.99416537640353
1834 13.9986800946547 split increased to 2 itime 498424
1836 acceleration/energy drift too large 6.34072718536181
1837 12.4297537664797 split increased to 2 itime 498504
1839 acceleration/energy drift too large 6.13931257011917
1840 15.5706797784598 split increased to 2 itime 498754
1842 acceleration/energy drift too large 2.03701510983962
1843 12.9465923773051 split increased to 2 itime 499086
1845 Velocities reset to random values, time 99999.80
1846 REMD synchro at 500000
1847 ntwx_cache 1 1 1 1 1 1 1 1
1849 REMD gather times= 178.105468750000 0.000000000000000E+000
1850 REMD writing rst time= 0.000000000000000E+000
1851 REMD writing traj time= 3.906250000000000E-003
1853 ACC 1 250.00000 0.60000 5
1854 ACC 2 260.00000 0.60000 5
1855 ACC 3 270.00000 0.40000 5
1856 ACC 4 280.00000 0.80000 5
1857 ACC 5 290.00000 0.60000 5
1858 ACC 6 300.00000 0.20000 5
1859 ACC 7 310.00000 0.80000 5
1860 REMD scatter time= 0.000000000000000E+000
1861 REMD exchange time= 3.906250000000000E-003
1862 acceleration/energy drift too large 4.02959317601332
1863 13.6126190265967 split increased to 2 itime 501459
1865 acceleration/energy drift too large 3.68807989823371
1866 10.4644702780551 split increased to 2 itime 504143
1868 acceleration/energy drift too large 3.30501705107850
1869 14.9928110161307 split increased to 2 itime 505141
1871 acceleration/energy drift too large 4.27125576287522
1872 14.2188081605634 split increased to 2 itime 505944
1874 acceleration/energy drift too large 5.49595472859528
1875 19.2222438789483 split increased to 2 itime 507460
1877 acceleration/energy drift too large 3.12532242599198
1878 12.1449988629503 split increased to 2 itime 507690
1880 acceleration/energy drift too large 4.92733101562694
1881 10.3124778099357 split increased to 2 itime 508285
1883 Velocities reset to random values, time 101999.80
1884 acceleration/energy drift too large 4.02486555091767
1885 10.1644055036684 split increased to 2 itime 510120
1887 acceleration/energy drift too large 5.17193091154719
1888 12.5627522548015 split increased to 2 itime 510466
1890 acceleration/energy drift too large 4.60209363035482
1891 10.5438823186234 split increased to 2 itime 511253
1893 acceleration/energy drift too large 7.23466582559582
1894 23.3132656444335 split increased to 2 itime 511550
1896 acceleration/energy drift too large 5.10512455563458
1897 10.8156774918085 split increased to 2 itime 511836
1899 acceleration/energy drift too large 5.20315759198078
1900 13.2628990977266 split increased to 2 itime 511884
1902 acceleration/energy drift too large 4.78005534976085
1903 12.2442997564241 split increased to 2 itime 512167
1905 acceleration/energy drift too large 3.12087114089560
1906 10.4882915279731 split increased to 2 itime 512525
1908 acceleration/energy drift too large 4.51201860144741
1909 10.5649692285249 split increased to 2 itime 513140
1911 acceleration/energy drift too large 3.85636644381946
1912 12.7585382931350 split increased to 2 itime 513877
1914 acceleration/energy drift too large 10.6468633667681
1915 61.7079325561056 split increased to 2 itime 516848
1917 acceleration/energy drift too large 5.28268213874046
1918 13.7554675795918 split increased to 2 itime 517695
1920 acceleration/energy drift too large 5.17490461815626
1921 32.7840714946649 split increased to 2 itime 518692
1923 acceleration/energy drift too large 2.97085304194491
1924 17.9465820095778 split increased to 2 itime 519294
1926 Velocities reset to random values, time 103999.80
1927 acceleration/energy drift too large 4.25697645576407
1928 14.2760590655210 split increased to 2 itime 520032
1930 acceleration/energy drift too large 3.11718373853585
1931 20.8804370989476 split increased to 2 itime 521897
1933 acceleration/energy drift too large 7.03554071583873
1934 19.2572956692297 split increased to 2 itime 526343
1936 acceleration/energy drift too large 3.98855798884300
1937 14.6329600812598 split increased to 2 itime 526358
1939 acceleration/energy drift too large 4.77388553625435
1940 18.1903361461846 split increased to 2 itime 526367
1942 acceleration/energy drift too large 9.28111586617292
1943 49.3775812376357 split increased to 2 itime 527294
1945 acceleration/energy drift too large 2.87531653979810
1946 13.9781322089187 split increased to 2 itime 527716
1948 acceleration/energy drift too large 6.41562401286818
1949 33.0032899439757 split increased to 2 itime 527743
1951 acceleration/energy drift too large 2.48022012401766
1952 14.7666053003183 split increased to 2 itime 529678
1954 acceleration/energy drift too large 5.76663778639655
1955 12.8106074519363 split increased to 2 itime 529969
1957 Velocities reset to random values, time 105999.80
1958 acceleration/energy drift too large 4.00266085765521
1959 10.0697042998406 split increased to 2 itime 531668
1961 acceleration/energy drift too large 6.52529049958738
1962 21.4092103941072 split increased to 2 itime 532342
1964 acceleration/energy drift too large 1.90883855156555
1965 13.8819412710774 split increased to 2 itime 532931
1967 acceleration/energy drift too large 3.91455614758431
1968 12.5658384673387 split increased to 2 itime 534599
1970 acceleration/energy drift too large 5.38134943465112
1971 22.0039497134830 split increased to 2 itime 536223
1973 acceleration/energy drift too large 5.52745634337144
1974 11.7023761377822 split increased to 2 itime 537297
1976 acceleration/energy drift too large 4.12665916358978
1977 19.2836716186485 split increased to 2 itime 538136
1979 acceleration/energy drift too large 4.88428005960397
1980 24.3889276716360 split increased to 2 itime 539032
1982 acceleration/energy drift too large 5.50667374098110
1983 12.5678714741039 split increased to 2 itime 539138
1985 Velocities reset to random values, time 107999.80
1986 acceleration/energy drift too large 6.26736189305329
1987 41.5673100662356 split increased to 2 itime 541304
1989 acceleration/energy drift too large 6.06631465419178
1990 27.2488439753576 split increased to 2 itime 542215
1992 acceleration/energy drift too large 7.45515899386947
1993 27.4659575192654 split increased to 2 itime 543617
1995 Velocities reset to random values, time 109999.80
1996 acceleration/energy drift too large 7.56805665191549
1997 33.3421834544186 split increased to 2 itime 551971
1999 acceleration/energy drift too large 4.08836129839993
2000 16.0557351452040 split increased to 2 itime 552295
2002 acceleration/energy drift too large 8.90350801700557
2003 36.5132637905209 split increased to 2 itime 553153
2005 acceleration/energy drift too large 3.86394135918973
2006 15.6399554219104 split increased to 2 itime 553443
2008 acceleration/energy drift too large 2.81009149317671
2009 20.0584298686373 split increased to 2 itime 555952
2011 acceleration/energy drift too large 4.07071333644774
2012 10.6782501608805 split increased to 2 itime 557849
2014 acceleration/energy drift too large 5.75349778087074
2015 15.6104485936550 split increased to 2 itime 559102
2017 acceleration/energy drift too large 3.48997368450934
2018 23.0787219451678 split increased to 2 itime 559172
2020 Velocities reset to random values, time 111999.80
2021 acceleration/energy drift too large 3.73443370875608
2022 10.2019630053568 split increased to 2 itime 561006
2024 acceleration/energy drift too large 6.85889246721373
2025 14.7358423105225 split increased to 2 itime 561175
2027 acceleration/energy drift too large 4.65233842460228
2028 14.9313087357713 split increased to 2 itime 561444
2030 acceleration/energy drift too large 5.25282290961204
2031 10.2232557797893 split increased to 2 itime 561497
2033 acceleration/energy drift too large 3.40067799260836
2034 18.0378507534394 split increased to 2 itime 562551
2036 acceleration/energy drift too large 4.29452451950854
2037 20.2960124452273 split increased to 2 itime 562716
2039 acceleration/energy drift too large 4.44556304743286
2040 11.6335791630833 split increased to 2 itime 563208
2042 acceleration/energy drift too large 4.43422299380342
2043 16.5050588723654 split increased to 2 itime 564990
2045 acceleration/energy drift too large 5.93961796160273
2046 20.8292363541741 split increased to 2 itime 566174
2048 acceleration/energy drift too large 5.61109467830912
2049 12.1173556273488 split increased to 2 itime 566184
2051 acceleration/energy drift too large 3.18605728174925
2052 12.5227633325845 split increased to 2 itime 566335
2054 acceleration/energy drift too large 6.74141132760484
2055 13.0647938758710 split increased to 2 itime 569358
2057 acceleration/energy drift too large 3.17927202531743
2058 18.6224983447441 split increased to 4 itime 569358
2060 Velocities reset to random values, time 113999.80
2061 acceleration/energy drift too large 13.2550980864704
2062 82.1390830457506 split increased to 2 itime 572619
2064 acceleration/energy drift too large 7.02166513732237
2065 24.7431943337560 split increased to 2 itime 575611
2067 acceleration/energy drift too large 5.09736730645375
2068 11.6600890248677 split increased to 2 itime 577476
2070 acceleration/energy drift too large 1.59334960145375
2071 15.8994441472690 split increased to 2 itime 578029
2073 acceleration/energy drift too large 7.33206749686078
2074 17.8485618620143 split increased to 2 itime 579439
2076 Velocities reset to random values, time 115999.80
2077 acceleration/energy drift too large 5.88858145054191
2078 10.5428681155506 split increased to 2 itime 581049
2080 acceleration/energy drift too large 8.05235907274557
2081 38.7580811097186 split increased to 2 itime 581236
2083 acceleration/energy drift too large 7.12596154192948
2084 19.7341132838073 split increased to 2 itime 581412
2086 acceleration/energy drift too large 7.11481376975739
2087 22.8848981441934 split increased to 2 itime 583868
2089 acceleration/energy drift too large 7.18723132225655
2090 20.7111995529729 split increased to 2 itime 585774
2092 acceleration/energy drift too large 9.28836993791469
2093 41.5232765941437 split increased to 2 itime 586175
2095 acceleration/energy drift too large 5.16281298447282
2096 12.1748824095806 split increased to 2 itime 586932
2098 acceleration/energy drift too large 6.18998310255038
2099 16.5559530114100 split increased to 2 itime 587143
2101 acceleration/energy drift too large 5.05174052581004
2102 10.7293376753050 split increased to 2 itime 588142
2104 acceleration/energy drift too large 5.14888007035509
2105 23.5403130998774 split increased to 2 itime 589494
2107 acceleration/energy drift too large 6.99016470526621
2108 26.0193482011312 split increased to 2 itime 589626
2110 Velocities reset to random values, time 117999.80
2111 acceleration/energy drift too large 6.89685190100605
2112 33.3905188034018 split increased to 2 itime 590155
2114 acceleration/energy drift too large 3.26993516546691
2115 21.7731451557345 split increased to 2 itime 590291
2117 acceleration/energy drift too large 3.37680892151916
2118 24.6228127451975 split increased to 2 itime 590409
2120 acceleration/energy drift too large 4.53976404422536
2121 12.5058223510017 split increased to 2 itime 591157
2123 acceleration/energy drift too large 6.82018175048431
2124 15.4746575445569 split increased to 2 itime 592808
2126 acceleration/energy drift too large 10.2275750784186
2127 49.6022275086000 split increased to 2 itime 593205
2129 acceleration/energy drift too large 5.47434376447913
2130 14.5557701820272 split increased to 2 itime 594555
2132 acceleration/energy drift too large 8.72736617698358
2133 53.8128565844652 split increased to 2 itime 594843
2135 acceleration/energy drift too large 1.94050063926102
2136 11.5882180579845 split increased to 4 itime 594843
2138 acceleration/energy drift too large 3.86479843971020
2139 10.0468444335252 split increased to 2 itime 597973
2141 acceleration/energy drift too large 6.23525554765170
2142 12.1069424059439 split increased to 2 itime 598882
2144 acceleration/energy drift too large 3.64242107523450
2145 13.7592737126432 split increased to 2 itime 598980
2147 acceleration/energy drift too large 6.98008674048710
2148 13.9804660451051 split increased to 2 itime 599378
2150 acceleration/energy drift too large 2.31138270374148
2151 10.7579429714139 split increased to 2 itime 599567
2153 acceleration/energy drift too large 2.70348674324109
2154 12.1125663928009 split increased to 2 itime 599568
2156 Velocities reset to random values, time 119999.80
2157 REMD synchro at 600000
2158 ntwx_cache 1 1 1 1 1 1 1 1
2160 REMD gather times= 214.503906250000 0.000000000000000E+000
2161 REMD writing rst time= 3.906250000000000E-003
2162 REMD writing traj time= 0.000000000000000E+000
2164 ACC 1 250.00000 0.50000 6
2165 ACC 2 260.00000 0.50000 6
2166 ACC 3 270.00000 0.50000 6
2167 ACC 4 280.00000 0.83333 6
2168 ACC 5 290.00000 0.50000 6
2169 ACC 6 300.00000 0.16667 6
2170 ACC 7 310.00000 0.83333 6
2171 REMD scatter time= 0.000000000000000E+000
2172 REMD exchange time= 3.906250000000000E-003
2173 acceleration/energy drift too large 1.77872449938108
2174 12.4074712572749 split increased to 2 itime 600695
2176 acceleration/energy drift too large 5.88264006633262
2177 24.0154657363688 split increased to 2 itime 603602
2179 acceleration/energy drift too large 3.58962993382072
2180 27.3757533986038 split increased to 2 itime 607677
2182 Velocities reset to random values, time 121999.80
2183 acceleration/energy drift too large 4.78053573858882
2184 15.6385980381927 split increased to 2 itime 610370
2186 acceleration/energy drift too large 8.17216444671970
2187 18.5571352153736 split increased to 2 itime 610888
2189 acceleration/energy drift too large 3.02458494696023
2190 21.0678689263434 split increased to 2 itime 610933
2192 acceleration/energy drift too large 4.89126204892329
2193 11.0822267710705 split increased to 2 itime 615132
2195 acceleration/energy drift too large 7.88600842148707
2196 41.4264843405944 split increased to 2 itime 615637
2198 acceleration/energy drift too large 2.32685917333491
2199 11.6345729316180 split increased to 4 itime 615637
2201 acceleration/energy drift too large 3.79610797363990
2202 11.7985231761999 split increased to 2 itime 616153
2204 acceleration/energy drift too large 9.53105383072803
2205 38.9926056921474 split increased to 2 itime 617630
2207 acceleration/energy drift too large 10.0800412776949
2208 43.8888060529705 split increased to 2 itime 619781
2210 Velocities reset to random values, time 123999.80
2211 acceleration/energy drift too large 2.06683485687040
2212 11.1306074696389 split increased to 2 itime 623099
2214 acceleration/energy drift too large 6.78374339043441
2215 11.4735505111829 split increased to 2 itime 623318
2217 acceleration/energy drift too large 2.66952133330569
2218 16.7455693307388 split increased to 2 itime 623669
2220 acceleration/energy drift too large 4.99402504423781
2221 13.4981957334313 split increased to 2 itime 627485
2223 acceleration/energy drift too large 4.00483142537483
2224 12.8763698778062 split increased to 2 itime 627891
2226 acceleration/energy drift too large 3.41970343605932
2227 19.0808135246891 split increased to 2 itime 628389
2229 acceleration/energy drift too large 8.43670870268743
2230 22.9626740420243 split increased to 2 itime 629260
2232 acceleration/energy drift too large 6.73002663531179
2233 18.8484906626213 split increased to 2 itime 629315
2235 Velocities reset to random values, time 125999.80
2236 acceleration/energy drift too large 6.06942960228455
2237 17.6382085207961 split increased to 2 itime 630702
2239 acceleration/energy drift too large 3.20151637609958
2240 10.3669121959245 split increased to 2 itime 630733
2242 acceleration/energy drift too large 4.90307597081948
2243 18.3289101962260 split increased to 2 itime 630735
2245 acceleration/energy drift too large 2.34878757026214
2246 11.3967422946692 split increased to 2 itime 634230
2248 acceleration/energy drift too large 7.92272362812657
2249 29.6676944772035 split increased to 2 itime 635786
2251 acceleration/energy drift too large 6.05807391008262
2252 17.2322703067828 split increased to 2 itime 637043
2254 acceleration/energy drift too large 6.73482418523891
2255 32.2825943492874 split increased to 2 itime 637843
2257 acceleration/energy drift too large 2.21519730418305
2258 13.7227954170196 split increased to 2 itime 639307
2260 Velocities reset to random values, time 127999.80
2261 acceleration/energy drift too large 4.75791164787478
2262 16.7646782600610 split increased to 2 itime 641315
2264 acceleration/energy drift too large 3.95626908616688
2265 11.5327602186747 split increased to 2 itime 642275
2267 acceleration/energy drift too large 5.91305147667457
2268 13.6971789331280 split increased to 2 itime 642368
2270 acceleration/energy drift too large 5.13234276888079
2271 18.0631497477260 split increased to 2 itime 642796
2273 acceleration/energy drift too large 5.66702598585662
2274 18.4785500465566 split increased to 2 itime 643066
2276 acceleration/energy drift too large 2.17312690963991
2277 10.7260396229272 split increased to 2 itime 643761
2279 acceleration/energy drift too large 4.60735553635725
2280 13.2235244542801 split increased to 2 itime 644134
2282 acceleration/energy drift too large 4.46912306264459
2283 12.5537841959807 split increased to 2 itime 647110
2285 acceleration/energy drift too large 4.31910983586121
2286 13.4763576495311 split increased to 2 itime 647423
2288 acceleration/energy drift too large 6.15080981623952
2289 12.3734910616574 split increased to 2 itime 649593
2291 acceleration/energy drift too large 8.47510626128469
2292 15.7347604355732 split increased to 2 itime 649872
2294 Velocities reset to random values, time 129999.80
2295 acceleration/energy drift too large 7.37874587405585
2296 19.8100459966226 split increased to 2 itime 650788
2298 acceleration/energy drift too large 6.87302002028736
2299 12.6162486455940 split increased to 2 itime 651821
2301 acceleration/energy drift too large 9.33549496953655
2302 41.6242428328701 split increased to 2 itime 653711
2304 acceleration/energy drift too large 2.59208333544832
2305 12.1413471360919 split increased to 4 itime 653711
2307 acceleration/energy drift too large 4.26218558511195
2308 11.4332171394728 split increased to 2 itime 656547
2310 acceleration/energy drift too large 12.1784176633852
2311 66.8018381797311 split increased to 2 itime 657494
2313 acceleration/energy drift too large 3.02450301806804
2314 16.5688272440621 split increased to 4 itime 657494
2316 acceleration/energy drift too large 4.78609451007503
2317 24.3549324795919 split increased to 2 itime 657955
2319 acceleration/energy drift too large 2.24852693223516
2320 12.8599563208415 split increased to 2 itime 658204
2322 acceleration/energy drift too large 5.04555179752892
2323 21.5232797057494 split increased to 2 itime 658972
2325 acceleration/energy drift too large 5.28370556622501
2326 19.4610384518756 split increased to 2 itime 659044
2328 acceleration/energy drift too large 3.83120712320267
2329 11.0106971552591 split increased to 2 itime 659865
2331 Velocities reset to random values, time 131999.80
2332 acceleration/energy drift too large 4.50608191118794
2333 13.2702631021495 split increased to 2 itime 660612
2335 acceleration/energy drift too large 3.78467051913421
2336 13.0475094161357 split increased to 2 itime 661570
2338 acceleration/energy drift too large 9.07175173262545
2339 31.9959670190331 split increased to 2 itime 662188
2341 acceleration/energy drift too large 5.36082918320779
2342 12.4630100461443 split increased to 2 itime 663507
2344 acceleration/energy drift too large 4.99639757953075
2345 15.9066355649835 split increased to 2 itime 664749
2347 acceleration/energy drift too large 2.39213997817477
2348 18.1637785135747 split increased to 2 itime 668643
2350 acceleration/energy drift too large 6.47475213155957
2351 21.2130538748616 split increased to 2 itime 668848
2353 Velocities reset to random values, time 133999.80
2354 acceleration/energy drift too large 6.43757618167361
2355 12.0059434634429 split increased to 2 itime 671951
2357 acceleration/energy drift too large 2.08484455615955
2358 11.2213110560434 split increased to 2 itime 673738
2360 acceleration/energy drift too large 5.72607749941730
2361 37.7145234283330 split increased to 2 itime 678251
2363 acceleration/energy drift too large 6.40262729575667
2364 25.7191334185357 split increased to 2 itime 679585
2366 Velocities reset to random values, time 135999.80
2367 acceleration/energy drift too large 13.4028575204491
2368 80.5140346375108 split increased to 2 itime 680555
2370 acceleration/energy drift too large 5.29533863701241
2371 18.4693222302732 split increased to 2 itime 681889
2373 acceleration/energy drift too large 1.62890981550056
2374 15.9709216457443 split increased to 2 itime 682284
2376 acceleration/energy drift too large 6.48378842694110
2377 18.1414213363773 split increased to 2 itime 683711
2379 acceleration/energy drift too large 2.80883760847397
2380 11.5542257950960 split increased to 2 itime 683904
2382 acceleration/energy drift too large 2.86887988513499
2383 15.7334171694202 split increased to 2 itime 685027
2385 acceleration/energy drift too large 5.24034324355919
2386 19.3308059467827 split increased to 2 itime 686490
2388 acceleration/energy drift too large 7.54715143270644
2389 22.0945207786007 split increased to 2 itime 687295
2391 acceleration/energy drift too large 6.76224455777162
2392 30.9424397639613 split increased to 2 itime 688058
2394 acceleration/energy drift too large 5.84240204955811
2395 16.2279250280224 split increased to 2 itime 689146
2397 acceleration/energy drift too large 5.57982284762158
2398 14.9515643445569 split increased to 2 itime 689166
2400 Velocities reset to random values, time 137999.80
2401 acceleration/energy drift too large 5.79240883356486
2402 22.9082874457296 split increased to 2 itime 690261
2404 acceleration/energy drift too large 3.65368907968053
2405 10.1354307155059 split increased to 2 itime 694937
2407 acceleration/energy drift too large 9.57109038854307
2408 42.2958073417374 split increased to 2 itime 695563
2410 acceleration/energy drift too large 5.54423707218960
2411 15.0740432856712 split increased to 2 itime 695995
2413 acceleration/energy drift too large 1.95236451164645
2414 10.7120471320801 split increased to 2 itime 696147
2416 acceleration/energy drift too large 2.85995344495863
2417 14.0226812455308 split increased to 2 itime 696211
2419 acceleration/energy drift too large 6.36831125441389
2420 24.1401286131266 split increased to 2 itime 698676
2422 Velocities reset to random values, time 139999.80
2423 REMD synchro at 700000
2424 ntwx_cache 1 1 1 1 1 1 1 1
2426 REMD gather times= 249.984375000000 0.000000000000000E+000
2427 REMD writing rst time= 0.000000000000000E+000
2428 REMD writing traj time= 0.000000000000000E+000
2430 ACC 1 250.00000 0.57143 7
2431 ACC 2 260.00000 0.42857 7
2432 ACC 3 270.00000 0.57143 7
2433 ACC 4 280.00000 0.85714 7
2434 ACC 5 290.00000 0.42857 7
2435 ACC 6 300.00000 0.28571 7
2436 ACC 7 310.00000 0.71429 7
2437 REMD scatter time= 0.000000000000000E+000
2438 REMD exchange time= 0.000000000000000E+000
2439 acceleration/energy drift too large 5.93046557857084
2440 16.3488706656561 split increased to 2 itime 701195
2442 acceleration/energy drift too large 3.50228415343861
2443 12.2000170250801 split increased to 2 itime 701599
2445 acceleration/energy drift too large 4.44789216261540
2446 14.5099923312658 split increased to 2 itime 701866
2448 acceleration/energy drift too large 4.91055640990175
2449 11.7132368545146 split increased to 2 itime 703068
2451 acceleration/energy drift too large 3.11103569262104
2452 22.7165834144515 split increased to 2 itime 705470
2454 acceleration/energy drift too large 4.93839845358181
2455 12.0395323817780 split increased to 2 itime 705976
2457 acceleration/energy drift too large 1.57721662347655
2458 10.1545836049306 split increased to 2 itime 705977
2460 acceleration/energy drift too large 6.46586444120768
2461 17.7781290280736 split increased to 2 itime 706320
2463 acceleration/energy drift too large 7.34894580941251
2464 12.6660014519554 split increased to 2 itime 706452
2466 acceleration/energy drift too large 5.36894291194152
2467 14.6923322488453 split increased to 2 itime 706542
2469 acceleration/energy drift too large 11.5020201779919
2470 53.9345839409072 split increased to 2 itime 706636
2472 Velocities reset to random values, time 141999.80
2473 acceleration/energy drift too large 2.83749699541512
2474 10.3434991784070 split increased to 2 itime 710296
2476 acceleration/energy drift too large 4.40216800100225
2477 13.8248237713886 split increased to 2 itime 710571
2479 acceleration/energy drift too large 11.2796727547930
2480 50.3063498934622 split increased to 2 itime 714074
2482 acceleration/energy drift too large 2.64222690743023
2483 11.3557114830580 split increased to 4 itime 714074
2485 acceleration/energy drift too large 9.06933096115893
2486 37.1396934478744 split increased to 2 itime 714238
2488 acceleration/energy drift too large 12.5417898911728
2489 79.8295069540954 split increased to 2 itime 716120
2491 acceleration/energy drift too large 7.42895763687695
2492 20.9106037784401 split increased to 2 itime 718995
2494 acceleration/energy drift too large 4.62996709129260
2495 13.2403727277877 split increased to 2 itime 719117
2497 acceleration/energy drift too large 6.88408541110256
2498 26.4196183863944 split increased to 2 itime 719357
2500 Velocities reset to random values, time 143999.80
2501 acceleration/energy drift too large 7.79663987450929
2502 15.8614919998636 split increased to 2 itime 720948
2504 acceleration/energy drift too large 5.46634544860701
2505 17.6569277587810 split increased to 2 itime 722021
2507 acceleration/energy drift too large 2.96765526152086
2508 17.2559643691889 split increased to 2 itime 723101
2510 acceleration/energy drift too large 6.91025846743838
2511 24.6615251936640 split increased to 2 itime 723503
2513 acceleration/energy drift too large 5.82248602990239
2514 15.9572486017575 split increased to 2 itime 726344
2516 Velocities reset to random values, time 145999.80
2517 acceleration/energy drift too large 5.60281773307065
2518 11.6053841486984 split increased to 2 itime 732145
2520 acceleration/energy drift too large 7.98335131094130
2521 41.8976646011784 split increased to 2 itime 732679
2523 acceleration/energy drift too large 8.08372147779232
2524 24.4266913073025 split increased to 2 itime 733171
2526 acceleration/energy drift too large 7.49109943717629
2527 24.0926497795650 split increased to 2 itime 736182
2529 acceleration/energy drift too large 2.32064356333335
2530 14.8150740793836 split increased to 2 itime 736183
2532 acceleration/energy drift too large 4.49997484570044
2533 10.3979695338111 split increased to 2 itime 736348
2535 acceleration/energy drift too large 3.62623216895727
2536 27.8715915625501 split increased to 2 itime 736481
2538 acceleration/energy drift too large 6.80986751447928
2539 23.8303442332054 split increased to 2 itime 736740
2541 acceleration/energy drift too large 4.12820614194935
2542 12.8362039200978 split increased to 2 itime 737227
2544 acceleration/energy drift too large 5.48776665622207
2545 27.6090497566700 split increased to 2 itime 738655
2547 acceleration/energy drift too large 7.10004362034608
2548 33.0982203426756 split increased to 2 itime 739757
2550 Velocities reset to random values, time 147999.80
2551 acceleration/energy drift too large 2.22834573912179
2552 15.3278299811857 split increased to 2 itime 741497
2554 acceleration/energy drift too large 7.08435491493409
2555 11.4498642303261 split increased to 2 itime 743383
2557 acceleration/energy drift too large 7.37342604084222
2558 21.8994225640830 split increased to 2 itime 745235
2560 acceleration/energy drift too large 7.88187630828904
2561 20.9697038741962 split increased to 2 itime 747472
2563 acceleration/energy drift too large 4.99924407470474
2564 16.8009268890310 split increased to 2 itime 747618
2566 acceleration/energy drift too large 7.19731074318911
2567 30.3208788285892 split increased to 2 itime 748217
2569 Velocities reset to random values, time 149999.80
2570 acceleration/energy drift too large 2.87860232607083
2571 19.1645526288885 split increased to 2 itime 751538
2573 acceleration/energy drift too large 5.13559769815624
2574 16.5159686555505 split increased to 2 itime 753584
2576 acceleration/energy drift too large 2.27632149203717
2577 11.9349661851980 split increased to 2 itime 754101
2579 acceleration/energy drift too large 10.3945093500895
2580 49.3330792084864 split increased to 2 itime 754497
2582 acceleration/energy drift too large 4.06954673546619
2583 12.1543456759703 split increased to 2 itime 757882
2585 acceleration/energy drift too large 3.20304100491877
2586 23.7855130860363 split increased to 2 itime 758147
2588 acceleration/energy drift too large 13.1319230131996
2589 72.4493522697793 split increased to 2 itime 759378
2591 Velocities reset to random values, time 151999.80
2592 acceleration/energy drift too large 6.01986125466816
2593 10.4930536375245 split increased to 2 itime 760753
2595 acceleration/energy drift too large 6.27432720710977
2596 33.2394644755370 split increased to 2 itime 763709
2598 acceleration/energy drift too large 3.44887929408789
2599 10.4893825875809 split increased to 2 itime 763765
2601 acceleration/energy drift too large 4.38522760747253
2602 10.4384977574232 split increased to 2 itime 766106
2604 acceleration/energy drift too large 6.73459105727101
2605 19.5588031108727 split increased to 2 itime 766401
2607 acceleration/energy drift too large 4.78507083844614
2608 16.1478873743693 split increased to 2 itime 767098
2610 acceleration/energy drift too large 4.38346008853357
2611 11.4290894558621 split increased to 2 itime 767548
2613 acceleration/energy drift too large 3.56093353695383
2614 14.8397172304161 split increased to 2 itime 767869
2616 acceleration/energy drift too large 6.32679076878958
2617 23.4911514270911 split increased to 2 itime 768997
2619 acceleration/energy drift too large 2.85058721651810
2620 20.3719477641668 split increased to 2 itime 769401
2622 Velocities reset to random values, time 153999.80
2623 acceleration/energy drift too large 4.71517684080138
2624 18.4888930476362 split increased to 2 itime 770039
2626 acceleration/energy drift too large 4.50946914456197
2627 10.8304126585485 split increased to 2 itime 770352
2629 acceleration/energy drift too large 4.17783679213027
2630 10.1280553343560 split increased to 2 itime 771324
2632 acceleration/energy drift too large 5.53737373877983
2633 17.4545145176496 split increased to 2 itime 771995
2635 acceleration/energy drift too large 6.39346038396757
2636 15.4648440595333 split increased to 2 itime 772323
2638 acceleration/energy drift too large 4.60129015404501
2639 16.3203786684519 split increased to 2 itime 772498
2641 acceleration/energy drift too large 5.04968718758489
2642 17.1768851479124 split increased to 2 itime 775081
2644 acceleration/energy drift too large 3.92091671455242
2645 10.6455797535465 split increased to 2 itime 776480
2647 acceleration/energy drift too large 6.86012390966314
2648 23.9838314953939 split increased to 2 itime 776824
2650 acceleration/energy drift too large 6.16267864349347
2651 25.5827788364359 split increased to 2 itime 778759
2653 acceleration/energy drift too large 2.93814449663803
2654 18.3435346351630 split increased to 2 itime 778919
2656 acceleration/energy drift too large 5.83622716057804
2657 15.7742731520468 split increased to 2 itime 778959
2659 acceleration/energy drift too large 7.67398664716389
2660 13.5060116768786 split increased to 2 itime 779750
2662 Velocities reset to random values, time 155999.80
2663 acceleration/energy drift too large 4.85804512921091
2664 11.5631447667968 split increased to 2 itime 780304
2666 acceleration/energy drift too large 4.45594582280389
2667 17.5306664891085 split increased to 2 itime 780333
2669 acceleration/energy drift too large 4.44276794470482
2670 10.0257180285181 split increased to 2 itime 780448
2672 acceleration/energy drift too large 4.24605527797729
2673 14.3572375009239 split increased to 2 itime 780850
2675 acceleration/energy drift too large 2.84040242431037
2676 16.7586098786126 split increased to 2 itime 781512
2678 acceleration/energy drift too large 5.88078597927656
2679 17.1693892574872 split increased to 2 itime 783895
2681 acceleration/energy drift too large 4.64799726459311
2682 12.5965473279487 split increased to 2 itime 784609
2684 acceleration/energy drift too large 7.49617834646005
2685 20.0903113588697 split increased to 2 itime 784891
2687 acceleration/energy drift too large 2.36895390494312
2688 10.3895892928064 split increased to 2 itime 784900
2690 acceleration/energy drift too large 5.74710328002566
2691 18.2734552699177 split increased to 2 itime 787625
2693 acceleration/energy drift too large 4.27525173857317
2694 11.8800720194965 split increased to 2 itime 788385
2696 acceleration/energy drift too large 2.44187443065912
2697 21.3424294945298 split increased to 2 itime 788427
2699 Velocities reset to random values, time 157999.80
2700 acceleration/energy drift too large 5.06628610509479
2701 19.4870647563858 split increased to 2 itime 790296
2703 acceleration/energy drift too large 3.33651836294132
2704 20.1179656016631 split increased to 2 itime 791097
2706 acceleration/energy drift too large 1.88565251614108
2707 11.4025097324082 split increased to 2 itime 791682
2709 acceleration/energy drift too large 7.41937722143516
2710 26.4336335028364 split increased to 2 itime 792827
2712 acceleration/energy drift too large 11.4734442294536
2713 55.0654793475296 split increased to 2 itime 795270
2715 acceleration/energy drift too large 5.15454508658223
2716 10.5510612909391 split increased to 2 itime 797107
2718 acceleration/energy drift too large 5.16390363252534
2719 12.6191535520128 split increased to 2 itime 797896
2721 acceleration/energy drift too large 10.9556896542559
2722 66.3975354544561 split increased to 2 itime 798567
2724 acceleration/energy drift too large 5.40918233810329
2725 10.9964018365213 split increased to 2 itime 799427
2727 acceleration/energy drift too large 12.4013640466110
2728 54.5241516641713 split increased to 2 itime 799822
2730 acceleration/energy drift too large 2.87214042860057
2731 12.4642037907085 split increased to 4 itime 799822
2733 Velocities reset to random values, time 159999.80
2734 REMD synchro at 800000
2735 ntwx_cache 1 1 1 1 1 1 1 1
2737 REMD gather times= 285.488281250000 0.000000000000000E+000
2738 REMD writing rst time= 0.000000000000000E+000
2739 REMD writing traj time= 3.906250000000000E-003
2741 ACC 1 250.00000 0.62500 8
2742 ACC 2 260.00000 0.50000 8
2743 ACC 3 270.00000 0.50000 8
2744 ACC 4 280.00000 0.87500 8
2745 ACC 5 290.00000 0.50000 8
2746 ACC 6 300.00000 0.25000 8
2747 ACC 7 310.00000 0.62500 8
2748 REMD scatter time= 0.000000000000000E+000
2749 REMD exchange time= 3.906250000000000E-003
2750 acceleration/energy drift too large 6.38982616538168
2751 14.0111080703752 split increased to 2 itime 800101
2753 acceleration/energy drift too large 4.14027589595500
2754 11.4170555687485 split increased to 2 itime 800790
2756 acceleration/energy drift too large 9.20840581119302
2757 42.4300210835148 split increased to 2 itime 802023
2759 acceleration/energy drift too large 2.71108520880328
2760 17.5466825246406 split increased to 2 itime 803601
2762 acceleration/energy drift too large 2.91997608530412
2763 16.5729129673690 split increased to 2 itime 806567
2765 acceleration/energy drift too large 3.68606668257559
2766 10.9362083879882 split increased to 2 itime 806577
2768 acceleration/energy drift too large 5.38063545727392
2769 13.0147643904552 split increased to 2 itime 807011
2771 acceleration/energy drift too large 4.86595853979309
2772 11.0143840216691 split increased to 2 itime 809108
2774 Velocities reset to random values, time 161999.80
2775 acceleration/energy drift too large 4.97656218622521
2776 18.7139462518978 split increased to 2 itime 810046
2778 acceleration/energy drift too large 2.80071335902289
2779 19.1098244029923 split increased to 2 itime 816741
2781 acceleration/energy drift too large 1.57171853933185
2782 14.7874296786375 split increased to 2 itime 819053
2784 Velocities reset to random values, time 163999.80
2785 acceleration/energy drift too large 4.83593381802535
2786 11.4299473572968 split increased to 2 itime 821082
2788 acceleration/energy drift too large 4.82642498526119
2789 13.4220251557056 split increased to 2 itime 822588
2791 acceleration/energy drift too large 4.86338868862978
2792 11.7045852636132 split increased to 2 itime 822763
2794 acceleration/energy drift too large 3.70728698019442
2795 11.5748493847335 split increased to 2 itime 823413
2797 acceleration/energy drift too large 3.95295212335654
2798 12.1103454586233 split increased to 2 itime 826156
2800 acceleration/energy drift too large 4.84025202063181
2801 20.7429200825696 split increased to 2 itime 826432
2803 Velocities reset to random values, time 165999.80
2804 acceleration/energy drift too large 5.13882882159655
2805 20.4967449360619 split increased to 2 itime 830695
2807 acceleration/energy drift too large 5.27825612684845
2808 28.7806468475984 split increased to 2 itime 833316
2810 acceleration/energy drift too large 6.20814391914971
2811 29.6061899268495 split increased to 2 itime 833963
2813 acceleration/energy drift too large 2.70773071318708
2814 15.5069987555061 split increased to 2 itime 837774
2816 acceleration/energy drift too large 4.03149984931755
2817 10.0656102731350 split increased to 2 itime 839443
2819 acceleration/energy drift too large 5.64345675065509
2820 21.8247880007059 split increased to 2 itime 839681
2822 Velocities reset to random values, time 167999.80
2823 acceleration/energy drift too large 4.69132067408565
2824 10.8783809110459 split increased to 2 itime 841354
2826 acceleration/energy drift too large 4.95512230447669
2827 12.8120527542717 split increased to 2 itime 842814
2829 acceleration/energy drift too large 2.49929373087501
2830 13.1164599253656 split increased to 2 itime 846183
2832 acceleration/energy drift too large 4.02589639117982
2833 10.0187602662072 split increased to 2 itime 846809
2835 acceleration/energy drift too large 6.28134978186297
2836 15.0563320815804 split increased to 2 itime 847881
2838 acceleration/energy drift too large 5.90885364444279
2839 15.5103421149442 split increased to 2 itime 847935
2841 acceleration/energy drift too large 2.89407661922939
2842 23.7470580752899 split increased to 2 itime 848002
2844 Velocities reset to random values, time 169999.80
2845 acceleration/energy drift too large 2.20847104732558
2846 14.9938466618668 split increased to 2 itime 851316
2848 acceleration/energy drift too large 9.29819509824809
2849 36.8466541613356 split increased to 2 itime 852161
2851 acceleration/energy drift too large 5.34608327107558
2852 12.2267249729833 split increased to 2 itime 852367
2854 acceleration/energy drift too large 7.74669942262979
2855 23.1114195705199 split increased to 2 itime 852885
2857 acceleration/energy drift too large 4.48160873110114
2858 11.4985883221532 split increased to 2 itime 854469
2860 acceleration/energy drift too large 4.33453883577452
2861 12.0646422977711 split increased to 2 itime 859985
2863 acceleration/energy drift too large 5.75094004222132
2864 16.7079862095291 split increased to 2 itime 859991
2866 Velocities reset to random values, time 171999.80
2867 acceleration/energy drift too large 17.5859051008176
2868 127.961843631841 split increased to 2 itime 861368
2870 acceleration/energy drift too large 3.08588945210958
2871 20.1741435818853 split increased to 2 itime 862361
2873 acceleration/energy drift too large 3.80444264659922
2874 10.7346391225929 split increased to 2 itime 864084
2876 acceleration/energy drift too large 8.50804119298306
2877 29.8310583678372 split increased to 2 itime 865057
2879 acceleration/energy drift too large 10.7900732799642
2880 43.7887689148419 split increased to 2 itime 868027
2882 Velocities reset to random values, time 173999.80
2883 acceleration/energy drift too large 4.43609744291397
2884 23.2381566778779 split increased to 2 itime 870794
2886 acceleration/energy drift too large 2.77507956919091
2887 12.9411071827373 split increased to 2 itime 873419
2889 acceleration/energy drift too large 4.28904465352887
2890 12.0029911148012 split increased to 2 itime 875591
2892 acceleration/energy drift too large 3.11749826162068
2893 10.8622265628500 split increased to 2 itime 876577
2895 acceleration/energy drift too large 3.70106234255028
2896 16.8969754572951 split increased to 2 itime 877955
2898 acceleration/energy drift too large 3.26923106665625
2899 12.9959236803703 split increased to 2 itime 878919
2901 Velocities reset to random values, time 175999.80
2902 acceleration/energy drift too large 15.8196809012077
2903 97.3854633800309 split increased to 2 itime 880117
2905 acceleration/energy drift too large 7.52884596253747
2906 17.8026315304973 split increased to 2 itime 881394
2908 acceleration/energy drift too large 3.79473381050383
2909 10.6290104459350 split increased to 2 itime 881910
2911 acceleration/energy drift too large 10.3673138930918
2912 49.2420982670958 split increased to 2 itime 885631
2914 acceleration/energy drift too large 12.2991967136082
2915 80.9459880245008 split increased to 2 itime 885966
2917 acceleration/energy drift too large 5.24599104657334
2918 17.4420361266843 split increased to 2 itime 886015
2920 acceleration/energy drift too large 7.38609922912284
2921 31.0171040946429 split increased to 2 itime 886558
2923 acceleration/energy drift too large 6.14320257659810
2924 22.4261700557738 split increased to 2 itime 889815
2926 acceleration/energy drift too large 5.11862435901591
2927 15.6347494880867 split increased to 2 itime 889921
2929 Velocities reset to random values, time 177999.80
2930 acceleration/energy drift too large 3.91370387215909
2931 12.2391311245022 split increased to 2 itime 890045
2933 acceleration/energy drift too large 6.37973522982974
2934 23.8648614403877 split increased to 2 itime 890069
2936 acceleration/energy drift too large 5.56635092306949
2937 12.6241158439758 split increased to 2 itime 891331
2939 acceleration/energy drift too large 3.75268897476799
2940 12.1575580035970 split increased to 2 itime 892518
2942 acceleration/energy drift too large 4.43937575439957
2943 22.7722492049640 split increased to 2 itime 892802
2945 acceleration/energy drift too large 10.6241876598926
2946 45.9953000664938 split increased to 2 itime 895411
2948 acceleration/energy drift too large 2.39962345129468
2949 19.2569996056086 split increased to 2 itime 896287
2951 acceleration/energy drift too large 5.47353447683182
2952 16.5933524361732 split increased to 2 itime 897036
2954 acceleration/energy drift too large 6.81362692943530
2955 14.5829361927480 split increased to 2 itime 898189
2957 acceleration/energy drift too large 1.00734609186052
2958 10.7635986048675 split increased to 2 itime 898647
2960 Velocities reset to random values, time 179999.80
2961 REMD synchro at 900000
2962 ntwx_cache 1 1 1 1 1 1 1 1
2964 REMD gather times= 321.027343750000 0.000000000000000E+000
2965 REMD writing rst time= 0.000000000000000E+000
2966 REMD writing traj time= 3.906250000000000E-003
2968 ACC 1 250.00000 0.55556 9
2969 ACC 2 260.00000 0.44444 9
2970 ACC 3 270.00000 0.55556 9
2971 ACC 4 280.00000 0.77778 9
2972 ACC 5 290.00000 0.44444 9
2973 ACC 6 300.00000 0.33333 9
2974 ACC 7 310.00000 0.66667 9
2975 REMD scatter time= 0.000000000000000E+000
2976 REMD exchange time= 3.906250000000000E-003
2977 acceleration/energy drift too large 4.09600332175736
2978 24.1403659075263 split increased to 2 itime 900254
2980 acceleration/energy drift too large 5.43805032742437
2981 15.7288034718753 split increased to 2 itime 900366
2983 acceleration/energy drift too large 4.19676251286341
2984 13.2249412720939 split increased to 2 itime 900900
2986 acceleration/energy drift too large 3.66831898362625
2987 17.2452353330407 split increased to 2 itime 902349
2989 acceleration/energy drift too large 3.99500825743902
2990 22.2447701986294 split increased to 2 itime 902723
2992 acceleration/energy drift too large 5.28533241554909
2993 17.3164410718493 split increased to 2 itime 904013
2995 acceleration/energy drift too large 4.81570551600218
2996 10.4955545810156 split increased to 2 itime 908078
2998 Velocities reset to random values, time 181999.80
2999 acceleration/energy drift too large 3.41579550202011
3000 12.4573417227440 split increased to 2 itime 910753
3002 acceleration/energy drift too large 2.03008057515268
3003 14.4886311320402 split increased to 2 itime 911038
3005 acceleration/energy drift too large 3.03786301929757
3006 15.3730866067150 split increased to 2 itime 912949
3008 acceleration/energy drift too large 8.48315313835493
3009 46.3803115244135 split increased to 2 itime 913057
3011 acceleration/energy drift too large 2.13274342487333
3012 12.7744807785303 split increased to 2 itime 916654
3014 acceleration/energy drift too large 4.90931864598165
3015 12.4882248279962 split increased to 2 itime 918104
3017 acceleration/energy drift too large 2.86506890460627
3018 16.6375303650656 split increased to 2 itime 918354
3020 acceleration/energy drift too large 4.50859238700249
3021 12.1016065772025 split increased to 2 itime 919089
3023 Velocities reset to random values, time 183999.80
3024 acceleration/energy drift too large 5.77510767804689
3025 19.1883388067014 split increased to 2 itime 922570
3027 acceleration/energy drift too large 2.14043371204570
3028 13.3402348577469 split increased to 2 itime 922792
3030 acceleration/energy drift too large 2.21805198341595
3031 19.1959381228315 split increased to 2 itime 923365
3033 acceleration/energy drift too large 12.2171701249866
3034 69.0188607238379 split increased to 2 itime 925745
3036 acceleration/energy drift too large 3.12092073616893
3037 21.9395715298105 split increased to 2 itime 927279
3039 acceleration/energy drift too large 3.32499002954176
3040 12.1891007877187 split increased to 2 itime 929095
3042 Velocities reset to random values, time 185999.80
3043 acceleration/energy drift too large 2.11452261552359
3044 10.9719743927947 split increased to 2 itime 930139
3046 acceleration/energy drift too large 2.66290633598862
3047 15.1419462949289 split increased to 2 itime 930378
3049 acceleration/energy drift too large 3.77162633900425
3050 16.3516792148038 split increased to 2 itime 932427
3052 acceleration/energy drift too large 4.98862215297974
3053 13.7814488631940 split increased to 2 itime 933132
3055 acceleration/energy drift too large 8.66546969942739
3056 34.7313541672667 split increased to 2 itime 935891
3058 acceleration/energy drift too large 2.75532205708844
3059 17.2182214080188 split increased to 2 itime 936560
3061 acceleration/energy drift too large 3.36601164759325
3062 14.7095917722228 split increased to 2 itime 936814
3064 acceleration/energy drift too large 6.29744618912871
3065 25.3289625636467 split increased to 2 itime 936923
3067 acceleration/energy drift too large 3.29188848530177
3068 11.3180878156024 split increased to 2 itime 938516
3070 Velocities reset to random values, time 187999.80
3071 acceleration/energy drift too large 7.45060497304771
3072 19.1056835363473 split increased to 2 itime 941055
3074 acceleration/energy drift too large 1.70927865281569
3075 15.4276134067700 split increased to 2 itime 941594
3077 acceleration/energy drift too large 2.79520554599676
3078 16.5866162824307 split increased to 2 itime 942140
3080 acceleration/energy drift too large 5.72086722335302
3081 16.1982859112045 split increased to 2 itime 942211
3083 acceleration/energy drift too large 9.26184595271055
3084 43.3725049475285 split increased to 2 itime 945636
3086 acceleration/energy drift too large 5.28792409397115
3087 22.4304375258818 split increased to 2 itime 945939
3089 acceleration/energy drift too large 6.39915602440857
3090 19.3893760838846 split increased to 2 itime 946132
3092 acceleration/energy drift too large 2.90339511393574
3093 21.9254360390714 split increased to 2 itime 946175
3095 acceleration/energy drift too large 4.65413402031297
3096 11.6411815863245 split increased to 2 itime 949174
3098 Velocities reset to random values, time 189999.80
3099 acceleration/energy drift too large 9.39335776390491
3100 39.2467283807493 split increased to 2 itime 955601
3102 acceleration/energy drift too large 2.11476948097336
3103 12.1647056607480 split increased to 2 itime 955808
3105 acceleration/energy drift too large 10.4478114809711
3106 51.2481138788660 split increased to 2 itime 955869
3108 acceleration/energy drift too large 8.52454654017668
3109 16.3972254869401 split increased to 2 itime 957044
3111 acceleration/energy drift too large 10.9620368452827
3112 61.3432352687953 split increased to 2 itime 958041
3114 Velocities reset to random values, time 191999.80
3115 acceleration/energy drift too large 3.49304175291247
3116 12.4467149370136 split increased to 2 itime 960919
3118 acceleration/energy drift too large 3.51981498723119
3119 12.3098727856934 split increased to 2 itime 961029
3121 acceleration/energy drift too large 5.40027540039806
3122 13.0168704833841 split increased to 2 itime 963432
3124 acceleration/energy drift too large 10.0197203285980
3125 38.3006166618357 split increased to 2 itime 964146
3127 acceleration/energy drift too large 1.65041805282890
3128 12.5343766511639 split increased to 2 itime 964147
3130 acceleration/energy drift too large 3.05706826690202
3131 12.0581646153993 split increased to 2 itime 968149
3133 acceleration/energy drift too large 1.97484843301173
3134 11.0055349772362 split increased to 2 itime 969389
3136 Velocities reset to random values, time 193999.80
3137 acceleration/energy drift too large 5.17842158002479
3138 13.6336613072994 split increased to 2 itime 972611
3140 acceleration/energy drift too large 4.50438525134163
3141 11.3228475250135 split increased to 2 itime 973242
3143 acceleration/energy drift too large 5.92220392075999
3144 17.1424041305661 split increased to 2 itime 973623
3146 acceleration/energy drift too large 4.17534740318464
3147 16.5548148625435 split increased to 2 itime 974557
3149 acceleration/energy drift too large 5.40510523889666
3150 22.7691816764549 split increased to 2 itime 976401
3152 acceleration/energy drift too large 5.41830170639129
3153 13.0130511937652 split increased to 2 itime 976615
3155 acceleration/energy drift too large 4.14969257993521
3156 22.8917849750396 split increased to 2 itime 976760
3158 acceleration/energy drift too large 2.60673518803913
3159 10.1411423646849 split increased to 2 itime 977223
3161 acceleration/energy drift too large 9.90346261107569
3162 45.3750028208393 split increased to 2 itime 977422
3164 acceleration/energy drift too large 2.70529752485715
3165 11.8640469064687 split increased to 2 itime 978359
3167 acceleration/energy drift too large 3.70086774910857
3168 24.0878671547424 split increased to 2 itime 978400
3170 acceleration/energy drift too large 4.20223748105699
3171 11.4174191977298 split increased to 2 itime 979268
3173 Velocities reset to random values, time 195999.80
3174 acceleration/energy drift too large 5.01847171749209
3175 12.4223843762061 split increased to 2 itime 980511
3177 acceleration/energy drift too large 4.33456351446850
3178 16.1724584707350 split increased to 2 itime 981027
3180 acceleration/energy drift too large 3.80248481045070
3181 22.5870208614060 split increased to 2 itime 986265
3183 Velocities reset to random values, time 197999.80
3184 acceleration/energy drift too large 2.42166593966305
3185 16.5283014395278 split increased to 2 itime 993525
3187 acceleration/energy drift too large 7.59241911177075
3188 26.9930930179384 split increased to 2 itime 995730
3190 Velocities reset to random values, time 199999.80
3191 REMD synchro at 1000000
3192 ntwx_cache 1 1 1 1 1 1 1 1
3194 writing restart at the end of run
3197 =================================== Timing ===================================
3199 MD calculations setup: 1.56250E-02
3200 Energy & gradient evaluation: 3.34586E+02
3201 Stochastic MD setup: 0.00000E+00
3202 Stochastic MD step setup: 0.00000E+00
3203 MD steps: 3.56742E+02
3206 ============================ End of MD calculation ===========================
3207 CG processor 0 is finishing work.
3208 Total wall clock time 356.800781250000 sec