1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1L2Y_REMD.inp
5 Output file : 1L2Y_REMD.out_GB000
7 Sidechain potential file :
8 /users/adam/unres//PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc
9 SCp potential file : /users/adam/unres//PARAM/scp.parm
10 Electrostatic potential file : /users/adam/unres//PARAM/electr_631Gdp.parm
11 Cumulant coefficient file :
12 /users/adam/unres//PARAM/fourier_opt.parm.1igd_hc_iter3_3
13 Torsional parameter file : /users/adam/unres//PARAM/torsion_631Gdp.parm
14 Double torsional parameter file :
15 /users/adam/unres//PARAM/torsion_double_631Gdp.parm
16 SCCOR parameter file : /users/adam/unres//PARAM/rotcorr_AM1.parm
17 Bond & inertia constant file : /users/adam/unres//PARAM/bond.parm
18 Bending parameter file : /users/adam/unres//PARAM/thetaml.5parm
19 Rotamer parameter file : /users/adam/unres//PARAM/scgauss.parm
20 Threading database : /users/adam/unres//PARAM/patterns.cart
21 --------------------------------------------------------------------------------
22 ********************************************************************************
23 United-residue force field calculation - parallel job.
24 ********************************************************************************
25 ### LAST MODIFIED 03/28/12 23:29 by czarek
26 ++++ Compile info ++++
28 compiled Sun May 13 16:07:22 2012
29 compiled by adam@matrix.chem.cornell.edu
31 OS release: 2.6.34.9-69.fc13.x86_64
32 OS version: #1 SMP Tue May 3 09:23:03 UTC 2011
34 INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
37 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
38 FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...
39 FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
40 FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...
41 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...
44 object = unres.o arcos.o cartprint.o chainbuild...
45 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...
46 GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...
47 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...
48 E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...
49 ++++ End of compile info ++++
51 Potential is GB , exponents are 6 12
53 Disulfide bridge parameters:
54 S-S bridge energy: -5.50
55 d0cm: 3.78 akcm: 15.10
56 akth: 11.00 akct: 12.00
57 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
58 MPI: node= 0 iseed(4)= 0 0 -46
60 ran_num 6.422640197456531E-013
66 Time limit (min): 960.0
68 Library routine used to diagonalize matrices.
70 =========================== Parameters of the MD run ===========================
73 positions: angstrom, time: 48.9 fs
74 velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2
75 energy: kcal/mol, temperature: K
77 Number of time steps: 1000000
78 Initial time step of numerical integration: 0.20000 natural units
80 A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps.
81 Short-range force cutoff 2.00 lambda 0.30
82 Maximum acceleration threshold to reduce the time step/increase split number: 10.00000
83 Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000
84 Maximum velocity threshold to reduce velocities: 20.00000
85 Frequency of property output: 10000
86 Frequency of coordinate output: 10000
87 Berendsen bath calculation
88 Temperature: 300.00000
89 Coupling constant (tau): 1.00000
90 Momenta will be reset at zero every 1000 steps
91 Velocities will be reset at random every 10000 steps
93 ============================== End of MD run setup =============================
101 tlist 250.000000000000 260.000000000000 270.000000000000
102 280.000000000000 290.000000000000 300.000000000000
103 310.000000000000 320.000000000000 330.000000000000
104 340.000000000000 350.000000000000 360.000000000000
105 370.000000000000 380.000000000000 390.000000000000
110 Total number of replicas 16
112 ============================== End of REMD run setup =============================
115 Energy-term weights (unscaled):
117 WSCC= 1.352790 (SC-SC)
118 WSCP= 1.593040 (SC-p)
119 WELEC= 0.715340 (p-p electr)
120 WVDWPP= 0.113710 (p-p VDW)
121 WBOND= 1.000000 (stretching)
122 WANG= 1.138730 (bending)
123 WSCLOC= 0.162580 (SC local)
124 WTOR= 1.985990 (torsional)
125 WTORD= 1.570690 (double torsional)
126 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
127 WEL_LOC= 0.160360 (multi-body 3-rd order)
128 WCORR4= 0.428870 (multi-body 4th order)
129 WCORR5= 0.000000 (multi-body 5th order)
130 WCORR6= 0.000000 (multi-body 6th order)
131 WSCCOR= 0.000000 (back-scloc correlation)
132 WTURN3= 1.687220 (turns, 3rd order)
133 WTURN4= 0.662300 (turns, 4th order)
134 WTURN6= 0.000000 (turns, 6th order)
136 Hydrogen-bonding correlation between contact pairs of peptide groups
138 Scaling factor of 1,4 SC-p interactions: 0.400
139 General scaling factor of SC-p interactions: 1.000
141 Energy-term weights (scaled):
143 WSCC= 1.352790 (SC-SC)
144 WSCP= 1.593040 (SC-p)
145 WELEC= 0.715340 (p-p electr)
146 WVDWPP= 0.113710 (p-p VDW)
147 WBOND= 1.000000 (stretching)
148 WANG= 1.138730 (bending)
149 WSCLOC= 0.162580 (SC local)
150 WTOR= 1.985990 (torsional)
151 WTORD= 1.570690 (double torsional)
152 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
153 WEL_LOC= 0.160360 (multi-body 3-rd order)
154 WCORR4= 0.428870 (multi-body 4th order)
155 WCORR5= 0.000000 (multi-body 5th order)
156 WCORR6= 0.000000 (multi-body 6th order)
157 WSCCOR= 0.000000 (back-scloc correlatkion)
158 WTURN3= 1.687220 (turns, 3rd order)
159 WTURN4= 0.662300 (turns, 4th order)
160 WTURN6= 0.000000 (turns, 6th order)
161 Reference temperature for weights calculation: 300.000000000000
162 Parameters of the SS-bond potential:
163 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
164 11.0000000000000 AKCT 12.0000000000000
165 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
167 EBR -5.50000000000000
168 PDB data will be read from file ../../../../1L2Y.pdb
170 Backbone and SC coordinates as read from the PDB
171 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051
172 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437
173 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850
174 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
175 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074
176 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853
177 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
178 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799
179 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146
180 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676
181 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593
182 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723
183 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058
184 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675
185 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546
186 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870
187 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986
188 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688
189 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856
190 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430
191 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488
192 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754
193 nsup= 20 nstart_sup= 2
217 Boundaries in phi angle sampling:
241 nsup= 20 nstart_sup= 2 nstart_seq= 2
242 NZ_START= 2 NZ_END= 21
244 Contact order: 0.308441558441558
245 Shifting contacts: 2 2
261 +dist.constr 1 2 3 3.88 3.70E-02
263 +dist.constr 2 2 4 5.58 2.68E-02
265 +dist.constr 3 2 5 5.04 3.01E-02
267 +dist.constr 4 2 6 6.32 2.25E-02
269 +dist.constr 5 2 7 8.77 1.07E-02
271 +dist.constr 6 2 8 9.91 7.02E-03
273 +dist.constr 7 2 9 10.61 5.25E-03
275 +dist.constr 8 2 10 12.89 1.80E-03
277 +dist.constr 9 3 4 3.86 3.71E-02
279 +dist.constr 10 3 5 5.48 2.74E-02
281 +dist.constr 11 3 6 5.24 2.89E-02
283 +dist.constr 12 3 7 6.43 2.19E-02
285 +dist.constr 13 3 8 8.85 1.04E-02
287 +dist.constr 14 3 9 10.21 6.21E-03
289 +dist.constr 15 3 10 11.39 3.74E-03
291 +dist.constr 16 4 5 3.87 3.70E-02
293 +dist.constr 17 4 6 5.41 2.78E-02
295 +dist.constr 18 4 7 4.91 3.09E-02
297 +dist.constr 19 4 8 6.11 2.37E-02
299 +dist.constr 20 4 9 8.65 1.12E-02
301 +dist.constr 21 4 10 10.11 6.47E-03
303 +dist.constr 22 5 6 3.85 3.72E-02
305 +dist.constr 23 5 7 5.39 2.80E-02
307 +dist.constr 24 5 8 5.08 2.99E-02
309 +dist.constr 25 5 9 6.11 2.37E-02
311 +dist.constr 26 5 10 8.79 1.07E-02
313 +dist.constr 27 6 7 3.87 3.71E-02
315 +dist.constr 28 6 8 5.61 2.67E-02
317 +dist.constr 29 6 9 5.36 2.82E-02
319 +dist.constr 30 6 10 6.73 2.02E-02
321 +dist.constr 31 7 8 3.86 3.71E-02
323 +dist.constr 32 7 9 5.70 2.61E-02
325 +dist.constr 33 7 10 5.59 2.68E-02
327 +dist.constr 34 8 9 3.88 3.70E-02
329 +dist.constr 35 8 10 5.38 2.80E-02
331 +dist.constr 36 9 10 3.86 3.71E-02
332 +dist.constr 1 2 3 3.88 0.00 0 0.0
333 +dist.constr 2 2 4 5.58 0.00 0 0.0
334 +dist.constr 3 2 5 5.04 0.00 0 0.0
335 +dist.constr 4 2 6 6.32 0.00 0 0.0
336 +dist.constr 5 2 7 8.77 0.00 0 0.0
337 +dist.constr 6 2 8 9.91 0.00 0 0.0
338 +dist.constr 7 2 9 10.61 0.00 0 0.0
339 +dist.constr 8 2 10 12.89 0.00 0 0.0
340 +dist.constr 9 3 4 3.86 0.00 0 0.0
341 +dist.constr 10 3 5 5.48 0.00 0 0.0
342 +dist.constr 11 3 6 5.24 0.00 0 0.0
343 +dist.constr 12 3 7 6.43 0.00 0 0.0
344 +dist.constr 13 3 8 8.85 0.00 0 0.0
345 +dist.constr 14 3 9 10.21 0.00 0 0.0
346 +dist.constr 15 3 10 11.39 0.00 0 0.0
347 +dist.constr 16 4 5 3.87 0.00 0 0.0
348 +dist.constr 17 4 6 5.41 0.00 0 0.0
349 +dist.constr 18 4 7 4.91 0.00 0 0.0
350 +dist.constr 19 4 8 6.11 0.00 0 0.0
351 +dist.constr 20 4 9 8.65 0.00 0 0.0
352 +dist.constr 21 4 10 10.11 0.00 0 0.0
353 +dist.constr 22 5 6 3.85 0.00 0 0.0
354 +dist.constr 23 5 7 5.39 0.00 0 0.0
355 +dist.constr 24 5 8 5.08 0.00 0 0.0
356 +dist.constr 25 5 9 6.11 0.00 0 0.0
357 +dist.constr 26 5 10 8.79 0.00 0 0.0
358 +dist.constr 27 6 7 3.87 0.00 0 0.0
359 +dist.constr 28 6 8 5.61 0.00 0 0.0
360 +dist.constr 29 6 9 5.36 0.00 0 0.0
361 +dist.constr 30 6 10 6.73 0.00 0 0.0
362 +dist.constr 31 7 8 3.86 0.00 0 0.0
363 +dist.constr 32 7 9 5.70 0.00 0 0.0
364 +dist.constr 33 7 10 5.59 0.00 0 0.0
365 +dist.constr 34 8 9 3.88 0.00 0 0.0
366 +dist.constr 35 8 10 5.38 0.00 0 0.0
367 +dist.constr 36 9 10 3.86 0.00 0 0.0
369 Geometry of the virtual chain.
370 Res d Theta Gamma Dsc Alpha Beta
371 D 1 0.000 0.000 0.000 0.000 0.000 0.000
372 ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093
373 LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236
374 TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440
375 ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516
376 GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318
377 TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913
378 LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899
379 LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960
380 ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646
381 GLY 11 3.891 89.908 56.679 0.000 0.000 0.000
382 GLY 12 3.864 100.181 -87.304 0.000 0.000 0.000
383 PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580
384 SER 14 3.876 89.537 4.261 1.267 144.515 -129.218
385 SER 15 3.875 91.815 66.108 1.262 161.047 -100.177
386 GLY 16 3.866 101.784 70.140 0.000 0.000 0.000
387 ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716
388 PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024
389 PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417
390 PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207
391 SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341
392 D 22 3.858 114.201 180.000 0.000 0.000 0.000
395 ********************************************************************************
396 Processor 0: end reading molecular data.
397 ********************************************************************************
400 The following 36 distance constraints have been imposed
401 1 2 3 0 3.87640 0.00000 0.03702
402 2 2 4 0 5.57666 0.00000 0.02684
403 3 2 5 0 5.03889 0.00000 0.03009
404 4 2 6 0 6.31641 0.00000 0.02251
405 5 2 7 0 8.76681 0.00000 0.01075
406 6 2 8 0 9.90813 0.00000 0.00702
407 7 2 9 0 10.61482 0.00000 0.00525
408 8 2 10 0 12.89033 0.00000 0.00180
409 9 3 4 0 3.86050 0.00000 0.03711
410 10 3 5 0 5.48434 0.00000 0.02740
411 11 3 6 0 5.23878 0.00000 0.02888
412 12 3 7 0 6.42590 0.00000 0.02189
413 13 3 8 0 8.85122 0.00000 0.01043
414 14 3 9 0 10.21149 0.00000 0.00621
415 15 3 10 0 11.38863 0.00000 0.00374
416 16 4 5 0 3.87147 0.00000 0.03705
417 17 4 6 0 5.41330 0.00000 0.02783
418 18 4 7 0 4.90831 0.00000 0.03088
419 19 4 8 0 6.10832 0.00000 0.02371
420 20 4 9 0 8.64580 0.00000 0.01121
421 21 4 10 0 10.11108 0.00000 0.00647
422 22 5 6 0 3.84558 0.00000 0.03720
423 23 5 7 0 5.38909 0.00000 0.02797
424 24 5 8 0 5.07567 0.00000 0.02987
425 25 5 9 0 6.11071 0.00000 0.02369
426 26 5 10 0 8.79273 0.00000 0.01065
427 27 6 7 0 3.86660 0.00000 0.03708
428 28 6 8 0 5.60509 0.00000 0.02667
429 29 6 9 0 5.35795 0.00000 0.02816
430 30 6 10 0 6.72791 0.00000 0.02022
431 31 7 8 0 3.85852 0.00000 0.03712
432 32 7 9 0 5.69883 0.00000 0.02611
433 33 7 10 0 5.58812 0.00000 0.02678
434 34 8 9 0 3.88180 0.00000 0.03699
435 35 8 10 0 5.37698 0.00000 0.02804
436 36 9 10 0 3.86099 0.00000 0.03711
437 Replica exchange molecular dynamics (REMD) calculation.
439 ********************************************************************************
443 MREMD 16 time before 1.171875000000000E-002
445 i2rep 1 2 3 4 5 6 7 8 9 10
447 i2set 1 1 1 1 1 1 1 1 1 1
449 i,j,il,il1,i_index(i,j,il,il1)
483 REMD Temperature: 250.00000
484 ====================MD calculation start====================
485 Initial velocities randomly generated
487 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000
488 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
489 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619
490 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528
491 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991
492 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426
493 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072
494 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136
495 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398
496 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194
497 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819
498 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000
499 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000
500 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181
501 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927
502 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988
503 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000
504 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353
505 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480
506 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718
507 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591
508 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044
509 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
510 Calling the zero-angular momentum subroutine
511 vcm right after adjustment:
512 2.715579995864751E-017 -7.248352620541251E-018 6.125368411725001E-019
515 alpha-carbon coordinates centroid coordinates
517 D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
518 ASN( 2) 3.86050 0.00000 0.00000 2.55159 1.47985 0.06557
519 LEU( 3) 4.01193 -3.87344 0.00000 3.96088 -4.50305 -2.10206
520 TYR( 4) 7.87243 -3.87344 0.00000 10.79652 -4.89021 -1.22632
521 ILE( 5) 7.89655 -1.17680 2.77774 7.76075 0.44675 2.31935
522 GLN( 6) 5.70141 -3.47509 4.94285 3.60888 -3.02771 5.88565
523 TRP( 7) 8.16996 -6.36206 4.22016 10.77228 -8.29798 2.61912
524 LEU( 8) 11.25658 -4.20989 5.07405 12.42370 -3.38205 3.52958
525 LYS( 9) 9.76612 -2.79308 8.36640 6.86736 -2.82804 9.12493
526 ASP( 10) 9.49962 -6.42561 9.64741 7.69328 -7.25489 9.53489
527 GLY( 11) 13.31647 -6.90493 9.06335 13.31647 -6.90493 9.06335
528 GLY( 12) 13.30671 -8.01769 5.36352 13.30671 -8.01769 5.36352
529 PRO( 13) 15.31165 -11.32992 5.02827 16.17763 -10.48298 4.32295
530 SER( 14) 15.75414 -11.41497 8.87760 16.77305 -10.71800 9.16233
531 SER( 15) 11.95328 -11.92981 9.42670 11.12717 -10.97987 9.51528
532 GLY( 16) 11.45094 -15.53878 8.13618 11.45094 -15.53878 8.13618
533 ARG( 17) 9.54906 -14.31220 5.00147 7.79760 -12.40573 7.22288
534 PRO( 18) 10.53690 -13.94710 1.26956 9.62009 -14.99504 1.15440
535 PRO( 19) 10.30439 -10.55356 -0.55592 11.52337 -10.99526 -1.06954
536 PRO( 20) 6.99735 -9.68439 -2.34313 7.03150 -8.66136 -1.39345
537 SER( 21) 7.20688 -9.78655 -6.20031 7.28380 -10.16020 -6.79638
538 D ( 22) 3.89984 -8.91739 -7.98752 3.89984 -8.91739 -7.98752
540 Geometry of the virtual chain.
541 Res d Theta Gamma Dsc Alpha Beta
542 D 1 0.000 0.000 0.000 0.000 0.000 0.000
543 ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093
544 LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236
545 TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440
546 ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516
547 GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318
548 TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913
549 LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899
550 LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960
551 ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646
552 GLY 11 3.891 89.908 56.679 0.000 180.000 180.000
553 GLY 12 3.864 100.181 -87.304 0.000 180.000 180.000
554 PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580
555 SER 14 3.876 89.537 4.261 1.267 144.515 -129.218
556 SER 15 3.875 91.815 66.108 1.262 161.047 -100.177
557 GLY 16 3.866 101.784 70.140 0.000 180.000 180.000
558 ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716
559 PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024
560 PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417
561 PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207
562 SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341
563 D 22 3.858 114.201 180.000 0.000 180.000 180.000
564 Potential energy and its components
566 Virtual-chain energies:
568 EVDW= -1.475487E+01 WEIGHT= 1.352790D+00 (SC-SC)
569 EVDW2= 4.471415E+01 WEIGHT= 1.593040D+00 (SC-p)
570 EES= -9.165378E+01 WEIGHT= 8.010569D-01 (p-p)
571 EVDWPP= -3.362882E+01 WEIGHT= 1.137100D-01 (p-p VDW)
572 ESTR= 6.750243E+02 WEIGHT= 1.000000D+00 (stretching)
573 EBE= -3.261471E+01 WEIGHT= 1.138730D+00 (bending)
574 ESC= 5.789477E+01 WEIGHT= 1.625800D-01 (SC local)
575 ETORS= 1.479510E+01 WEIGHT= 2.223965D+00 (torsional)
576 ETORSD= 1.006444E+00 WEIGHT= 1.930120D+00 (double torsional)
577 EHPB= 2.258117E-31 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
578 ECORR4= -6.528803E+01 WEIGHT= 5.672548D-01 (multi-body)
579 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
580 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
581 EELLO= -4.012900E+00 WEIGHT= 1.970561D-01 (electrostatic-local)
582 ETURN3= 1.829789E+01 WEIGHT= 2.073316D+00 (turns, 3rd order)
583 ETURN4= 6.580750E-01 WEIGHT= 8.760064D-01 (turns, 4th order)
584 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
585 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
586 EDIHC= 0.000000E+00 (dihedral angle constraints)
587 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
588 UCONST= 0.000000E+00 (Constraint energy)
589 ETOT= 6.568593E+02 (total)
592 Kinetic energy 2.56370E+01
593 potential energy 6.56859E+02
594 total energy 6.82496E+02
596 maximum acceleration 8.66515E+00
598 Setup time 1.562500000000000E-002
599 acceleration/energy drift too large 2.45063594146020
600 30.2648668362770 split increased to 2 itime 1
602 acceleration/energy drift too large 3.55123039307981
603 23.1893576707994 split increased to 2 itime 2
605 acceleration/energy drift too large 2.68872839165869
606 16.4661193949381 split increased to 2 itime 4
608 acceleration/energy drift too large 4.36235958005115
609 20.2655532943208 split increased to 2 itime 5
611 acceleration/energy drift too large 4.44785581685517
612 12.4814465819731 split increased to 2 itime 6
614 acceleration/energy drift too large 1.45930770657716
615 11.9792814219840 split increased to 2 itime 7
617 acceleration/energy drift too large 4.78645908039624
618 35.1580337534984 split increased to 2 itime 35
620 acceleration/energy drift too large 3.48903501812187
621 12.3849779725604 split increased to 2 itime 124
623 acceleration/energy drift too large 6.17439974864359
624 17.2441700127245 split increased to 2 itime 566
626 acceleration/energy drift too large 4.26322798414598
627 29.4227626386828 split increased to 2 itime 2792
629 acceleration/energy drift too large 8.05709928894691
630 24.8731000061786 split increased to 2 itime 4623
632 acceleration/energy drift too large 5.70588580661174
633 14.2962212933154 split increased to 2 itime 5558
635 acceleration/energy drift too large 4.09195367467264
636 11.2257975319880 split increased to 2 itime 5869
638 acceleration/energy drift too large 5.25461982317649
639 13.0196823581335 split increased to 2 itime 5895
641 acceleration/energy drift too large 10.0539154656168
642 44.2028744952343 split increased to 2 itime 6522
644 acceleration/energy drift too large 2.31767808837236
645 14.4399822900730 split increased to 2 itime 6716
647 acceleration/energy drift too large 8.87425380930365
648 29.0039656132960 split increased to 2 itime 7248
650 acceleration/energy drift too large 4.73126490449482
651 12.3493778645183 split increased to 2 itime 8844
653 acceleration/energy drift too large 1.99102672286680
654 10.5675100729127 split increased to 2 itime 9424
656 Velocities reset to random values, time 1999.80
657 acceleration/energy drift too large 4.58362335402096
658 14.0172775562281 split increased to 2 itime 12666
660 acceleration/energy drift too large 5.22844254784862
661 15.3461489441536 split increased to 2 itime 12818
663 acceleration/energy drift too large 1.82262990636730
664 12.3151750113268 split increased to 2 itime 12993
666 acceleration/energy drift too large 2.50057193656713
667 10.1777126441363 split increased to 2 itime 13817
669 acceleration/energy drift too large 5.26271775921505
670 13.0205125069509 split increased to 2 itime 14385
672 acceleration/energy drift too large 2.22331299564014
673 10.6731577631261 split increased to 2 itime 14925
675 acceleration/energy drift too large 5.38613189433752
676 11.4953098178897 split increased to 2 itime 16357
678 acceleration/energy drift too large 2.85334180367225
679 10.4054852060492 split increased to 2 itime 16664
681 acceleration/energy drift too large 4.77226631587378
682 10.0166003786958 split increased to 2 itime 17641
684 acceleration/energy drift too large 7.18486875744236
685 24.0874762624312 split increased to 2 itime 19211
687 Velocities reset to random values, time 3999.80
688 acceleration/energy drift too large 2.76118247700938
689 11.5869162485393 split increased to 2 itime 20936
691 acceleration/energy drift too large 6.23363865746886
692 18.6015383955209 split increased to 2 itime 21590
694 acceleration/energy drift too large 1.41251545123335
695 10.5129764012653 split increased to 2 itime 21591
697 acceleration/energy drift too large 2.75471085348598
698 14.9248626838873 split increased to 2 itime 22737
700 acceleration/energy drift too large 5.91463319796109
701 18.4245915940256 split increased to 2 itime 24745
703 acceleration/energy drift too large 3.27156728461440
704 21.3850594902965 split increased to 2 itime 26791
706 acceleration/energy drift too large 3.54152246315015
707 14.4878282886792 split increased to 2 itime 28182
709 acceleration/energy drift too large 2.26961084867284
710 12.9103232245608 split increased to 2 itime 29427
712 Velocities reset to random values, time 5999.80
713 acceleration/energy drift too large 7.71649850266347
714 17.8073559837711 split increased to 2 itime 30049
716 acceleration/energy drift too large 3.97968189913828
717 13.7012383207568 split increased to 2 itime 30830
719 acceleration/energy drift too large 3.73343848359344
720 13.7916438116659 split increased to 2 itime 32655
722 acceleration/energy drift too large 2.26663491113286
723 13.0533158939566 split increased to 2 itime 32960
725 Velocities reset to random values, time 7999.80
726 acceleration/energy drift too large 10.2272478508141
727 51.0620376502164 split increased to 2 itime 41735
729 acceleration/energy drift too large 7.34189482327403
730 24.6550896869989 split increased to 2 itime 42499
732 acceleration/energy drift too large 3.38542570180131
733 12.2221674067300 split increased to 2 itime 42901
735 acceleration/energy drift too large 11.2079035931813
736 57.1586678138241 split increased to 2 itime 43490
738 acceleration/energy drift too large 4.04304653455460
739 18.5459809986434 split increased to 2 itime 44544
741 acceleration/energy drift too large 7.72035312686289
742 24.9868158039625 split increased to 2 itime 45177
744 acceleration/energy drift too large 4.34899542723403
745 16.9449291424079 split increased to 2 itime 45182
747 acceleration/energy drift too large 3.80242877493467
748 19.9908322838560 split increased to 2 itime 47229
750 acceleration/energy drift too large 2.43522748754176
751 11.1407679330580 split increased to 2 itime 48056
753 acceleration/energy drift too large 7.40190970834492
754 16.3449319244533 split increased to 2 itime 48603
756 acceleration/energy drift too large 4.20518494209941
757 10.2290085582975 split increased to 2 itime 48993
759 acceleration/energy drift too large 6.41487026475852
760 16.8313808272919 split increased to 2 itime 49631
762 Velocities reset to random values, time 9999.80
763 acceleration/energy drift too large 1.58487717696334
764 10.7212736542107 split increased to 2 itime 51070
766 acceleration/energy drift too large 2.48729851179074
767 12.7986416660483 split increased to 2 itime 51846
769 acceleration/energy drift too large 11.4576638990693
770 63.3816971413829 split increased to 2 itime 52253
772 acceleration/energy drift too large 2.42810091172543
773 16.9629860623230 split increased to 2 itime 52254
775 acceleration/energy drift too large 5.55826454459671
776 15.5767611330026 split increased to 2 itime 52353
778 acceleration/energy drift too large 6.31128087204321
779 13.9365191425724 split increased to 2 itime 54159
781 acceleration/energy drift too large 5.16175960923982
782 27.1744730449919 split increased to 2 itime 54222
784 acceleration/energy drift too large 7.64675950776908
785 20.3493935665896 split increased to 2 itime 54849
787 acceleration/energy drift too large 6.17693197497629
788 13.5946241445626 split increased to 2 itime 57277
790 Velocities reset to random values, time 11999.80
791 acceleration/energy drift too large 6.04161411128913
792 13.8963834164425 split increased to 2 itime 61429
794 acceleration/energy drift too large 3.84291328760816
795 10.1754696640553 split increased to 2 itime 62155
797 acceleration/energy drift too large 2.28474853752050
798 15.8493127212477 split increased to 2 itime 63027
800 acceleration/energy drift too large 3.33918937578584
801 14.0889711393740 split increased to 2 itime 64278
803 acceleration/energy drift too large 3.96423821746533
804 10.2441286637972 split increased to 2 itime 66380
806 acceleration/energy drift too large 3.25106563760068
807 24.6867846977113 split increased to 2 itime 66975
809 acceleration/energy drift too large 2.75352893033326
810 19.7936487683326 split increased to 2 itime 67029
812 acceleration/energy drift too large 7.13253544220628
813 19.2799243747448 split increased to 2 itime 67064
815 acceleration/energy drift too large 5.79226181484969
816 14.2994558751836 split increased to 2 itime 67427
818 acceleration/energy drift too large 3.60876406822577
819 10.2388337571817 split increased to 2 itime 68776
821 acceleration/energy drift too large 2.40274046345887
822 11.0813103107384 split increased to 2 itime 68871
824 acceleration/energy drift too large 6.26790985102664
825 16.8582712348360 split increased to 2 itime 69778
827 Velocities reset to random values, time 13999.80
828 acceleration/energy drift too large 4.91733834731869
829 21.6634942912416 split increased to 2 itime 70962
831 acceleration/energy drift too large 5.79001914171994
832 10.8993211382899 split increased to 2 itime 73344
834 acceleration/energy drift too large 3.68254836021802
835 16.4563958311972 split increased to 2 itime 73665
837 acceleration/energy drift too large 3.45532546646789
838 23.3613715497360 split increased to 2 itime 74990
840 acceleration/energy drift too large 6.13635919619488
841 18.5401285476581 split increased to 2 itime 76859
843 acceleration/energy drift too large 6.87151130627845
844 18.8548394757896 split increased to 2 itime 77050
846 acceleration/energy drift too large 4.28154290814799
847 17.1109357840038 split increased to 2 itime 77575
849 acceleration/energy drift too large 3.40781318246054
850 11.0908932964902 split increased to 2 itime 77672
852 acceleration/energy drift too large 10.3873117083375
853 40.8587371553500 split increased to 2 itime 77789
855 acceleration/energy drift too large 2.14464471672795
856 11.8587422689643 split increased to 2 itime 77790
858 acceleration/energy drift too large 6.25230039647147
859 14.5801930837169 split increased to 2 itime 77862
861 acceleration/energy drift too large 4.24968861698396
862 13.6567719184114 split increased to 2 itime 78200
864 Velocities reset to random values, time 15999.80
865 acceleration/energy drift too large 13.1141659483221
866 69.1395602424480 split increased to 2 itime 80817
868 acceleration/energy drift too large 3.91223379863365
869 12.7362860381112 split increased to 2 itime 80865
871 acceleration/energy drift too large 5.51093838390477
872 12.2530883525161 split increased to 2 itime 80925
874 acceleration/energy drift too large 4.57031026709038
875 13.7067506810398 split increased to 2 itime 81687
877 acceleration/energy drift too large 8.65456935304419
878 36.0666379557614 split increased to 2 itime 82775
880 acceleration/energy drift too large 3.43631935716064
881 17.4089364271753 split increased to 2 itime 82951
883 acceleration/energy drift too large 1.79521171017922
884 12.3527142800928 split increased to 2 itime 83073
886 acceleration/energy drift too large 9.93257088611876
887 52.7089595995980 split increased to 2 itime 83746
889 acceleration/energy drift too large 2.51284077045022
890 28.1947389501806 split increased to 2 itime 83747
892 acceleration/energy drift too large 9.86094869589410
893 57.1547882019347 split increased to 2 itime 83842
895 acceleration/energy drift too large 11.6490479866609
896 44.1232813537605 split increased to 2 itime 84896
898 acceleration/energy drift too large 2.38344546521977
899 14.8174164401760 split increased to 2 itime 84897
901 acceleration/energy drift too large 7.43099319896510
902 27.5034346118822 split increased to 2 itime 85985
904 acceleration/energy drift too large 7.93068788353024
905 25.2981897829692 split increased to 2 itime 89407
907 acceleration/energy drift too large 7.88082487806058
908 29.5554072108418 split increased to 2 itime 89802
910 Velocities reset to random values, time 17999.80
911 acceleration/energy drift too large 6.44480847945492
912 21.1790577648411 split increased to 2 itime 93298
914 acceleration/energy drift too large 2.18541783201846
915 13.4921086850343 split increased to 2 itime 93917
917 acceleration/energy drift too large 2.10867157793055
918 12.8262537529640 split increased to 2 itime 95288
920 acceleration/energy drift too large 5.56737649914396
921 19.8142665709726 split increased to 2 itime 97445
923 Velocities reset to random values, time 19999.80
924 REMD synchro at 100000
925 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
927 REMD gather times= 33.0312500000000 0.000000000000000E+000
928 REMD writing rst time= 3.906250000000000E-003
929 REMD writing traj time= 0.000000000000000E+000
931 ACC 1 250.00000 0.00000 1
932 ACC 2 260.00000 1.00000 1
933 ACC 3 270.00000 0.00000 1
934 ACC 4 280.00000 1.00000 1
935 ACC 5 290.00000 0.00000 1
936 ACC 6 300.00000 1.00000 1
937 ACC 7 310.00000 0.00000 1
938 ACC 8 320.00000 1.00000 1
939 ACC 9 330.00000 0.00000 1
940 ACC 10 340.00000 0.00000 1
941 ACC 11 350.00000 1.00000 1
942 ACC 12 360.00000 1.00000 1
943 ACC 13 370.00000 1.00000 1
944 ACC 14 380.00000 0.00000 1
945 ACC 15 390.00000 1.00000 1
946 REMD scatter time= 0.000000000000000E+000
947 REMD exchange time= 3.906250000000000E-003
948 acceleration/energy drift too large 7.47751875862093
949 25.5449713464121 split increased to 2 itime 100514
951 acceleration/energy drift too large 4.07864525408062
952 10.9735912764235 split increased to 2 itime 101180
954 acceleration/energy drift too large 5.44169258141506
955 13.9981586755443 split increased to 2 itime 101649
957 acceleration/energy drift too large 5.84596412995461
958 20.9296218959883 split increased to 2 itime 103402
960 acceleration/energy drift too large 3.72098345213532
961 31.3411412279215 split increased to 2 itime 104808
963 acceleration/energy drift too large 11.2898137721479
964 60.9896698403549 split increased to 2 itime 107084
966 Velocities reset to random values, time 21999.80
967 acceleration/energy drift too large 4.40865361374287
968 14.2579424030985 split increased to 2 itime 111821
970 acceleration/energy drift too large 6.16713787185276
971 10.8523195397016 split increased to 2 itime 113358
973 acceleration/energy drift too large 5.59105089622593
974 14.6341534422653 split increased to 2 itime 116315
976 acceleration/energy drift too large 2.08126745068321
977 13.5841017378972 split increased to 2 itime 117479
979 acceleration/energy drift too large 11.3964583290280
980 63.5542959967667 split increased to 2 itime 117822
982 acceleration/energy drift too large 7.93532310808588
983 24.7279347218759 split increased to 2 itime 117921
985 acceleration/energy drift too large 2.58783009205759
986 11.4687547170133 split increased to 2 itime 119620
988 acceleration/energy drift too large 13.3614421842744
989 78.9401795892064 split increased to 2 itime 119944
991 Velocities reset to random values, time 23999.80
992 acceleration/energy drift too large 9.35219129126635
993 46.0916077009836 split increased to 2 itime 122095
995 acceleration/energy drift too large 5.39558567625896
996 12.8631347533727 split increased to 2 itime 123530
998 acceleration/energy drift too large 5.52744402952823
999 13.5570984817836 split increased to 2 itime 123841
1001 acceleration/energy drift too large 5.02333906300500
1002 17.7041782929329 split increased to 2 itime 126250
1004 acceleration/energy drift too large 9.00135975010131
1005 26.8278467598703 split increased to 2 itime 128271
1007 Velocities reset to random values, time 25999.80
1008 acceleration/energy drift too large 2.90369319729736
1009 18.6290356932018 split increased to 2 itime 131430
1011 acceleration/energy drift too large 5.19703791916983
1012 10.3064512686059 split increased to 2 itime 133981
1014 acceleration/energy drift too large 4.32633470764754
1015 15.9710726340007 split increased to 2 itime 134103
1017 Velocities reset to random values, time 27999.80
1018 acceleration/energy drift too large 12.1027000499844
1019 72.2599914997127 split increased to 2 itime 140257
1021 acceleration/energy drift too large 2.38704217039407
1022 11.9480346067532 split increased to 4 itime 140257
1024 acceleration/energy drift too large 2.69571353833265
1025 22.9084017398372 split increased to 2 itime 143492
1027 acceleration/energy drift too large 4.41205703912584
1028 11.5243929020828 split increased to 2 itime 144593
1030 acceleration/energy drift too large 3.74725743918734
1031 28.3399417306612 split increased to 2 itime 145834
1033 acceleration/energy drift too large 9.47582033248301
1034 39.0678182595833 split increased to 2 itime 146683
1036 acceleration/energy drift too large 7.66864074108466
1037 26.7850516854001 split increased to 2 itime 148543
1039 acceleration/energy drift too large 5.16907715320873
1040 13.4486569349165 split increased to 2 itime 149940
1042 Velocities reset to random values, time 29999.80
1043 acceleration/energy drift too large 6.55021944945666
1044 17.8145413850905 split increased to 2 itime 152359
1046 acceleration/energy drift too large 4.49418684877101
1047 14.0413531009880 split increased to 2 itime 155364
1049 acceleration/energy drift too large 7.82092466131203
1050 15.2528944138096 split increased to 2 itime 155950
1052 acceleration/energy drift too large 7.62235478316594
1053 13.0065853520451 split increased to 2 itime 156692
1055 acceleration/energy drift too large 2.40643466268650
1056 10.0954332129897 split increased to 2 itime 156910
1058 Velocities reset to random values, time 31999.80
1059 acceleration/energy drift too large 7.35332891315433
1060 28.4070895964848 split increased to 2 itime 161130
1062 acceleration/energy drift too large 1.54322312640791
1063 11.3990763256420 split increased to 2 itime 161131
1065 acceleration/energy drift too large 3.34102187246166
1066 20.4698491115587 split increased to 2 itime 161928
1068 acceleration/energy drift too large 2.82477416069976
1069 22.7352647130894 split increased to 2 itime 163245
1071 acceleration/energy drift too large 4.07867339197659
1072 17.4395403671786 split increased to 2 itime 163387
1074 acceleration/energy drift too large 5.54010701824379
1075 10.4194400699046 split increased to 2 itime 163509
1077 acceleration/energy drift too large 8.99722073714139
1078 37.3980232309123 split increased to 2 itime 164224
1080 acceleration/energy drift too large 3.51459462617278
1081 12.0701996263724 split increased to 2 itime 164331
1083 acceleration/energy drift too large 3.00280395291864
1084 11.0325758646670 split increased to 2 itime 164361
1086 acceleration/energy drift too large 5.64321751351440
1087 12.9886846619072 split increased to 2 itime 167825
1089 acceleration/energy drift too large 3.93910733303676
1090 15.4422590596853 split increased to 2 itime 168795
1092 Velocities reset to random values, time 33999.80
1093 acceleration/energy drift too large 5.33583379878574
1094 19.4103935815173 split increased to 2 itime 174037
1096 acceleration/energy drift too large 6.84691446536164
1097 27.7674989906776 split increased to 2 itime 174827
1099 acceleration/energy drift too large 2.59238965788831
1100 12.2741641270197 split increased to 2 itime 178416
1102 acceleration/energy drift too large 2.66840583062836
1103 13.9525103219437 split increased to 2 itime 178419
1105 acceleration/energy drift too large 11.2329321701859
1106 57.3452680492286 split increased to 2 itime 178672
1108 acceleration/energy drift too large 4.55654245731672
1109 17.7033972509772 split increased to 2 itime 178856
1111 Velocities reset to random values, time 35999.80
1112 acceleration/energy drift too large 5.88354877597427
1113 13.7364753174062 split increased to 2 itime 180587
1115 acceleration/energy drift too large 7.09893521161183
1116 19.6090709744255 split increased to 2 itime 182984
1118 acceleration/energy drift too large 4.14110955639075
1119 10.9459986120418 split increased to 2 itime 183134
1121 acceleration/energy drift too large 2.89086588978128
1122 21.1042847744719 split increased to 2 itime 186026
1124 acceleration/energy drift too large 7.23153334359751
1125 16.5674917114068 split increased to 2 itime 186191
1127 acceleration/energy drift too large 3.43468477782184
1128 26.5159253886503 split increased to 2 itime 186715
1130 acceleration/energy drift too large 9.06208103535362
1131 24.3049832918958 split increased to 2 itime 189073
1133 acceleration/energy drift too large 7.62267091712175
1134 17.4749221042404 split increased to 2 itime 189564
1136 Velocities reset to random values, time 37999.80
1137 acceleration/energy drift too large 4.96682565014359
1138 13.2968307244120 split increased to 2 itime 191792
1140 acceleration/energy drift too large 4.33069639198321
1141 11.2636291162189 split increased to 2 itime 195332
1143 acceleration/energy drift too large 9.84781303065440
1144 48.5023933456022 split increased to 2 itime 195754
1146 acceleration/energy drift too large 2.27986823891657
1147 10.8724913837531 split increased to 2 itime 195755
1149 acceleration/energy drift too large 6.40113761220497
1150 11.3092049449880 split increased to 2 itime 197720
1152 acceleration/energy drift too large 5.80965436737274
1153 13.5600545734404 split increased to 2 itime 198804
1155 Velocities reset to random values, time 39999.80
1156 REMD synchro at 200000
1157 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1159 REMD gather times= 66.1406250000000 0.000000000000000E+000
1160 REMD writing rst time= 3.906250000000000E-003
1161 REMD writing traj time= 0.000000000000000E+000
1163 ACC 1 250.00000 0.00000 2
1164 ACC 2 260.00000 1.00000 2
1165 ACC 3 270.00000 0.50000 2
1166 ACC 4 280.00000 0.50000 2
1167 ACC 5 290.00000 0.50000 2
1168 ACC 6 300.00000 1.00000 2
1169 ACC 7 310.00000 0.50000 2
1170 ACC 8 320.00000 0.50000 2
1171 ACC 9 330.00000 0.00000 2
1172 ACC 10 340.00000 0.50000 2
1173 ACC 11 350.00000 0.50000 2
1174 ACC 12 360.00000 1.00000 2
1175 ACC 13 370.00000 1.00000 2
1176 ACC 14 380.00000 0.50000 2
1177 ACC 15 390.00000 1.00000 2
1178 REMD scatter time= 0.000000000000000E+000
1179 REMD exchange time= 3.906250000000000E-003
1180 acceleration/energy drift too large 2.07414209823153
1181 12.0563725198080 split increased to 2 itime 200329
1183 acceleration/energy drift too large 5.43792286814021
1184 17.8710130503782 split increased to 2 itime 201033
1186 acceleration/energy drift too large 6.09427061989615
1187 22.9396296621916 split increased to 2 itime 202015
1189 acceleration/energy drift too large 6.25410110008772
1190 16.4093599323524 split increased to 2 itime 202218
1192 acceleration/energy drift too large 4.89326478889056
1193 11.6807195000026 split increased to 2 itime 203682
1195 acceleration/energy drift too large 7.60178294879138
1196 25.6114249413718 split increased to 2 itime 205551
1198 acceleration/energy drift too large 4.22869516260420
1199 10.9721510415164 split increased to 2 itime 206773
1201 acceleration/energy drift too large 4.52812569284220
1202 13.4665899040602 split increased to 2 itime 209941
1204 Velocities reset to random values, time 41999.80
1205 acceleration/energy drift too large 4.53998935837118
1206 10.5456392570919 split increased to 2 itime 210579
1208 acceleration/energy drift too large 2.76369313833234
1209 20.7410048037529 split increased to 2 itime 212534
1211 acceleration/energy drift too large 9.66089076598050
1212 52.8472177382787 split increased to 2 itime 212935
1214 acceleration/energy drift too large 9.79496782943314
1215 45.7572648060199 split increased to 2 itime 218814
1217 acceleration/energy drift too large 5.32068158111846
1218 12.1919282766055 split increased to 2 itime 219191
1220 Velocities reset to random values, time 43999.80
1221 acceleration/energy drift too large 5.28905805835363
1222 17.0819493974468 split increased to 2 itime 223191
1224 acceleration/energy drift too large 8.50111846038221
1225 32.6438656240447 split increased to 2 itime 223377
1227 acceleration/energy drift too large 3.93079710351154
1228 30.1136620046844 split increased to 2 itime 224468
1230 acceleration/energy drift too large 7.51073689628212
1231 33.6063304411252 split increased to 2 itime 224973
1233 acceleration/energy drift too large 4.05204451352571
1234 13.6778308222909 split increased to 2 itime 225078
1236 acceleration/energy drift too large 6.02532905190700
1237 16.9403458223521 split increased to 2 itime 226423
1239 acceleration/energy drift too large 2.90238076664903
1240 16.8794667449051 split increased to 2 itime 228016
1242 acceleration/energy drift too large 14.3751026845630
1243 110.698787830979 split increased to 2 itime 229112
1245 acceleration/energy drift too large 2.96085029934159
1246 10.1981182207276 split increased to 2 itime 229852
1248 Velocities reset to random values, time 45999.80
1249 acceleration/energy drift too large 6.88668497129105
1250 23.0544045244218 split increased to 2 itime 231168
1252 acceleration/energy drift too large 11.1593876399256
1253 41.6541957558349 split increased to 2 itime 231699
1255 acceleration/energy drift too large 3.66258392676894
1256 10.8964653493111 split increased to 2 itime 239256
1258 Velocities reset to random values, time 47999.80
1259 acceleration/energy drift too large 3.37223993469837
1260 15.8384490819893 split increased to 2 itime 242834
1262 acceleration/energy drift too large 7.66080338429012
1263 21.0836117032489 split increased to 2 itime 245603
1265 acceleration/energy drift too large 3.27090889715702
1266 20.9259643260654 split increased to 2 itime 246686
1268 acceleration/energy drift too large 7.32572006307396
1269 14.7927766119278 split increased to 2 itime 246991
1271 acceleration/energy drift too large 6.69608746877587
1272 15.8243832777417 split increased to 2 itime 248099
1274 acceleration/energy drift too large 4.40239089222515
1275 15.5033145864787 split increased to 2 itime 249259
1277 Velocities reset to random values, time 49999.80
1278 acceleration/energy drift too large 5.00528267997148
1279 19.2345953091958 split increased to 2 itime 253358
1281 acceleration/energy drift too large 4.03643905658413
1282 11.1660394198559 split increased to 2 itime 254267
1284 acceleration/energy drift too large 4.44588776243994
1285 10.0005669522453 split increased to 2 itime 256225
1287 acceleration/energy drift too large 4.35045999862963
1288 16.9787968818540 split increased to 2 itime 256928
1290 acceleration/energy drift too large 9.40539566843459
1291 41.9855452786899 split increased to 2 itime 256976
1293 acceleration/energy drift too large 5.26063277622618
1294 18.6684801364469 split increased to 2 itime 258370
1296 acceleration/energy drift too large 4.24351072812071
1297 10.1468437953451 split increased to 2 itime 259254
1299 acceleration/energy drift too large 6.20252038299588
1300 21.7938916286108 split increased to 2 itime 259434
1302 acceleration/energy drift too large 3.52019735726384
1303 15.5403710288937 split increased to 2 itime 259844
1305 Velocities reset to random values, time 51999.80
1306 acceleration/energy drift too large 4.39227187257631
1307 10.6119180668478 split increased to 2 itime 261534
1309 acceleration/energy drift too large 6.49481217969686
1310 11.2071435680491 split increased to 2 itime 263381
1312 acceleration/energy drift too large 4.27198667029657
1313 11.5596954068170 split increased to 2 itime 266040
1315 acceleration/energy drift too large 5.21868792250144
1316 17.4978507044932 split increased to 2 itime 266348
1318 acceleration/energy drift too large 4.54105069500913
1319 10.9413175160461 split increased to 2 itime 268163
1321 Velocities reset to random values, time 53999.80
1322 acceleration/energy drift too large 4.47520237806007
1323 10.5872139442920 split increased to 2 itime 270266
1325 acceleration/energy drift too large 8.68736755213388
1326 40.7955209425880 split increased to 2 itime 276849
1328 acceleration/energy drift too large 5.52257193741285
1329 36.3779700496623 split increased to 2 itime 277070
1331 Velocities reset to random values, time 55999.80
1332 acceleration/energy drift too large 12.7955583010754
1333 66.3241740551414 split increased to 2 itime 282386
1335 acceleration/energy drift too large 4.53954051257308
1336 13.6625925037335 split increased to 2 itime 284609
1338 acceleration/energy drift too large 3.62908661756334
1339 11.7762957154061 split increased to 2 itime 286707
1341 acceleration/energy drift too large 5.87899878145218
1342 18.9830523678394 split increased to 2 itime 287476
1344 acceleration/energy drift too large 5.72202157585342
1345 17.6441871558683 split increased to 2 itime 287545
1347 acceleration/energy drift too large 5.82353846167215
1348 25.7418989277909 split increased to 2 itime 289694
1350 Velocities reset to random values, time 57999.80
1351 acceleration/energy drift too large 15.6250661151777
1352 112.558002619151 split increased to 2 itime 290002
1354 acceleration/energy drift too large 2.40479027403814
1355 10.7868576631004 split increased to 4 itime 290002
1357 acceleration/energy drift too large 2.84581148956470
1358 13.0370987762028 split increased to 2 itime 292166
1360 acceleration/energy drift too large 6.62092050527519
1361 20.1587919189670 split increased to 2 itime 293138
1363 acceleration/energy drift too large 5.76492518022225
1364 18.2438244057071 split increased to 2 itime 293205
1366 acceleration/energy drift too large 5.54917977772849
1367 15.2961657441590 split increased to 2 itime 293435
1369 acceleration/energy drift too large 5.17811066067095
1370 12.7562866052431 split increased to 2 itime 294771
1372 acceleration/energy drift too large 5.34021069195665
1373 14.2396695918083 split increased to 2 itime 295077
1375 acceleration/energy drift too large 2.23384526126143
1376 12.3579371949379 split increased to 2 itime 295078
1378 acceleration/energy drift too large 7.08108610859793
1379 33.6379221309422 split increased to 2 itime 295747
1381 acceleration/energy drift too large 6.51059365168459
1382 14.9030755926860 split increased to 2 itime 296334
1384 acceleration/energy drift too large 7.14949008842554
1385 17.0416171390976 split increased to 2 itime 298661
1387 acceleration/energy drift too large 1.23580101900629
1388 10.9024606157959 split increased to 2 itime 299673
1390 Velocities reset to random values, time 59999.80
1391 REMD synchro at 300000
1392 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1394 REMD gather times= 99.7070312500000 0.000000000000000E+000
1395 REMD writing rst time= 3.906250000000000E-003
1396 REMD writing traj time= 3.906250000000000E-003
1398 ACC 1 250.00000 0.00000 3
1399 ACC 2 260.00000 0.66667 3
1400 ACC 3 270.00000 0.33333 3
1401 ACC 4 280.00000 0.33333 3
1402 ACC 5 290.00000 0.66667 3
1403 ACC 6 300.00000 0.66667 3
1404 ACC 7 310.00000 0.66667 3
1405 ACC 8 320.00000 0.33333 3
1406 ACC 9 330.00000 0.00000 3
1407 ACC 10 340.00000 0.66667 3
1408 ACC 11 350.00000 0.66667 3
1409 ACC 12 360.00000 1.00000 3
1410 ACC 13 370.00000 1.00000 3
1411 ACC 14 380.00000 0.33333 3
1412 ACC 15 390.00000 1.00000 3
1413 REMD scatter time= 0.000000000000000E+000
1414 REMD exchange time= 7.812500000000000E-003
1415 acceleration/energy drift too large 2.53192077144098
1416 19.4413455747984 split increased to 2 itime 301013
1418 acceleration/energy drift too large 2.51846037812669
1419 12.8605085785537 split increased to 2 itime 301750
1421 acceleration/energy drift too large 9.29928641428075
1422 48.1402269734789 split increased to 2 itime 303411
1424 acceleration/energy drift too large 4.20364977433121
1425 14.6152449024260 split increased to 2 itime 303454
1427 acceleration/energy drift too large 5.21187929696737
1428 18.8578322031108 split increased to 2 itime 304135
1430 acceleration/energy drift too large 6.17117200053113
1431 23.3993914473717 split increased to 2 itime 304152
1433 acceleration/energy drift too large 6.19640433418686
1434 17.1605474998751 split increased to 2 itime 306343
1436 acceleration/energy drift too large 5.26089509725546
1437 20.7862513216124 split increased to 2 itime 307409
1439 Velocities reset to random values, time 61999.80
1440 acceleration/energy drift too large 5.57903895715736
1441 16.9693805596705 split increased to 2 itime 313618
1443 acceleration/energy drift too large 8.20154668993988
1444 18.2821558407760 split increased to 2 itime 315173
1446 acceleration/energy drift too large 5.89061265115339
1447 11.0212145403702 split increased to 2 itime 315967
1449 acceleration/energy drift too large 5.55483825306002
1450 11.0296161317852 split increased to 2 itime 316502
1452 acceleration/energy drift too large 6.36381397484558
1453 18.9648243041679 split increased to 2 itime 316696
1455 acceleration/energy drift too large 13.8799316890061
1456 77.9513504898519 split increased to 2 itime 317010
1458 acceleration/energy drift too large 4.71382437526507
1459 14.6403733942144 split increased to 2 itime 318226
1461 Velocities reset to random values, time 63999.80
1462 acceleration/energy drift too large 7.06715532330402
1463 36.1373384667654 split increased to 2 itime 320167
1465 acceleration/energy drift too large 2.08613882028108
1466 12.4508930654809 split increased to 2 itime 321442
1468 acceleration/energy drift too large 4.18546622805350
1469 13.7707092108901 split increased to 2 itime 323480
1471 acceleration/energy drift too large 3.56120653132826
1472 10.8243324314884 split increased to 2 itime 325450
1474 Velocities reset to random values, time 65999.80
1475 acceleration/energy drift too large 6.18977511014005
1476 25.5028263948053 split increased to 2 itime 334156
1478 acceleration/energy drift too large 4.41248793686944
1479 13.2917100675527 split increased to 2 itime 335181
1481 acceleration/energy drift too large 5.28661996019666
1482 20.4125794168544 split increased to 2 itime 335553
1484 acceleration/energy drift too large 4.88919023988760
1485 26.4223939928684 split increased to 2 itime 336722
1487 acceleration/energy drift too large 3.61877480820579
1488 10.5809614326893 split increased to 2 itime 336919
1490 acceleration/energy drift too large 2.03166239073369
1491 10.2717762346269 split increased to 2 itime 337894
1493 acceleration/energy drift too large 6.30131979908843
1494 11.4638134231309 split increased to 2 itime 338469
1496 acceleration/energy drift too large 6.53471271645322
1497 24.7924758720616 split increased to 2 itime 339013
1499 Velocities reset to random values, time 67999.80
1500 acceleration/energy drift too large 5.67976060258287
1501 24.3786299724186 split increased to 2 itime 341378
1503 acceleration/energy drift too large 5.25702207459893
1504 14.9462353805653 split increased to 2 itime 342842
1506 acceleration/energy drift too large 4.81853752781595
1507 13.2279708156130 split increased to 2 itime 343352
1509 acceleration/energy drift too large 4.90721937224142
1510 18.0509872729966 split increased to 2 itime 344376
1512 acceleration/energy drift too large 4.29956907624284
1513 13.6206596282588 split increased to 2 itime 344549
1515 acceleration/energy drift too large 4.59395980718048
1516 15.2271088999931 split increased to 2 itime 347319
1518 acceleration/energy drift too large 4.49829120127182
1519 10.7879016556309 split increased to 2 itime 347585
1521 acceleration/energy drift too large 5.09027361759830
1522 17.2688982602830 split increased to 2 itime 347785
1524 acceleration/energy drift too large 5.81214127930400
1525 15.0357252103690 split increased to 2 itime 348090
1527 acceleration/energy drift too large 6.35984527543621
1528 14.6647556979808 split increased to 2 itime 349751
1530 Velocities reset to random values, time 69999.80
1531 acceleration/energy drift too large 3.20640650973093
1532 21.7427968954456 split increased to 2 itime 350072
1534 acceleration/energy drift too large 4.17861446840226
1535 11.4713828130609 split increased to 2 itime 351623
1537 acceleration/energy drift too large 5.07632496687076
1538 12.8716124076284 split increased to 2 itime 351904
1540 acceleration/energy drift too large 3.84251809860451
1541 15.5715298186739 split increased to 2 itime 351905
1543 acceleration/energy drift too large 8.16746267846482
1544 17.7143654005857 split increased to 2 itime 353491
1546 acceleration/energy drift too large 3.25014945751703
1547 23.3309474643091 split increased to 2 itime 357020
1549 acceleration/energy drift too large 6.29265421622960
1550 22.2820726973010 split increased to 2 itime 357760
1552 acceleration/energy drift too large 4.84481161380533
1553 10.2537951212078 split increased to 2 itime 359591
1555 Velocities reset to random values, time 71999.80
1556 acceleration/energy drift too large 3.14049428558424
1557 12.0811186545344 split increased to 2 itime 361700
1559 acceleration/energy drift too large 9.25753862200608
1560 40.0206457308917 split increased to 2 itime 363347
1562 acceleration/energy drift too large 9.92519474797638
1563 49.1126523377728 split increased to 2 itime 365867
1565 acceleration/energy drift too large 5.95494229693293
1566 11.5958881541050 split increased to 2 itime 366058
1568 acceleration/energy drift too large 6.97969677130265
1569 20.6093813276268 split increased to 2 itime 366237
1571 acceleration/energy drift too large 3.88975474968336
1572 12.8035780287080 split increased to 2 itime 367417
1574 acceleration/energy drift too large 11.8287088890422
1575 65.5153000735396 split increased to 2 itime 368013
1577 acceleration/energy drift too large 2.80986346861997
1578 18.3920551207488 split increased to 2 itime 368264
1580 Velocities reset to random values, time 73999.80
1581 acceleration/energy drift too large 8.32428366239543
1582 26.5810183596208 split increased to 2 itime 370010
1584 acceleration/energy drift too large 8.03702587782433
1585 22.5941449358526 split increased to 2 itime 370666
1587 acceleration/energy drift too large 5.85650422961428
1588 13.9226944006067 split increased to 2 itime 370766
1590 acceleration/energy drift too large 5.81465233104809
1591 14.6849479953501 split increased to 2 itime 371063
1593 acceleration/energy drift too large 5.19433116171876
1594 12.5372753422716 split increased to 2 itime 371740
1596 acceleration/energy drift too large 2.18531945680517
1597 11.5675363199987 split increased to 2 itime 372048
1599 acceleration/energy drift too large 9.58383690945660
1600 44.4146721972973 split increased to 2 itime 373394
1602 acceleration/energy drift too large 5.89291980041978
1603 21.9624642329448 split increased to 2 itime 374270
1605 acceleration/energy drift too large 4.07611664224216
1606 12.3964594836516 split increased to 2 itime 374767
1608 acceleration/energy drift too large 8.67119610775591
1609 37.8243828410061 split increased to 2 itime 374822
1611 acceleration/energy drift too large 10.1042615211255
1612 45.2099324594044 split increased to 2 itime 375303
1614 Velocities reset to random values, time 75999.80
1615 acceleration/energy drift too large 5.00467078902445
1616 15.0252961085287 split increased to 2 itime 380208
1618 acceleration/energy drift too large 7.02507602571786
1619 14.4408574409482 split increased to 2 itime 380698
1621 acceleration/energy drift too large 4.05656269074341
1622 15.3434666358559 split increased to 2 itime 382297
1624 acceleration/energy drift too large 5.84661008795145
1625 11.4152787697294 split increased to 2 itime 382543
1627 acceleration/energy drift too large 5.97899538112336
1628 12.9880550602018 split increased to 2 itime 383765
1630 acceleration/energy drift too large 7.94013357462852
1631 36.2018773971367 split increased to 2 itime 384277
1633 acceleration/energy drift too large 2.63287703951721
1634 17.7044754381835 split increased to 2 itime 385445
1636 acceleration/energy drift too large 5.25071730358504
1637 11.4562440229396 split increased to 2 itime 386351
1639 acceleration/energy drift too large 5.58392448493530
1640 13.4420032048153 split increased to 2 itime 386660
1642 acceleration/energy drift too large 5.70165427021771
1643 16.5640989143913 split increased to 2 itime 386974
1645 acceleration/energy drift too large 5.77851075761855
1646 15.2316141027637 split increased to 2 itime 387428
1648 acceleration/energy drift too large 5.97309835121525
1649 12.7949166078939 split increased to 2 itime 388103
1651 Velocities reset to random values, time 77999.80
1652 acceleration/energy drift too large 3.72257984986201
1653 26.6050111101666 split increased to 2 itime 390887
1655 acceleration/energy drift too large 2.47149022914947
1656 12.4257618123714 split increased to 2 itime 391320
1658 acceleration/energy drift too large 11.3644469462140
1659 56.7133348076318 split increased to 2 itime 391679
1661 acceleration/energy drift too large 7.80616972907130
1662 30.1070582806655 split increased to 2 itime 392046
1664 acceleration/energy drift too large 4.63388103866988
1665 13.5517810416969 split increased to 2 itime 393165
1667 acceleration/energy drift too large 3.03605475067617
1668 11.6173461656846 split increased to 2 itime 395442
1670 Velocities reset to random values, time 79999.80
1671 REMD synchro at 400000
1672 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1674 REMD gather times= 132.390625000000 0.000000000000000E+000
1675 REMD writing rst time= 0.000000000000000E+000
1676 REMD writing traj time= 3.906250000000000E-003
1678 ACC 1 250.00000 0.00000 4
1679 ACC 2 260.00000 0.50000 4
1680 ACC 3 270.00000 0.25000 4
1681 ACC 4 280.00000 0.25000 4
1682 ACC 5 290.00000 0.50000 4
1683 ACC 6 300.00000 0.50000 4
1684 ACC 7 310.00000 0.75000 4
1685 ACC 8 320.00000 0.25000 4
1686 ACC 9 330.00000 0.25000 4
1687 ACC 10 340.00000 0.50000 4
1688 ACC 11 350.00000 0.75000 4
1689 ACC 12 360.00000 1.00000 4
1690 ACC 13 370.00000 0.75000 4
1691 ACC 14 380.00000 0.50000 4
1692 ACC 15 390.00000 1.00000 4
1693 REMD scatter time= 0.000000000000000E+000
1694 REMD exchange time= 3.906250000000000E-003
1695 acceleration/energy drift too large 2.75697939825263
1696 13.0524836466187 split increased to 2 itime 400008
1698 acceleration/energy drift too large 2.89357016363284
1699 13.3173643112923 split increased to 2 itime 400017
1701 acceleration/energy drift too large 4.33082211225894
1702 10.0553610413658 split increased to 2 itime 400029
1704 acceleration/energy drift too large 1.80786753336865
1705 10.8882956791615 split increased to 2 itime 402328
1707 acceleration/energy drift too large 5.72060587527450
1708 34.0840405210860 split increased to 2 itime 403164
1710 acceleration/energy drift too large 2.71590566625076
1711 12.0771425975181 split increased to 2 itime 405211
1713 acceleration/energy drift too large 3.41404958625739
1714 26.4746732757785 split increased to 2 itime 405934
1716 acceleration/energy drift too large 2.66318543473227
1717 18.1055285762532 split increased to 2 itime 406535
1719 Velocities reset to random values, time 81999.80
1720 acceleration/energy drift too large 5.42066879496154
1721 14.6179776587684 split increased to 2 itime 411463
1723 acceleration/energy drift too large 6.64526887041216
1724 33.5310545803773 split increased to 2 itime 414316
1726 acceleration/energy drift too large 7.24523352115810
1727 18.6621093215062 split increased to 2 itime 415810
1729 acceleration/energy drift too large 4.24389658501114
1730 13.5738446116493 split increased to 2 itime 418335
1732 acceleration/energy drift too large 4.64528256455843
1733 13.3072502401385 split increased to 2 itime 418345
1735 acceleration/energy drift too large 4.53070996475438
1736 13.7081148080877 split increased to 2 itime 419351
1738 Velocities reset to random values, time 83999.80
1739 acceleration/energy drift too large 2.86219547096365
1740 18.6669122783441 split increased to 2 itime 426021
1742 acceleration/energy drift too large 3.52221595050385
1743 11.8435671942682 split increased to 2 itime 428039
1745 acceleration/energy drift too large 3.38014369306687
1746 13.1618089067319 split increased to 2 itime 428213
1748 acceleration/energy drift too large 5.41074985016532
1749 15.2053101768752 split increased to 2 itime 429484
1751 Velocities reset to random values, time 85999.80
1752 acceleration/energy drift too large 4.56683486423202
1753 14.1975788818081 split increased to 2 itime 430338
1755 acceleration/energy drift too large 4.87635307013063
1756 15.1499964637103 split increased to 2 itime 431278
1758 acceleration/energy drift too large 3.61197232309290
1759 16.5575807318585 split increased to 2 itime 431279
1761 acceleration/energy drift too large 3.13481386839482
1762 11.6301948037740 split increased to 2 itime 431302
1764 acceleration/energy drift too large 6.25507758224206
1765 21.3039098986555 split increased to 2 itime 432048
1767 acceleration/energy drift too large 5.88453268695230
1768 11.0058402101515 split increased to 2 itime 433124
1770 acceleration/energy drift too large 4.09316484627603
1771 12.3446425071448 split increased to 2 itime 433243
1773 acceleration/energy drift too large 8.94479783879583
1774 43.7364742727631 split increased to 2 itime 433446
1776 acceleration/energy drift too large 1.51748158213859
1777 15.4390586947897 split increased to 2 itime 435232
1779 acceleration/energy drift too large 3.68150108948370
1780 12.2568588034853 split increased to 2 itime 435566
1782 acceleration/energy drift too large 7.06748032045658
1783 14.7600769311824 split increased to 2 itime 435780
1785 Velocities reset to random values, time 87999.80
1786 acceleration/energy drift too large 9.16262310792741
1787 36.3615630368509 split increased to 2 itime 441298
1789 acceleration/energy drift too large 5.48606719619940
1790 15.0596724466757 split increased to 2 itime 444295
1792 acceleration/energy drift too large 4.84015990817813
1793 17.5406948404413 split increased to 2 itime 444730
1795 acceleration/energy drift too large 4.22207982611081
1796 10.2829229240336 split increased to 2 itime 444871
1798 acceleration/energy drift too large 6.15694219249526
1799 15.7124984416523 split increased to 2 itime 446294
1801 acceleration/energy drift too large 5.62988281177030
1802 16.1481783408536 split increased to 2 itime 448990
1804 acceleration/energy drift too large 7.79664115997697
1805 24.9403719714308 split increased to 2 itime 449765
1807 acceleration/energy drift too large 6.17724785314965
1808 15.8493424008508 split increased to 2 itime 449956
1810 Velocities reset to random values, time 89999.80
1811 acceleration/energy drift too large 2.51973282248349
1812 18.6629092977027 split increased to 2 itime 450091
1814 acceleration/energy drift too large 5.17258955581520
1815 10.8249572405025 split increased to 2 itime 452354
1817 acceleration/energy drift too large 6.17155120096355
1818 17.5612584281085 split increased to 2 itime 455739
1820 acceleration/energy drift too large 4.97555856384882
1821 10.8756163571003 split increased to 2 itime 455856
1823 acceleration/energy drift too large 9.81698157693734
1824 54.0984981508740 split increased to 2 itime 456054
1826 acceleration/energy drift too large 2.92756035544891
1827 11.9047454280408 split increased to 2 itime 456055
1829 acceleration/energy drift too large 6.71812587682566
1830 20.3870095465312 split increased to 2 itime 458064
1832 acceleration/energy drift too large 3.31250637627925
1833 10.6271393533066 split increased to 2 itime 458740
1835 acceleration/energy drift too large 3.83456281697244
1836 17.2299491750104 split increased to 2 itime 458748
1838 acceleration/energy drift too large 9.32002881073488
1839 30.6291052033207 split increased to 2 itime 459018
1841 acceleration/energy drift too large 11.4376150411343
1842 58.0989945499016 split increased to 2 itime 459119
1844 acceleration/energy drift too large 5.21875602337595
1845 12.9734880434853 split increased to 2 itime 459189
1847 acceleration/energy drift too large 2.58671095366563
1848 10.3744288034681 split increased to 2 itime 459995
1850 Velocities reset to random values, time 91999.80
1851 acceleration/energy drift too large 5.80887098126916
1852 15.1779201770570 split increased to 2 itime 460693
1854 acceleration/energy drift too large 6.93012244730581
1855 19.2207599785220 split increased to 2 itime 464138
1857 acceleration/energy drift too large 3.52244928863298
1858 14.1818363426985 split increased to 2 itime 464978
1860 acceleration/energy drift too large 7.90067619008309
1861 22.9679313149680 split increased to 2 itime 465161
1863 acceleration/energy drift too large 3.98877655178798
1864 10.7314055203689 split increased to 2 itime 465163
1866 acceleration/energy drift too large 7.99277574664488
1867 33.8597434713727 split increased to 2 itime 467110
1869 acceleration/energy drift too large 3.28759314972751
1870 20.3166513959201 split increased to 4 itime 467110
1872 acceleration/energy drift too large 2.83147002296540
1873 17.1112967860577 split increased to 2 itime 468234
1875 Velocities reset to random values, time 93999.80
1876 acceleration/energy drift too large 6.12799161149901
1877 16.2817540422263 split increased to 2 itime 472933
1879 acceleration/energy drift too large 3.71309457667795
1880 10.4316240849017 split increased to 2 itime 473065
1882 acceleration/energy drift too large 5.24285519302931
1883 16.3641749187833 split increased to 2 itime 474839
1885 acceleration/energy drift too large 5.95609183667461
1886 12.2524693159952 split increased to 2 itime 475730
1888 acceleration/energy drift too large 2.17620029731013
1889 12.0321030203820 split increased to 2 itime 477373
1891 acceleration/energy drift too large 3.55238581621939
1892 10.5782306966555 split increased to 2 itime 477480
1894 acceleration/energy drift too large 5.16717635938183
1895 11.9111496167451 split increased to 2 itime 478444
1897 Velocities reset to random values, time 95999.80
1898 acceleration/energy drift too large 3.39405989427430
1899 20.7373834516555 split increased to 2 itime 481693
1901 acceleration/energy drift too large 3.66742479336726
1902 10.7717299981624 split increased to 2 itime 486844
1904 acceleration/energy drift too large 10.2748470232557
1905 50.8668993420202 split increased to 2 itime 487283
1907 Velocities reset to random values, time 97999.80
1908 acceleration/energy drift too large 2.97048002254075
1909 22.7967975465820 split increased to 2 itime 492576
1911 acceleration/energy drift too large 8.25480757431339
1912 35.4437273983083 split increased to 2 itime 493127
1914 acceleration/energy drift too large 4.81055367287405
1915 14.8398315662633 split increased to 2 itime 494191
1917 acceleration/energy drift too large 4.72297582815352
1918 15.8369394411336 split increased to 2 itime 494498
1920 acceleration/energy drift too large 8.10446199524925
1921 31.1178472343974 split increased to 2 itime 497107
1923 acceleration/energy drift too large 0.267636046674551
1924 26.2013300295420 split increased to 2 itime 497108
1926 acceleration/energy drift too large 6.80240558278473
1927 19.5634041066986 split increased to 2 itime 497769
1929 acceleration/energy drift too large 11.0623185988515
1930 45.3833127988240 split increased to 2 itime 499422
1932 Velocities reset to random values, time 99999.80
1933 REMD synchro at 500000
1934 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1936 REMD gather times= 165.031250000000 0.000000000000000E+000
1937 REMD writing rst time= 3.906250000000000E-003
1938 REMD writing traj time= 0.000000000000000E+000
1940 ACC 1 250.00000 0.00000 5
1941 ACC 2 260.00000 0.40000 5
1942 ACC 3 270.00000 0.20000 5
1943 ACC 4 280.00000 0.20000 5
1944 ACC 5 290.00000 0.40000 5
1945 ACC 6 300.00000 0.60000 5
1946 ACC 7 310.00000 0.80000 5
1947 ACC 8 320.00000 0.40000 5
1948 ACC 9 330.00000 0.40000 5
1949 ACC 10 340.00000 0.40000 5
1950 ACC 11 350.00000 0.80000 5
1951 ACC 12 360.00000 1.00000 5
1952 ACC 13 370.00000 0.80000 5
1953 ACC 14 380.00000 0.60000 5
1954 ACC 15 390.00000 1.00000 5
1955 REMD scatter time= 0.000000000000000E+000
1956 REMD exchange time= 3.906250000000000E-003
1957 acceleration/energy drift too large 3.77566641447683
1958 10.7238075148474 split increased to 2 itime 500091
1960 acceleration/energy drift too large 1.81605423239288
1961 12.0670870128893 split increased to 2 itime 502176
1963 acceleration/energy drift too large 6.25484500145608
1964 12.8422748295443 split increased to 2 itime 504594
1966 acceleration/energy drift too large 9.66695152602009
1967 32.7243279335402 split increased to 2 itime 505585
1969 acceleration/energy drift too large 2.73240742849934
1970 15.0084886123738 split increased to 2 itime 505955
1972 acceleration/energy drift too large 7.67899725889505
1973 15.5361523432190 split increased to 2 itime 506874
1975 acceleration/energy drift too large 9.18387690566259
1976 38.2347719377930 split increased to 2 itime 507634
1978 Velocities reset to random values, time 101999.80
1979 acceleration/energy drift too large 6.48238352576090
1980 11.8491601723731 split increased to 2 itime 510396
1982 acceleration/energy drift too large 7.71170690764651
1983 25.5151817583333 split increased to 2 itime 511147
1985 acceleration/energy drift too large 2.85291054789190
1986 10.9258433276666 split increased to 2 itime 511476
1988 acceleration/energy drift too large 2.50824810910345
1989 10.8047902925353 split increased to 2 itime 511512
1991 acceleration/energy drift too large 1.73245132085787
1992 12.4227506203437 split increased to 2 itime 511517
1994 acceleration/energy drift too large 4.32423962453880
1995 12.9962603609304 split increased to 2 itime 511521
1997 acceleration/energy drift too large 5.86745866602790
1998 12.9483551982089 split increased to 2 itime 512500
2000 acceleration/energy drift too large 3.55908775959214
2001 17.7860397930287 split increased to 2 itime 512580
2003 acceleration/energy drift too large 3.84386224883543
2004 12.2154681814165 split increased to 2 itime 513588
2006 acceleration/energy drift too large 4.74674639151494
2007 15.1042521044617 split increased to 2 itime 516325
2009 acceleration/energy drift too large 9.29483728837896
2010 36.4169691840827 split increased to 2 itime 519509
2012 Velocities reset to random values, time 103999.80
2013 acceleration/energy drift too large 1.94614021952267
2014 12.9233332492159 split increased to 2 itime 522358
2016 acceleration/energy drift too large 4.05742519130383
2017 10.5663702048734 split increased to 2 itime 523656
2019 acceleration/energy drift too large 7.05909853984071
2020 21.2796849384083 split increased to 2 itime 523712
2022 acceleration/energy drift too large 7.49638285606095
2023 12.2699024435589 split increased to 2 itime 527691
2025 acceleration/energy drift too large 13.3057779154270
2026 99.8031404983743 split increased to 2 itime 528923
2028 Velocities reset to random values, time 105999.80
2029 acceleration/energy drift too large 7.12573580680934
2030 16.4668084821503 split increased to 2 itime 533280
2032 acceleration/energy drift too large 2.97459302962058
2033 19.0973797061808 split increased to 2 itime 533323
2035 acceleration/energy drift too large 8.93166103554391
2036 35.5212562729418 split increased to 2 itime 535919
2038 acceleration/energy drift too large 6.07686697738167
2039 20.1696957626017 split increased to 2 itime 536503
2041 acceleration/energy drift too large 4.71818885273344
2042 13.1572235188515 split increased to 2 itime 538149
2044 Velocities reset to random values, time 107999.80
2045 acceleration/energy drift too large 3.75630996287576
2046 10.1256079986975 split increased to 2 itime 541791
2048 acceleration/energy drift too large 4.16168183887330
2049 10.4379141782681 split increased to 2 itime 541967
2051 acceleration/energy drift too large 8.36424392096603
2052 25.5264395697965 split increased to 2 itime 544481
2054 acceleration/energy drift too large 2.18214795867128
2055 12.3423977686499 split increased to 2 itime 544606
2057 acceleration/energy drift too large 6.11230313252370
2058 10.2980171113942 split increased to 2 itime 545485
2060 acceleration/energy drift too large 6.09639594585531
2061 13.9433008601488 split increased to 2 itime 548873
2063 Velocities reset to random values, time 109999.80
2064 acceleration/energy drift too large 3.14951643347623
2065 25.6276292725509 split increased to 2 itime 550695
2067 acceleration/energy drift too large 7.02960419714377
2068 18.8561400520681 split increased to 2 itime 551301
2070 acceleration/energy drift too large 7.14228773201681
2071 23.5476630665799 split increased to 2 itime 554665
2073 acceleration/energy drift too large 4.12087956553715
2074 11.9930039024221 split increased to 2 itime 554885
2076 acceleration/energy drift too large 2.88602896099044
2077 16.7821448174739 split increased to 2 itime 555076
2079 acceleration/energy drift too large 7.72305722694089
2080 30.2566704130269 split increased to 2 itime 557319
2082 acceleration/energy drift too large 2.75770327891020
2083 20.5465634536640 split increased to 2 itime 558087
2085 acceleration/energy drift too large 5.81487900439299
2086 34.4371923880224 split increased to 2 itime 559463
2088 Velocities reset to random values, time 111999.80
2089 acceleration/energy drift too large 5.51873690448537
2090 14.1345255831394 split increased to 2 itime 561097
2092 acceleration/energy drift too large 5.93704580702400
2093 15.3490474761184 split increased to 2 itime 561499
2095 acceleration/energy drift too large 4.33718543330957
2096 11.8173651085518 split increased to 2 itime 562819
2098 acceleration/energy drift too large 6.70822833933985
2099 28.6972700964068 split increased to 2 itime 567371
2101 acceleration/energy drift too large 4.10636763316790
2102 11.4374656605769 split increased to 2 itime 567611
2104 acceleration/energy drift too large 6.52020518311591
2105 28.5230633630081 split increased to 2 itime 569038
2107 acceleration/energy drift too large 6.60596293696611
2108 13.4729101347778 split increased to 2 itime 569986
2110 Velocities reset to random values, time 113999.80
2111 acceleration/energy drift too large 6.16650742687397
2112 17.1187976768187 split increased to 2 itime 570791
2114 acceleration/energy drift too large 5.81595819375719
2115 33.6876249207585 split increased to 2 itime 571049
2117 acceleration/energy drift too large 4.92754648839650
2118 10.4009251083591 split increased to 2 itime 572758
2120 acceleration/energy drift too large 5.43010498115899
2121 15.6895950483786 split increased to 2 itime 572943
2123 acceleration/energy drift too large 11.5811899291733
2124 57.6197376622282 split increased to 2 itime 574287
2126 acceleration/energy drift too large 5.01418524016022
2127 30.1414484501716 split increased to 2 itime 574624
2129 acceleration/energy drift too large 7.28341247310506
2130 22.5838890142601 split increased to 2 itime 578373
2132 Velocities reset to random values, time 115999.80
2133 acceleration/energy drift too large 7.63567231135485
2134 23.6315850161817 split increased to 2 itime 581731
2136 acceleration/energy drift too large 7.18450983709880
2137 12.5686844287206 split increased to 2 itime 582504
2139 acceleration/energy drift too large 4.12549209203829
2140 13.4887945902087 split increased to 2 itime 582505
2142 acceleration/energy drift too large 4.04250130132424
2143 18.5450614825182 split increased to 2 itime 582688
2145 acceleration/energy drift too large 4.62052879128259
2146 14.2350229853183 split increased to 2 itime 582931
2148 acceleration/energy drift too large 3.77335811095739
2149 25.1209557916056 split increased to 2 itime 584497
2151 acceleration/energy drift too large 11.0394355863216
2152 50.5091819611701 split increased to 2 itime 585171
2154 acceleration/energy drift too large 4.60178044298010
2155 26.8631717669138 split increased to 2 itime 585322
2157 acceleration/energy drift too large 7.49146255758274
2158 15.4641363122809 split increased to 2 itime 585325
2160 acceleration/energy drift too large 7.79025317004341
2161 11.6300333990511 split increased to 2 itime 585434
2163 acceleration/energy drift too large 6.86559977736178
2164 19.5698570587612 split increased to 2 itime 585629
2166 acceleration/energy drift too large 6.36550204305350
2167 16.2700352761409 split increased to 2 itime 587690
2169 Velocities reset to random values, time 117999.80
2170 acceleration/energy drift too large 8.89135460908539
2171 36.2561371385500 split increased to 2 itime 590720
2173 acceleration/energy drift too large 5.25091769158385
2174 16.2387946362681 split increased to 2 itime 591002
2176 acceleration/energy drift too large 5.88105405491799
2177 11.6996835445240 split increased to 2 itime 593177
2179 acceleration/energy drift too large 4.73574424823329
2180 15.3735837402518 split increased to 2 itime 593252
2182 acceleration/energy drift too large 4.21880362217025
2183 12.5255294845599 split increased to 2 itime 594388
2185 acceleration/energy drift too large 5.56002113442552
2186 16.7093882841972 split increased to 2 itime 597556
2188 acceleration/energy drift too large 10.2462413108095
2189 47.9274431681622 split increased to 2 itime 599675
2191 acceleration/energy drift too large 1.38654148498814
2192 10.6980090434780 split increased to 2 itime 599676
2194 Velocities reset to random values, time 119999.80
2195 REMD synchro at 600000
2196 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
2198 REMD gather times= 198.054687500000 0.000000000000000E+000
2199 REMD writing rst time= 3.906250000000000E-003
2200 REMD writing traj time= 3.906250000000000E-003
2202 ACC 1 250.00000 0.00000 6
2203 ACC 2 260.00000 0.33333 6
2204 ACC 3 270.00000 0.16667 6
2205 ACC 4 280.00000 0.33333 6
2206 ACC 5 290.00000 0.33333 6
2207 ACC 6 300.00000 0.66667 6
2208 ACC 7 310.00000 0.83333 6
2209 ACC 8 320.00000 0.50000 6
2210 ACC 9 330.00000 0.33333 6
2211 ACC 10 340.00000 0.50000 6
2212 ACC 11 350.00000 0.83333 6
2213 ACC 12 360.00000 0.83333 6
2214 ACC 13 370.00000 0.83333 6
2215 ACC 14 380.00000 0.66667 6
2216 ACC 15 390.00000 1.00000 6
2217 REMD scatter time= 0.000000000000000E+000
2218 REMD exchange time= 7.812500000000000E-003
2219 acceleration/energy drift too large 3.96322220162837
2220 10.2323964618884 split increased to 2 itime 600714
2222 acceleration/energy drift too large 4.41859043403412
2223 15.1524076438958 split increased to 2 itime 601087
2225 acceleration/energy drift too large 2.89806266280132
2226 10.7781697349246 split increased to 2 itime 601108
2228 acceleration/energy drift too large 6.56921209787100
2229 13.7628889654595 split increased to 2 itime 602138
2231 acceleration/energy drift too large 5.49701274414760
2232 10.4468185257906 split increased to 2 itime 602914
2234 acceleration/energy drift too large 3.39184834133846
2235 26.4045482290246 split increased to 2 itime 603939
2237 acceleration/energy drift too large 2.42760197305469
2238 11.4142674444805 split increased to 2 itime 606060
2240 acceleration/energy drift too large 5.93869135982654
2241 18.5011608665208 split increased to 2 itime 606419
2243 acceleration/energy drift too large 5.53132423663828
2244 11.7435856725889 split increased to 2 itime 606511
2246 acceleration/energy drift too large 4.95396979584485
2247 13.9327819072926 split increased to 2 itime 607289
2249 acceleration/energy drift too large 12.5428176657499
2250 72.8672961153249 split increased to 2 itime 607592
2252 acceleration/energy drift too large 3.35200624752281
2253 14.8478224861671 split increased to 2 itime 608162
2255 Velocities reset to random values, time 121999.80
2256 acceleration/energy drift too large 7.48986769838658
2257 16.4551025514807 split increased to 2 itime 610874
2259 acceleration/energy drift too large 6.88461640991794
2260 23.6585285081094 split increased to 2 itime 611199
2262 acceleration/energy drift too large 5.27073601075471
2263 12.2999483175582 split increased to 2 itime 611634
2265 acceleration/energy drift too large 2.58201837525089
2266 12.0606766656704 split increased to 2 itime 613253
2268 acceleration/energy drift too large 6.16435660892859
2269 22.9479568507728 split increased to 2 itime 615402
2271 acceleration/energy drift too large 5.12452693717014
2272 10.9198568084051 split increased to 2 itime 619830
2274 Velocities reset to random values, time 123999.80
2275 acceleration/energy drift too large 4.17701526070117
2276 14.2011009034526 split increased to 2 itime 621416
2278 acceleration/energy drift too large 4.10705327937447
2279 11.6784185605288 split increased to 2 itime 624317
2281 acceleration/energy drift too large 5.53915592533735
2282 10.2229035809854 split increased to 2 itime 627998
2284 acceleration/energy drift too large 5.27841308413134
2285 15.3648190246371 split increased to 2 itime 628351
2287 Velocities reset to random values, time 125999.80
2288 acceleration/energy drift too large 7.04387057075298
2289 31.4935616822220 split increased to 2 itime 630885
2291 acceleration/energy drift too large 6.68363755885274
2292 21.5108832759806 split increased to 2 itime 632247
2294 acceleration/energy drift too large 3.05910585791017
2295 19.6885630324212 split increased to 2 itime 632986
2297 acceleration/energy drift too large 5.12769352143174
2298 14.6704192601212 split increased to 2 itime 633355
2300 acceleration/energy drift too large 6.38559801659031
2301 18.4447165032649 split increased to 2 itime 634783
2303 acceleration/energy drift too large 4.37574351736098
2304 12.0104674398144 split increased to 2 itime 635396
2306 acceleration/energy drift too large 2.11617752438243
2307 17.3910185332113 split increased to 2 itime 637640
2309 acceleration/energy drift too large 5.40983127492560
2310 15.6746853752284 split increased to 2 itime 638949
2312 Velocities reset to random values, time 127999.80
2313 acceleration/energy drift too large 5.49396245340874
2314 14.3063641242528 split increased to 2 itime 640367
2316 acceleration/energy drift too large 5.66411582175966
2317 14.6031377507839 split increased to 2 itime 640450
2319 acceleration/energy drift too large 5.08536826004552
2320 17.2452475813872 split increased to 2 itime 641566
2322 acceleration/energy drift too large 7.20031333576747
2323 34.1117511703152 split increased to 2 itime 641653
2325 acceleration/energy drift too large 5.74880549150841
2326 13.0217279265530 split increased to 2 itime 643114
2328 acceleration/energy drift too large 3.91400544841935
2329 11.3259441101517 split increased to 2 itime 643266
2331 acceleration/energy drift too large 3.81420734202607
2332 12.3486147360315 split increased to 2 itime 644221
2334 acceleration/energy drift too large 2.40597025155458
2335 11.5286680770710 split increased to 2 itime 644266
2337 acceleration/energy drift too large 2.07915660806829
2338 10.3964138092613 split increased to 2 itime 644299
2340 acceleration/energy drift too large 8.07545626877385
2341 23.3261073414046 split increased to 2 itime 644549
2343 acceleration/energy drift too large 3.96951190069606
2344 11.1721589662295 split increased to 2 itime 644876
2346 acceleration/energy drift too large 2.27618065306530
2347 13.5277417394543 split increased to 2 itime 647557
2349 acceleration/energy drift too large 2.03108006115075
2350 11.0270520598066 split increased to 2 itime 648245
2352 acceleration/energy drift too large 2.51970474898790
2353 11.3698345019869 split increased to 2 itime 648870
2355 Velocities reset to random values, time 129999.80
2356 acceleration/energy drift too large 7.93224033008258
2357 17.7422576063067 split increased to 2 itime 650749
2359 acceleration/energy drift too large 12.6073309438544
2360 69.1533553109166 split increased to 2 itime 653042
2362 acceleration/energy drift too large 4.82346225964454
2363 14.4247637772301 split increased to 2 itime 653871
2365 acceleration/energy drift too large 1.79591733472523
2366 12.3630274211351 split increased to 2 itime 655548
2368 acceleration/energy drift too large 7.27276382658144
2369 12.2079923687059 split increased to 2 itime 656249
2371 acceleration/energy drift too large 5.08715213587214
2372 10.1959923107608 split increased to 2 itime 657469
2374 acceleration/energy drift too large 6.48878716548795
2375 27.1862431371945 split increased to 2 itime 658486
2377 Velocities reset to random values, time 131999.80
2378 acceleration/energy drift too large 4.15031137518696
2379 13.0864969275069 split increased to 2 itime 661108
2381 acceleration/energy drift too large 5.16148166833159
2382 29.5406575564247 split increased to 2 itime 664018
2384 acceleration/energy drift too large 5.44028123271007
2385 24.7765700588194 split increased to 2 itime 664077
2387 acceleration/energy drift too large 5.57629614651598
2388 30.1697881101307 split increased to 2 itime 664082
2390 acceleration/energy drift too large 4.93049471074031
2391 11.0178070375240 split increased to 2 itime 666076
2393 acceleration/energy drift too large 4.17827038239580
2394 21.9175403211334 split increased to 2 itime 668336
2396 acceleration/energy drift too large 5.24749251383454
2397 23.0621876676699 split increased to 2 itime 668706
2399 Velocities reset to random values, time 133999.80
2400 acceleration/energy drift too large 1.99633844199228
2401 11.7731203328951 split increased to 2 itime 673267
2403 acceleration/energy drift too large 6.47386027223006
2404 29.5228951267211 split increased to 2 itime 674876
2406 acceleration/energy drift too large 5.02680929056851
2407 19.6097944057903 split increased to 2 itime 675558
2409 acceleration/energy drift too large 2.71127779134750
2410 19.5890821969147 split increased to 2 itime 675666
2412 acceleration/energy drift too large 5.18759708744289
2413 29.7754032102188 split increased to 2 itime 679740
2415 Velocities reset to random values, time 135999.80
2416 acceleration/energy drift too large 7.18085605914221
2417 24.0140549147132 split increased to 2 itime 685673
2419 acceleration/energy drift too large 4.48165228069812
2420 13.2253146062332 split increased to 2 itime 685905
2422 acceleration/energy drift too large 4.26565775153321
2423 11.6153940139052 split increased to 2 itime 686911
2425 acceleration/energy drift too large 4.16527148984205
2426 14.4860480753405 split increased to 2 itime 688384
2428 acceleration/energy drift too large 1.86737594447589
2429 12.1998275331344 split increased to 2 itime 689491
2431 Velocities reset to random values, time 137999.80
2432 acceleration/energy drift too large 2.31972435113388
2433 11.3807543132671 split increased to 2 itime 690128
2435 acceleration/energy drift too large 4.33963678375370
2436 12.5388320508221 split increased to 2 itime 690224
2438 acceleration/energy drift too large 3.29283370213296
2439 10.5796872561529 split increased to 2 itime 690310
2441 acceleration/energy drift too large 1.83517226577567
2442 12.9851417079435 split increased to 2 itime 692569
2444 acceleration/energy drift too large 7.76957335767838
2445 18.3605994109289 split increased to 2 itime 693160
2447 acceleration/energy drift too large 10.9508002335935
2448 54.9375894516725 split increased to 2 itime 695166
2450 acceleration/energy drift too large 5.06162243853592
2451 13.8367969455546 split increased to 2 itime 695297
2453 acceleration/energy drift too large 7.52528335025527
2454 31.5418160787363 split increased to 2 itime 697020
2456 acceleration/energy drift too large 6.58954812649605
2457 21.7087305554357 split increased to 2 itime 697346
2459 acceleration/energy drift too large 6.78330687522669
2460 17.6893757554306 split increased to 2 itime 697834
2462 acceleration/energy drift too large 2.20584170919939
2463 12.1313297525475 split increased to 2 itime 698905
2465 acceleration/energy drift too large 7.19232714365963
2466 17.7837094401803 split increased to 2 itime 699766
2468 Velocities reset to random values, time 139999.80
2469 REMD synchro at 700000
2470 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
2472 REMD gather times= 231.023437500000 0.000000000000000E+000
2473 REMD writing rst time= 0.000000000000000E+000
2474 REMD writing traj time= 3.906250000000000E-003
2476 ACC 1 250.00000 0.14286 7
2477 ACC 2 260.00000 0.28571 7
2478 ACC 3 270.00000 0.28571 7
2479 ACC 4 280.00000 0.28571 7
2480 ACC 5 290.00000 0.42857 7
2481 ACC 6 300.00000 0.57143 7
2482 ACC 7 310.00000 0.85714 7
2483 ACC 8 320.00000 0.57143 7
2484 ACC 9 330.00000 0.28571 7
2485 ACC 10 340.00000 0.57143 7
2486 ACC 11 350.00000 0.85714 7
2487 ACC 12 360.00000 0.85714 7
2488 ACC 13 370.00000 0.85714 7
2489 ACC 14 380.00000 0.57143 7
2490 ACC 15 390.00000 1.00000 7
2491 REMD scatter time= 0.000000000000000E+000
2492 REMD exchange time= 3.906250000000000E-003
2493 acceleration/energy drift too large 5.47448786399594
2494 16.0814321263626 split increased to 2 itime 700099
2496 acceleration/energy drift too large 5.65506469320138
2497 22.6457247798797 split increased to 2 itime 700670
2499 acceleration/energy drift too large 5.67727396548983
2500 26.6945267723305 split increased to 2 itime 701310
2502 acceleration/energy drift too large 6.39425924843960
2503 17.0048855494824 split increased to 2 itime 701494
2505 acceleration/energy drift too large 2.00170443599690
2506 10.2940992813783 split increased to 2 itime 701833
2508 acceleration/energy drift too large 4.48538821204426
2509 15.6564039237042 split increased to 2 itime 701874
2511 acceleration/energy drift too large 5.71976367706072
2512 11.5217064248616 split increased to 2 itime 701891
2514 acceleration/energy drift too large 2.78598654757093
2515 11.2649120260678 split increased to 2 itime 701903
2517 acceleration/energy drift too large 3.59140017063497
2518 12.3901273992049 split increased to 2 itime 701907
2520 acceleration/energy drift too large 4.95323439029755
2521 15.1430577203668 split increased to 2 itime 701908
2523 acceleration/energy drift too large 3.58515665153786
2524 10.1888040988160 split increased to 2 itime 701912
2526 acceleration/energy drift too large 2.84281113928769
2527 11.2634365372436 split increased to 2 itime 701953
2529 acceleration/energy drift too large 2.31171531562627
2530 12.5837494980493 split increased to 2 itime 702204
2532 acceleration/energy drift too large 8.74589727583190
2533 35.0281681555361 split increased to 2 itime 702515
2535 acceleration/energy drift too large 7.74613030482960
2536 34.9937258242727 split increased to 2 itime 703153
2538 acceleration/energy drift too large 11.7485399711371
2539 60.5307941687862 split increased to 2 itime 703940
2541 acceleration/energy drift too large 3.98464751525648
2542 28.5361772254945 split increased to 2 itime 705097
2544 acceleration/energy drift too large 4.48467844593258
2545 16.8692014580580 split increased to 2 itime 705263
2547 Velocities reset to random values, time 141999.80
2548 acceleration/energy drift too large 7.92213705851886
2549 15.9412966769959 split increased to 2 itime 711397
2551 acceleration/energy drift too large 5.79376934349663
2552 15.1847191480141 split increased to 2 itime 712445
2554 acceleration/energy drift too large 4.66473280099138
2555 27.6294525234945 split increased to 2 itime 713126
2557 acceleration/energy drift too large 6.57007773765539
2558 21.0901029738126 split increased to 2 itime 716043
2560 acceleration/energy drift too large 5.66210950052828
2561 12.0089922988501 split increased to 2 itime 717938
2563 Velocities reset to random values, time 143999.80
2564 acceleration/energy drift too large 5.25067115972399
2565 18.6527778223385 split increased to 2 itime 721848
2567 acceleration/energy drift too large 4.41990956217366
2568 16.7297609500654 split increased to 2 itime 722427
2570 acceleration/energy drift too large 5.33583589091001
2571 19.1431228945107 split increased to 2 itime 723321
2573 acceleration/energy drift too large 5.74695405187337
2574 12.3388322551327 split increased to 2 itime 724051
2576 acceleration/energy drift too large 5.83173756549574
2577 19.4848795469663 split increased to 2 itime 724373
2579 acceleration/energy drift too large 5.91968311084838
2580 11.0704786580737 split increased to 2 itime 724376
2582 acceleration/energy drift too large 1.48449627747492
2583 16.9368651728721 split increased to 2 itime 724377
2585 acceleration/energy drift too large 4.79249016755956
2586 16.2095868839404 split increased to 2 itime 725672
2588 acceleration/energy drift too large 4.35679320953408
2589 10.3216027027103 split increased to 2 itime 725831
2591 acceleration/energy drift too large 2.98969126555545
2592 21.4560765338258 split increased to 2 itime 727866
2594 acceleration/energy drift too large 4.55490198716749
2595 13.7727785544750 split increased to 2 itime 728488
2597 acceleration/energy drift too large 2.07964060785296
2598 11.6563807461553 split increased to 2 itime 728641
2600 acceleration/energy drift too large 2.68861977000979
2601 19.7001706882952 split increased to 2 itime 728758
2603 acceleration/energy drift too large 3.92465638370386
2604 18.0298006180256 split increased to 2 itime 729671
2606 Velocities reset to random values, time 145999.80
2607 acceleration/energy drift too large 4.44089774845805
2608 11.8617062557767 split increased to 2 itime 730968
2610 acceleration/energy drift too large 8.66557607782664
2611 37.0646597396451 split increased to 2 itime 733370
2613 acceleration/energy drift too large 5.28545249639639
2614 11.5306628560378 split increased to 2 itime 734034
2616 acceleration/energy drift too large 7.26769317960345
2617 21.0562839731303 split increased to 2 itime 735911
2619 acceleration/energy drift too large 6.14055426519057
2620 12.9359189894445 split increased to 2 itime 736869
2622 acceleration/energy drift too large 4.94347675791034
2623 15.3914904179479 split increased to 2 itime 738618
2625 acceleration/energy drift too large 6.23916405173494
2626 22.1342854402178 split increased to 2 itime 739573
2628 Velocities reset to random values, time 147999.80
2629 acceleration/energy drift too large 9.81124800674843
2630 41.7171228614187 split increased to 2 itime 743123
2632 acceleration/energy drift too large 3.90965427933629
2633 11.5852452261806 split increased to 2 itime 744046
2635 acceleration/energy drift too large 2.15287481031975
2636 11.0455437361992 split increased to 2 itime 744502
2638 acceleration/energy drift too large 11.7198538232527
2639 62.3005470307827 split increased to 2 itime 745076
2641 acceleration/energy drift too large 4.04451893721570
2642 14.8840790838459 split increased to 2 itime 747223
2644 acceleration/energy drift too large 6.69328934748948
2645 18.0681338052005 split increased to 2 itime 748936
2647 Velocities reset to random values, time 149999.80
2648 acceleration/energy drift too large 5.72665226388256
2649 23.0820391760559 split increased to 2 itime 750093
2651 acceleration/energy drift too large 8.66294714065578
2652 34.0576880632827 split increased to 2 itime 750358
2654 acceleration/energy drift too large 1.98259072980531
2655 10.1419936294685 split increased to 2 itime 752483
2657 acceleration/energy drift too large 5.46308357335595
2658 13.7019720709387 split increased to 2 itime 752960
2660 acceleration/energy drift too large 6.41320481010107
2661 25.2534833150609 split increased to 2 itime 758823
2663 acceleration/energy drift too large 7.79557515238690
2664 17.5904411315425 split increased to 2 itime 758863
2666 acceleration/energy drift too large 5.84769131371794
2667 10.8634552419694 split increased to 2 itime 758952
2669 acceleration/energy drift too large 3.94472425635920
2670 10.4011755976626 split increased to 2 itime 759251
2672 Velocities reset to random values, time 151999.80
2673 acceleration/energy drift too large 4.26161543296282
2674 10.3240775023182 split increased to 2 itime 764223
2676 acceleration/energy drift too large 5.42060149807675
2677 30.3274473655174 split increased to 2 itime 764862
2679 acceleration/energy drift too large 3.90666790878864
2680 10.6838065309903 split increased to 2 itime 764910
2682 acceleration/energy drift too large 5.72714213429064
2683 26.7704383914941 split increased to 2 itime 765419
2685 acceleration/energy drift too large 4.26545540107464
2686 13.2486676087628 split increased to 2 itime 768439
2688 acceleration/energy drift too large 5.36282557354466
2689 15.5673086771597 split increased to 2 itime 768964
2691 acceleration/energy drift too large 6.17663238723834
2692 30.6427002908346 split increased to 2 itime 769271
2694 acceleration/energy drift too large 9.71230506903307
2695 41.4505087031495 split increased to 2 itime 769398
2697 acceleration/energy drift too large 8.83971871468189
2698 25.9729073655119 split increased to 2 itime 769416
2700 acceleration/energy drift too large 4.67587027693984
2701 13.1815496581720 split increased to 2 itime 769804
2703 Velocities reset to random values, time 153999.80
2704 acceleration/energy drift too large 2.93869723237927
2705 20.3869529098574 split increased to 2 itime 770649
2707 acceleration/energy drift too large 3.45100585290910
2708 14.6994978178362 split increased to 2 itime 771159
2710 acceleration/energy drift too large 5.41305444534499
2711 11.9463377590223 split increased to 2 itime 773194
2713 acceleration/energy drift too large 2.21566093752249
2714 10.3322205482370 split increased to 2 itime 773337
2716 acceleration/energy drift too large 8.44252853303192
2717 21.7141046765125 split increased to 2 itime 773991
2719 acceleration/energy drift too large 4.71336369540746
2720 12.4341213248099 split increased to 2 itime 774637
2722 acceleration/energy drift too large 6.18727814603421
2723 16.7645617593299 split increased to 2 itime 776330
2725 acceleration/energy drift too large 2.27904636501192
2726 10.6961990358938 split increased to 4 itime 776330
2728 acceleration/energy drift too large 2.50456007561099
2729 11.1806767994931 split increased to 2 itime 777553
2731 acceleration/energy drift too large 4.70360253245457
2732 14.2608028773883 split increased to 2 itime 777986
2734 acceleration/energy drift too large 6.01283452132286
2735 14.9454379960258 split increased to 2 itime 779791
2737 Velocities reset to random values, time 155999.80
2738 acceleration/energy drift too large 2.10273356257461
2739 10.2081232355262 split increased to 2 itime 780287
2741 acceleration/energy drift too large 2.56658434251135
2742 17.0189388217763 split increased to 2 itime 780460
2744 acceleration/energy drift too large 2.98878201285777
2745 18.2246038541938 split increased to 2 itime 782272
2747 acceleration/energy drift too large 7.58951264571760
2748 11.2409749120134 split increased to 2 itime 784213
2750 acceleration/energy drift too large 9.14640845397853
2751 37.7725798472462 split increased to 2 itime 786039
2753 Velocities reset to random values, time 157999.80
2754 acceleration/energy drift too large 5.39539268687014
2755 10.2989045686283 split increased to 2 itime 791426
2757 acceleration/energy drift too large 4.49565803929829
2758 10.5511352643648 split increased to 2 itime 792506
2760 acceleration/energy drift too large 2.81434272847603
2761 15.3854891989203 split increased to 2 itime 792604
2763 acceleration/energy drift too large 2.94216014277568
2764 18.3404320468981 split increased to 2 itime 798412
2766 acceleration/energy drift too large 5.64795855293663
2767 25.1962527061295 split increased to 2 itime 799527
2769 Velocities reset to random values, time 159999.80
2770 REMD synchro at 800000
2771 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
2773 REMD gather times= 265.816406250000 0.000000000000000E+000
2774 REMD writing rst time= 3.906250000000000E-003
2775 REMD writing traj time= 0.000000000000000E+000
2777 ACC 1 250.00000 0.25000 8
2778 ACC 2 260.00000 0.25000 8
2779 ACC 3 270.00000 0.25000 8
2780 ACC 4 280.00000 0.37500 8
2781 ACC 5 290.00000 0.37500 8
2782 ACC 6 300.00000 0.62500 8
2783 ACC 7 310.00000 0.75000 8
2784 ACC 8 320.00000 0.50000 8
2785 ACC 9 330.00000 0.37500 8
2786 ACC 10 340.00000 0.62500 8
2787 ACC 11 350.00000 0.75000 8
2788 ACC 12 360.00000 0.75000 8
2789 ACC 13 370.00000 0.87500 8
2790 ACC 14 380.00000 0.62500 8
2791 ACC 15 390.00000 1.00000 8
2792 REMD scatter time= 0.000000000000000E+000
2793 REMD exchange time= 3.906250000000000E-003
2794 acceleration/energy drift too large 5.69184022659095
2795 18.1280788398406 split increased to 2 itime 801759
2797 acceleration/energy drift too large 2.47663437551951
2798 15.9730202066525 split increased to 2 itime 802462
2800 acceleration/energy drift too large 4.64495268520800
2801 17.4308872191671 split increased to 2 itime 803735
2803 acceleration/energy drift too large 3.31684780375985
2804 18.6879210932804 split increased to 2 itime 804402
2806 acceleration/energy drift too large 5.36922286923187
2807 21.9532937348521 split increased to 2 itime 804660
2809 acceleration/energy drift too large 6.37825114896446
2810 14.4491818413710 split increased to 2 itime 806590
2812 acceleration/energy drift too large 4.98119093288604
2813 11.4007966765606 split increased to 2 itime 808191
2815 acceleration/energy drift too large 9.18021482829698
2816 42.0871825364108 split increased to 2 itime 808829
2818 acceleration/energy drift too large 5.74378967193748
2819 11.8684945271402 split increased to 2 itime 809174
2821 acceleration/energy drift too large 7.00466679942705
2822 19.5318128570421 split increased to 2 itime 809470
2824 Velocities reset to random values, time 161999.80
2825 acceleration/energy drift too large 2.77593587926664
2826 13.3494036855375 split increased to 2 itime 813319
2828 acceleration/energy drift too large 3.11328474800247
2829 21.7262258784563 split increased to 2 itime 813356
2831 acceleration/energy drift too large 2.57694577633394
2832 11.4204989083551 split increased to 2 itime 813360
2834 acceleration/energy drift too large 12.1364311482590
2835 51.2784880555406 split increased to 2 itime 813605
2837 acceleration/energy drift too large 7.12272239687025
2838 12.9161851105933 split increased to 2 itime 814118
2840 acceleration/energy drift too large 3.60834820891743
2841 10.7802410161634 split increased to 2 itime 815123
2843 acceleration/energy drift too large 7.02335379907620
2844 17.4651182685528 split increased to 2 itime 816286
2846 acceleration/energy drift too large 6.12054129750139
2847 16.0343062222713 split increased to 2 itime 817933
2849 acceleration/energy drift too large 7.17836800952848
2850 19.1722670107335 split increased to 2 itime 818820
2852 acceleration/energy drift too large 3.14246641736954
2853 21.8242019947103 split increased to 2 itime 819874
2855 Velocities reset to random values, time 163999.80
2856 acceleration/energy drift too large 2.16346670520375
2857 11.8892441673650 split increased to 2 itime 820585
2859 acceleration/energy drift too large 3.73661148415550
2860 12.1494505880900 split increased to 2 itime 822409
2862 acceleration/energy drift too large 5.44775386212662
2863 12.2232342894893 split increased to 2 itime 829578
2865 Velocities reset to random values, time 165999.80
2866 acceleration/energy drift too large 5.67367285137345
2867 20.5568770474535 split increased to 2 itime 830374
2869 acceleration/energy drift too large 4.51949677762530
2870 21.1283251782690 split increased to 2 itime 831529
2872 acceleration/energy drift too large 11.1377430754238
2873 56.6130897268729 split increased to 2 itime 832140
2875 acceleration/energy drift too large 6.13628494692663
2876 19.8917363160433 split increased to 2 itime 833270
2878 acceleration/energy drift too large 2.70129240808395
2879 18.1934208995214 split increased to 2 itime 834029
2881 acceleration/energy drift too large 20.4983321101833
2882 141.933726209782 split increased to 2 itime 834354
2884 acceleration/energy drift too large 2.92534341216855
2885 12.4061421769750 split increased to 4 itime 834354
2887 acceleration/energy drift too large 3.42933184399123
2888 10.5778107537472 split increased to 2 itime 834676
2890 acceleration/energy drift too large 11.5382490567512
2891 67.2381839984131 split increased to 2 itime 834867
2893 acceleration/energy drift too large 2.13017916159000
2894 10.0590881328853 split increased to 4 itime 834867
2896 acceleration/energy drift too large 6.77442035953581
2897 22.2520985807958 split increased to 2 itime 835023
2899 acceleration/energy drift too large 6.10472729129359
2900 18.9579373048869 split increased to 2 itime 835304
2902 acceleration/energy drift too large 3.59944010611146
2903 12.5511990191480 split increased to 2 itime 835535
2905 acceleration/energy drift too large 3.71671638087789
2906 15.1193490932687 split increased to 2 itime 836190
2908 acceleration/energy drift too large 6.55799735346748
2909 14.4341344240815 split increased to 2 itime 836703
2911 acceleration/energy drift too large 7.37759763767898
2912 15.1466310800042 split increased to 2 itime 836955
2914 acceleration/energy drift too large 10.2845652929581
2915 59.7222684264935 split increased to 2 itime 838442
2917 acceleration/energy drift too large 7.62617652490755
2918 21.2560683382069 split increased to 2 itime 838574
2920 acceleration/energy drift too large 4.10001251782929
2921 12.8615377889816 split increased to 2 itime 839088
2923 Velocities reset to random values, time 167999.80
2924 acceleration/energy drift too large 4.24112442100231
2925 12.6374553292456 split increased to 2 itime 844561
2927 acceleration/energy drift too large 3.93799286257976
2928 19.8886721813916 split increased to 2 itime 845685
2930 acceleration/energy drift too large 2.31945667505882
2931 15.5587000295129 split increased to 2 itime 847050
2933 acceleration/energy drift too large 4.88169163942168
2934 11.5358880255945 split increased to 2 itime 847216
2936 acceleration/energy drift too large 3.52358276704927
2937 16.9686750137679 split increased to 2 itime 847217
2939 acceleration/energy drift too large 1.42764555010007
2940 10.9926494209312 split increased to 2 itime 847223
2942 acceleration/energy drift too large 3.51109305242172
2943 11.8099663899081 split increased to 2 itime 847461
2945 acceleration/energy drift too large 5.77892541914608
2946 12.7975231500319 split increased to 2 itime 848154
2948 acceleration/energy drift too large 3.09843795429636
2949 13.7478467475547 split increased to 2 itime 848165
2951 acceleration/energy drift too large 4.43237670476176
2952 19.9750104407127 split increased to 2 itime 848230
2954 acceleration/energy drift too large 13.7148042146841
2955 70.7941393867578 split increased to 2 itime 848491
2957 Velocities reset to random values, time 169999.80
2958 acceleration/energy drift too large 7.61676421297572
2959 21.4259325254340 split increased to 2 itime 850260
2961 acceleration/energy drift too large 1.25346456330917
2962 10.3457858717038 split increased to 2 itime 850261
2964 acceleration/energy drift too large 1.74665638515017
2965 10.0482023647463 split increased to 2 itime 850470
2967 acceleration/energy drift too large 1.70728092273426
2968 10.9568563307795 split increased to 2 itime 851185
2970 acceleration/energy drift too large 23.1852183384183
2971 176.963727538405 split increased to 2 itime 851300
2973 acceleration/energy drift too large 5.83472572879691
2974 44.9471860778641 split increased to 4 itime 851300
2976 acceleration/energy drift too large 2.22588804191595
2977 10.0742773097540 split increased to 2 itime 852465
2979 acceleration/energy drift too large 4.13914778293874
2980 11.3651680708259 split increased to 2 itime 853616
2982 acceleration/energy drift too large 2.70993643702732
2983 10.0081245656962 split increased to 2 itime 853623
2985 acceleration/energy drift too large 2.40723452119426
2986 10.7955911606517 split increased to 2 itime 853648
2988 acceleration/energy drift too large 3.58259873352019
2989 10.2638629899012 split increased to 2 itime 853652
2991 acceleration/energy drift too large 1.73599459549526
2992 11.0573504480056 split increased to 2 itime 853656
2994 acceleration/energy drift too large 3.45764380535926
2995 16.8964129071071 split increased to 2 itime 853657
2997 acceleration/energy drift too large 6.87824727924225
2998 25.8022775788538 split increased to 2 itime 853739
3000 acceleration/energy drift too large 6.43033353188756
3001 14.5649848290852 split increased to 2 itime 853947
3003 acceleration/energy drift too large 4.53570505648495
3004 11.3665608311547 split increased to 2 itime 854696
3006 acceleration/energy drift too large 7.30444034511156
3007 13.4876067717069 split increased to 2 itime 854844
3009 acceleration/energy drift too large 2.05742891643888
3010 15.3086194851741 split increased to 2 itime 854845
3012 acceleration/energy drift too large 5.77077988432234
3013 10.8974940192393 split increased to 2 itime 856594
3015 acceleration/energy drift too large 7.44919000350047
3016 23.7195158818458 split increased to 2 itime 857366
3018 acceleration/energy drift too large 9.63640978450148
3019 34.5381116486810 split increased to 2 itime 857682
3021 acceleration/energy drift too large 8.34775496729379
3022 27.6122498528047 split increased to 2 itime 857751
3024 acceleration/energy drift too large 5.00186915474457
3025 13.0090747190353 split increased to 2 itime 859281
3027 acceleration/energy drift too large 14.8450733701072
3028 75.6464389573518 split increased to 2 itime 859625
3030 acceleration/energy drift too large 3.09785458102877
3031 13.0526652410475 split increased to 4 itime 859625
3033 Velocities reset to random values, time 171999.80
3034 acceleration/energy drift too large 7.41609016096907
3035 16.1050878059863 split increased to 2 itime 860022
3037 acceleration/energy drift too large 2.07651375960769
3038 10.5726606871485 split increased to 2 itime 860332
3040 acceleration/energy drift too large 5.66007319700235
3041 10.4105021818082 split increased to 2 itime 860651
3043 acceleration/energy drift too large 1.46846363652615
3044 10.9867888832103 split increased to 2 itime 863133
3046 acceleration/energy drift too large 7.76385210438962
3047 14.3630035042602 split increased to 2 itime 863363
3049 acceleration/energy drift too large 3.39053408494881
3050 14.3143686945423 split increased to 2 itime 863372
3052 acceleration/energy drift too large 2.17731615305919
3053 10.3774169559808 split increased to 2 itime 864248
3055 acceleration/energy drift too large 7.25677976608566
3056 13.7519799734021 split increased to 2 itime 865143
3058 acceleration/energy drift too large 4.24892525517722
3059 10.0950234098636 split increased to 2 itime 865614
3061 acceleration/energy drift too large 6.97936068887209
3062 16.1383161993253 split increased to 2 itime 866791
3064 acceleration/energy drift too large 3.41863373899590
3065 19.5395588049961 split increased to 2 itime 867806
3067 acceleration/energy drift too large 5.23617498550461
3068 15.1326931206492 split increased to 2 itime 869259
3070 Velocities reset to random values, time 173999.80
3071 acceleration/energy drift too large 1.64817884713869
3072 10.6718762542544 split increased to 2 itime 871728
3074 acceleration/energy drift too large 2.64991039509377
3075 17.2711364361803 split increased to 2 itime 872793
3077 acceleration/energy drift too large 1.60885451060608
3078 10.5819203194047 split increased to 2 itime 873183
3080 acceleration/energy drift too large 7.13786809547889
3081 20.5851851889687 split increased to 2 itime 874636
3083 acceleration/energy drift too large 8.74590638146913
3084 45.8501577713050 split increased to 2 itime 874890
3086 acceleration/energy drift too large 5.72391699352570
3087 13.1322679531432 split increased to 2 itime 875229
3089 acceleration/energy drift too large 5.23245853845938
3090 11.8474157976269 split increased to 2 itime 875550
3092 acceleration/energy drift too large 3.90872771482160
3093 14.6336002512943 split increased to 2 itime 875955
3095 acceleration/energy drift too large 10.5948759859610
3096 72.7415040140564 split increased to 2 itime 876367
3098 acceleration/energy drift too large 2.50743896692760
3099 17.5511352358369 split increased to 4 itime 876367
3101 acceleration/energy drift too large 5.45310574325695
3102 16.3733096766231 split increased to 2 itime 877410
3104 acceleration/energy drift too large 4.37473321542774
3105 13.8348820175006 split increased to 2 itime 877651
3107 acceleration/energy drift too large 10.7244023380286
3108 50.9336788235978 split increased to 2 itime 878249
3110 acceleration/energy drift too large 5.18028800254101
3111 12.8146896720739 split increased to 2 itime 878316
3113 acceleration/energy drift too large 7.28666163229163
3114 36.9673364947130 split increased to 2 itime 878936
3116 acceleration/energy drift too large 7.15155495113731
3117 22.2206746839901 split increased to 2 itime 879719
3119 Velocities reset to random values, time 175999.80
3120 acceleration/energy drift too large 3.04155929576440
3121 15.4115702151892 split increased to 2 itime 880278
3123 acceleration/energy drift too large 3.16678999519365
3124 11.5718368283976 split increased to 2 itime 881270
3126 acceleration/energy drift too large 10.4156698878578
3127 36.7099774172981 split increased to 2 itime 882035
3129 acceleration/energy drift too large 5.65693232174793
3130 16.0428206416266 split increased to 2 itime 882036
3132 acceleration/energy drift too large 6.83831314791312
3133 17.8957234064306 split increased to 2 itime 882067
3135 acceleration/energy drift too large 8.59895810607212
3136 32.0850562122842 split increased to 2 itime 882420
3138 acceleration/energy drift too large 4.99202882972358
3139 16.0263553552008 split increased to 2 itime 882855
3141 acceleration/energy drift too large 5.88678025580808
3142 15.3089865371650 split increased to 2 itime 883118
3144 acceleration/energy drift too large 1.47859703867085
3145 10.0326091492983 split increased to 2 itime 883139
3147 acceleration/energy drift too large 4.52501924176382
3148 10.7129878632890 split increased to 2 itime 883322
3150 acceleration/energy drift too large 5.48010430901215
3151 33.6195967244205 split increased to 2 itime 884599
3153 acceleration/energy drift too large 6.99470321115315
3154 16.6770373791266 split increased to 2 itime 884832
3156 acceleration/energy drift too large 4.68005540740358
3157 24.8459125306157 split increased to 2 itime 885142
3159 acceleration/energy drift too large 7.25869158305505
3160 29.0120929239644 split increased to 2 itime 885207
3162 acceleration/energy drift too large 1.51422973819358
3163 10.2532439784850 split increased to 2 itime 885950
3165 acceleration/energy drift too large 6.12418522022765
3166 12.9651893813281 split increased to 2 itime 886965
3168 acceleration/energy drift too large 9.04493472932401
3169 67.2062976139063 split increased to 2 itime 888944
3171 Velocities reset to random values, time 177999.80
3172 acceleration/energy drift too large 5.44279128763719
3173 16.1977237804722 split increased to 2 itime 890914
3175 acceleration/energy drift too large 2.98599176791019
3176 11.3821778983402 split increased to 2 itime 891213
3178 acceleration/energy drift too large 3.81286671581420
3179 11.3874238264290 split increased to 2 itime 891375
3181 acceleration/energy drift too large 2.28323005572603
3182 10.4329197728991 split increased to 2 itime 891376
3184 acceleration/energy drift too large 1.46143319934128
3185 10.0810753331585 split increased to 2 itime 891412
3187 acceleration/energy drift too large 5.90860871096849
3188 10.7028202187818 split increased to 2 itime 892340
3190 acceleration/energy drift too large 6.23725888954031
3191 10.9737767380300 split increased to 2 itime 892750
3193 acceleration/energy drift too large 6.04263429752423
3194 11.4192604564588 split increased to 2 itime 893516
3196 acceleration/energy drift too large 1.36363151639066
3197 14.9549676243359 split increased to 2 itime 893517
3199 acceleration/energy drift too large 5.80354298981718
3200 23.3144240077405 split increased to 2 itime 893891
3202 acceleration/energy drift too large 5.53705885327489
3203 13.1404589373159 split increased to 2 itime 894303
3205 acceleration/energy drift too large 5.57505344970647
3206 35.0291608743835 split increased to 2 itime 894439
3208 acceleration/energy drift too large 4.73560323769449
3209 10.2343307646691 split increased to 2 itime 894518
3211 acceleration/energy drift too large 2.34188372422203
3212 10.1090542080905 split increased to 2 itime 894521
3214 acceleration/energy drift too large 2.33312511256594
3215 14.3259697837337 split increased to 2 itime 895362
3217 acceleration/energy drift too large 4.20299671115865
3218 12.4012410490702 split increased to 2 itime 896398
3220 acceleration/energy drift too large 8.18465640607453
3221 21.9271982563789 split increased to 2 itime 897851
3223 acceleration/energy drift too large 3.32741619794941
3224 10.7680615037247 split increased to 2 itime 897927
3226 acceleration/energy drift too large 3.40967899146859
3227 13.8536590808121 split increased to 2 itime 897942
3229 acceleration/energy drift too large 5.03182055004415
3230 18.5305579767087 split increased to 2 itime 897952
3232 acceleration/energy drift too large 1.12732609478702
3233 10.7766841754608 split increased to 2 itime 897953
3235 acceleration/energy drift too large 7.84260083417092
3236 20.1209981965304 split increased to 2 itime 898205
3238 acceleration/energy drift too large 6.21848528036386
3239 12.2787210214647 split increased to 2 itime 898539
3241 acceleration/energy drift too large 2.98359369610689
3242 18.5638003096556 split increased to 2 itime 898540
3244 acceleration/energy drift too large 3.43442930017535
3245 18.8735192206141 split increased to 2 itime 898880
3247 acceleration/energy drift too large 5.74268209119594
3248 11.9353856039829 split increased to 2 itime 899039
3250 acceleration/energy drift too large 3.90910844791614
3251 11.3188741676049 split increased to 2 itime 899048
3253 acceleration/energy drift too large 5.31330945388802
3254 11.5642423734856 split increased to 2 itime 899110
3256 acceleration/energy drift too large 3.24956281672921
3257 10.5742889055526 split increased to 2 itime 899205
3259 Velocities reset to random values, time 179999.80
3260 REMD synchro at 900000
3261 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
3263 REMD gather times= 299.007812500000 0.000000000000000E+000
3264 REMD writing rst time= 3.906250000000000E-003
3265 REMD writing traj time= 0.000000000000000E+000
3267 ACC 1 250.00000 0.22222 9
3268 ACC 2 260.00000 0.33333 9
3269 ACC 3 270.00000 0.22222 9
3270 ACC 4 280.00000 0.33333 9
3271 ACC 5 290.00000 0.44444 9
3272 ACC 6 300.00000 0.66667 9
3273 ACC 7 310.00000 0.77778 9
3274 ACC 8 320.00000 0.44444 9
3275 ACC 9 330.00000 0.44444 9
3276 ACC 10 340.00000 0.66667 9
3277 ACC 11 350.00000 0.66667 9
3278 ACC 12 360.00000 0.77778 9
3279 ACC 13 370.00000 0.88889 9
3280 ACC 14 380.00000 0.55556 9
3281 ACC 15 390.00000 1.00000 9
3282 REMD scatter time= 0.000000000000000E+000
3283 REMD exchange time= 3.906250000000000E-003
3284 acceleration/energy drift too large 4.82368802921549
3285 13.6421628756562 split increased to 2 itime 900765
3287 acceleration/energy drift too large 5.98052998246538
3288 23.1274777474374 split increased to 2 itime 900873
3290 acceleration/energy drift too large 6.80893839204201
3291 16.8767214582349 split increased to 2 itime 901034
3293 acceleration/energy drift too large 10.6144134483369
3294 66.0966577666819 split increased to 2 itime 902080
3296 acceleration/energy drift too large 5.44445353846461
3297 19.1256863761353 split increased to 2 itime 902374
3299 acceleration/energy drift too large 9.18859165711041
3300 23.8166355527368 split increased to 2 itime 903471
3302 acceleration/energy drift too large 5.85708958701127
3303 15.1951721161878 split increased to 2 itime 903536
3305 acceleration/energy drift too large 2.99308965698921
3306 11.2332940109566 split increased to 2 itime 905714
3308 acceleration/energy drift too large 4.22094657305750
3309 14.5803227366630 split increased to 2 itime 907752
3311 acceleration/energy drift too large 12.1125803036138
3312 65.7642358608055 split increased to 2 itime 907774
3314 Velocities reset to random values, time 181999.80
3315 acceleration/energy drift too large 5.67335372256489
3316 10.7714139643284 split increased to 2 itime 910871
3318 acceleration/energy drift too large 2.72854967366822
3319 10.2607538913406 split increased to 2 itime 911036
3321 acceleration/energy drift too large 5.36953982367223
3322 19.4697687649785 split increased to 2 itime 911565
3324 acceleration/energy drift too large 2.30019881623473
3325 10.8441282903030 split increased to 2 itime 911722
3327 acceleration/energy drift too large 1.72576940666181
3328 10.4306281248040 split increased to 2 itime 911854
3330 acceleration/energy drift too large 5.97119343970760
3331 13.6745495033832 split increased to 2 itime 913960
3333 acceleration/energy drift too large 3.23890084580720
3334 11.1383210881814 split increased to 2 itime 914084
3336 acceleration/energy drift too large 2.07903286224359
3337 10.7640139455406 split increased to 2 itime 914088
3339 acceleration/energy drift too large 2.48672531371296
3340 10.0195037052556 split increased to 2 itime 914134
3342 acceleration/energy drift too large 1.94400968237028
3343 10.3761621998616 split increased to 2 itime 914150
3345 acceleration/energy drift too large 2.43758128430592
3346 11.7363531989760 split increased to 2 itime 918845
3348 acceleration/energy drift too large 6.26722537433831
3349 14.0925551871593 split increased to 2 itime 919566
3351 Velocities reset to random values, time 183999.80
3352 acceleration/energy drift too large 6.37109564253421
3353 17.9572166793548 split increased to 2 itime 921389
3355 acceleration/energy drift too large 12.4659339423661
3356 65.8059027794830 split increased to 2 itime 922339
3358 acceleration/energy drift too large 10.0182211429363
3359 40.8104012668853 split increased to 2 itime 925388
3361 acceleration/energy drift too large 2.63723618003640
3362 10.4583400064920 split increased to 2 itime 925389
3364 acceleration/energy drift too large 8.33987894753547
3365 46.7863826128733 split increased to 2 itime 928034
3367 acceleration/energy drift too large 21.0372398424032
3368 134.920848471675 split increased to 2 itime 928592
3370 acceleration/energy drift too large 5.80514845769977
3371 13.5020855326688 split increased to 2 itime 929906
3373 Velocities reset to random values, time 185999.80
3374 acceleration/energy drift too large 13.2024682519722
3375 53.2875104508250 split increased to 2 itime 930585
3377 acceleration/energy drift too large 7.88818797561089
3378 28.2728988325523 split increased to 2 itime 932633
3380 acceleration/energy drift too large 8.72042223669646
3381 29.4169786639350 split increased to 2 itime 932968
3383 acceleration/energy drift too large 7.36421582873760
3384 18.4217453222693 split increased to 2 itime 932970
3386 acceleration/energy drift too large 5.74482303346187
3387 17.1430252974376 split increased to 2 itime 933678
3389 acceleration/energy drift too large 4.74471171677820
3390 20.5466929330079 split increased to 2 itime 933679
3392 acceleration/energy drift too large 8.40174722963854
3393 44.8172797133941 split increased to 2 itime 935686
3395 acceleration/energy drift too large 5.60457915161304
3396 10.9644537331276 split increased to 2 itime 935786
3398 acceleration/energy drift too large 13.2132124291398
3399 62.2035986886151 split increased to 2 itime 936814
3401 acceleration/energy drift too large 3.60528580622789
3402 17.7137845884595 split increased to 4 itime 936814
3404 acceleration/energy drift too large 7.08029758737763
3405 15.8637557271129 split increased to 2 itime 936903
3407 acceleration/energy drift too large 5.05349395998550
3408 11.2097909864813 split increased to 2 itime 936904
3410 acceleration/energy drift too large 2.60808895022167
3411 12.8740694705739 split increased to 2 itime 936923
3413 acceleration/energy drift too large 1.57421680792501
3414 10.6238085654930 split increased to 2 itime 936931
3416 acceleration/energy drift too large 2.90669351288654
3417 13.0830267837424 split increased to 2 itime 936936
3419 acceleration/energy drift too large 2.78610607919842
3420 11.0885667120968 split increased to 2 itime 936990
3422 acceleration/energy drift too large 1.88505880123517
3423 11.0967573009299 split increased to 2 itime 937003
3425 acceleration/energy drift too large 2.69506251547563
3426 11.9734211769229 split increased to 2 itime 937019
3428 acceleration/energy drift too large 5.78895928181942
3429 11.1239681782119 split increased to 2 itime 937255
3431 acceleration/energy drift too large 4.48012726678586
3432 13.1635129760172 split increased to 2 itime 937256
3434 acceleration/energy drift too large 2.76565816339475
3435 10.1199897612422 split increased to 2 itime 937277
3437 acceleration/energy drift too large 4.98721106778551
3438 13.7651969613067 split increased to 2 itime 938036
3440 acceleration/energy drift too large 0.923091925374798
3441 10.4479663855157 split increased to 2 itime 938321
3443 acceleration/energy drift too large 11.9504641933095
3444 80.5931812193447 split increased to 2 itime 938369
3446 acceleration/energy drift too large 4.99217377897964
3447 11.6159104143042 split increased to 2 itime 939148
3449 acceleration/energy drift too large 3.54988762112421
3450 28.3011797768066 split increased to 2 itime 939187
3452 Velocities reset to random values, time 187999.80
3453 acceleration/energy drift too large 6.92865329939945
3454 11.4822849825533 split increased to 2 itime 940285
3456 acceleration/energy drift too large 2.62793706555398
3457 14.9958395222445 split increased to 2 itime 940344
3459 acceleration/energy drift too large 5.70367793058562
3460 10.5875374534005 split increased to 2 itime 940746
3462 acceleration/energy drift too large 4.44116196247668
3463 12.1228989146526 split increased to 2 itime 940922
3465 acceleration/energy drift too large 8.18312541026125
3466 19.8339467138795 split increased to 2 itime 940931
3468 acceleration/energy drift too large 6.98736707156805
3469 18.2824841963795 split increased to 2 itime 943623
3471 acceleration/energy drift too large 5.14910493346517
3472 13.9451924775376 split increased to 2 itime 944679
3474 acceleration/energy drift too large 4.36359686208472
3475 16.2828561376254 split increased to 2 itime 945318
3477 acceleration/energy drift too large 4.58080211106113
3478 10.4122380122154 split increased to 2 itime 945882
3480 acceleration/energy drift too large 1.70145483633355
3481 10.0130354513207 split increased to 2 itime 946192
3483 acceleration/energy drift too large 3.11471235612131
3484 11.4619429889393 split increased to 2 itime 946213
3486 acceleration/energy drift too large 16.3556721211434
3487 101.717028494778 split increased to 2 itime 946267
3489 acceleration/energy drift too large 3.70337056158655
3490 12.5959285066431 split increased to 2 itime 946270
3492 acceleration/energy drift too large 6.86864906207358
3493 20.6828336704770 split increased to 2 itime 946631
3495 acceleration/energy drift too large 4.18051476063413
3496 11.5707611261808 split increased to 2 itime 947163
3498 acceleration/energy drift too large 7.05720366098287
3499 18.2206261696807 split increased to 2 itime 947792
3501 Velocities reset to random values, time 189999.80
3502 acceleration/energy drift too large 10.3946553630481
3503 45.7815968087870 split increased to 2 itime 950378
3505 acceleration/energy drift too large 2.86368993728489
3506 17.2523196750700 split increased to 2 itime 950385
3508 acceleration/energy drift too large 5.40755585567915
3509 10.3735161976082 split increased to 2 itime 953798
3511 acceleration/energy drift too large 5.77047333974896
3512 16.1525516184645 split increased to 2 itime 954348
3514 acceleration/energy drift too large 7.98359286281212
3515 39.3268353467163 split increased to 2 itime 954537
3517 acceleration/energy drift too large 4.60124924946029
3518 16.0312740792313 split increased to 2 itime 955466
3520 acceleration/energy drift too large 5.69492507498257
3521 19.4703844221067 split increased to 2 itime 956291
3523 acceleration/energy drift too large 2.18141982694780
3524 10.6734477491512 split increased to 2 itime 958093
3526 acceleration/energy drift too large 5.83724784612768
3527 13.6108079418441 split increased to 2 itime 959899
3529 Velocities reset to random values, time 191999.80
3530 acceleration/energy drift too large 20.5649512047831
3531 134.715368413637 split increased to 2 itime 960316
3533 acceleration/energy drift too large 4.95051319496715
3534 32.4978314685220 split increased to 4 itime 960316
3536 acceleration/energy drift too large 6.50253993981921
3537 12.1961460232320 split increased to 2 itime 960383
3539 acceleration/energy drift too large 6.44134358301477
3540 14.1929884775347 split increased to 2 itime 960388
3542 acceleration/energy drift too large 4.35892798912716
3543 13.4506961528893 split increased to 2 itime 960397
3545 acceleration/energy drift too large 4.43858552011945
3546 10.3294839203793 split increased to 2 itime 960410
3548 acceleration/energy drift too large 4.15316840105718
3549 10.4953123018953 split increased to 2 itime 960636
3551 acceleration/energy drift too large 6.53245873010942
3552 27.6205655379361 split increased to 2 itime 961035
3554 acceleration/energy drift too large 2.69243138114990
3555 13.8401358595307 split increased to 2 itime 961365
3557 acceleration/energy drift too large 4.93459934784578
3558 13.2466894552516 split increased to 2 itime 961735
3560 acceleration/energy drift too large 2.70109183263436
3561 11.1469128486016 split increased to 2 itime 961736
3563 acceleration/energy drift too large 3.60378655464716
3564 11.1066913652944 split increased to 2 itime 961775
3566 acceleration/energy drift too large 3.33023680871942
3567 12.5205693786355 split increased to 2 itime 962719
3569 acceleration/energy drift too large 6.79238801390474
3570 12.6895509681715 split increased to 2 itime 964525
3572 acceleration/energy drift too large 9.21473621211364
3573 41.7158791247634 split increased to 2 itime 964956
3575 acceleration/energy drift too large 2.74929871068298
3576 11.6129210296265 split increased to 2 itime 965669
3578 acceleration/energy drift too large 2.55751164724648
3579 10.6758967733924 split increased to 2 itime 965705
3581 acceleration/energy drift too large 3.54157965977888
3582 18.1537895132643 split increased to 2 itime 966314
3584 acceleration/energy drift too large 2.93756061764260
3585 10.6379725872133 split increased to 2 itime 966500
3587 acceleration/energy drift too large 3.87164393659944
3588 11.1006718370923 split increased to 2 itime 967104
3590 acceleration/energy drift too large 7.09124613676612
3591 15.7105709560608 split increased to 2 itime 969343
3593 Velocities reset to random values, time 193999.80
3594 acceleration/energy drift too large 5.79809675570323
3595 21.7378482413924 split increased to 2 itime 970719
3597 acceleration/energy drift too large 6.56416158729075
3598 31.5275976749552 split increased to 2 itime 972715
3600 acceleration/energy drift too large 6.91328263593610
3601 17.1086730499726 split increased to 2 itime 973213
3603 acceleration/energy drift too large 3.33847483385844
3604 12.7974971721947 split increased to 2 itime 974162
3606 acceleration/energy drift too large 4.56642468215192
3607 15.6819225036248 split increased to 2 itime 974600
3609 acceleration/energy drift too large 3.04932828794360
3610 23.2367218393294 split increased to 2 itime 975769
3612 acceleration/energy drift too large 5.49600415458044
3613 38.0401851899870 split increased to 2 itime 976041
3615 acceleration/energy drift too large 3.00962995967830
3616 14.9941943149147 split increased to 2 itime 976744
3618 acceleration/energy drift too large 4.82735512356622
3619 23.7754968482281 split increased to 2 itime 977268
3621 acceleration/energy drift too large 5.28695172418724
3622 10.2103400580465 split increased to 2 itime 977743
3624 acceleration/energy drift too large 6.82973346182547
3625 19.2601452094172 split increased to 2 itime 978248
3627 acceleration/energy drift too large 7.34499580150634
3628 22.3818324423913 split increased to 2 itime 978601
3630 acceleration/energy drift too large 4.17722657933207
3631 11.6966611800133 split increased to 2 itime 978686
3633 Velocities reset to random values, time 195999.80
3634 acceleration/energy drift too large 9.79631273152222
3635 44.7981053851691 split increased to 2 itime 980537
3637 acceleration/energy drift too large 5.35527741767722
3638 12.2585824378987 split increased to 2 itime 981156
3640 acceleration/energy drift too large 2.31600135654920
3641 17.0487953303807 split increased to 2 itime 981157
3643 acceleration/energy drift too large 16.9278348650945
3644 100.156528831723 split increased to 2 itime 981456
3646 acceleration/energy drift too large 3.59784435033988
3647 18.6213091640340 split increased to 2 itime 981624
3649 acceleration/energy drift too large 5.07002279710988
3650 24.9796199771663 split increased to 2 itime 981870
3652 acceleration/energy drift too large 18.0386805313001
3653 101.252454451581 split increased to 2 itime 983100
3655 acceleration/energy drift too large 4.26570693109808
3656 12.1164357680677 split increased to 2 itime 983545
3658 acceleration/energy drift too large 6.36053851009990
3659 14.1828870345112 split increased to 2 itime 984806
3661 acceleration/energy drift too large 5.69526329989561
3662 11.2653727455500 split increased to 2 itime 985209
3664 acceleration/energy drift too large 7.84097513330115
3665 18.1059462194318 split increased to 2 itime 986539
3667 acceleration/energy drift too large 6.82660339043928
3668 27.5577241300079 split increased to 2 itime 986681
3670 acceleration/energy drift too large 5.00887794572484
3671 10.9137786957706 split increased to 2 itime 987058
3673 acceleration/energy drift too large 5.37489105492226
3674 14.7933437916205 split increased to 2 itime 988822
3676 acceleration/energy drift too large 6.38363051258052
3677 11.7961625988396 split increased to 2 itime 988899
3679 acceleration/energy drift too large 6.09571272777788
3680 10.9097328663435 split increased to 2 itime 989436
3682 acceleration/energy drift too large 4.88233111833118
3683 13.1355262665850 split increased to 2 itime 989437
3685 Velocities reset to random values, time 197999.80
3686 acceleration/energy drift too large 6.45937227896111
3687 12.4014362998550 split increased to 2 itime 990049
3689 acceleration/energy drift too large 8.44443526310172
3690 21.8259089982040 split increased to 2 itime 990238
3692 acceleration/energy drift too large 4.15198521348158
3693 11.3841048992642 split increased to 2 itime 990300
3695 acceleration/energy drift too large 6.87585943391609
3696 20.0924402965460 split increased to 2 itime 990326
3698 acceleration/energy drift too large 4.64008693769738
3699 11.7873493510150 split increased to 2 itime 990335
3701 acceleration/energy drift too large 6.92521766370252
3702 20.8247225340197 split increased to 2 itime 990358
3704 acceleration/energy drift too large 7.97906466613594
3705 26.9169588127688 split increased to 2 itime 990468
3707 acceleration/energy drift too large 6.76654827642853
3708 18.6070662507973 split increased to 2 itime 990706
3710 acceleration/energy drift too large 1.93643402696513
3711 11.5307819249446 split increased to 2 itime 991544
3713 acceleration/energy drift too large 8.11243185777254
3714 46.5351456509057 split increased to 2 itime 992799
3716 acceleration/energy drift too large 2.07194747691045
3717 10.5073256515869 split increased to 2 itime 993279
3719 acceleration/energy drift too large 6.58702300177252
3720 16.0689055943990 split increased to 2 itime 994185
3722 acceleration/energy drift too large 2.38741619215232
3723 10.4985549579804 split increased to 2 itime 994812
3725 acceleration/energy drift too large 7.04936725061493
3726 22.3586998263541 split increased to 2 itime 994934
3728 acceleration/energy drift too large 2.52390664567544
3729 14.9951271877293 split increased to 2 itime 995056
3731 acceleration/energy drift too large 2.36550346214416
3732 15.4781009056042 split increased to 2 itime 995379
3734 acceleration/energy drift too large 1.84701022052493
3735 17.6382335341853 split increased to 2 itime 995704
3737 acceleration/energy drift too large 1.91443815475092
3738 11.5809003734341 split increased to 2 itime 995708
3740 acceleration/energy drift too large 2.46266839065221
3741 15.2083691587269 split increased to 2 itime 995713
3743 acceleration/energy drift too large 2.68861612893014
3744 10.7539964415590 split increased to 2 itime 995900
3746 acceleration/energy drift too large 11.8422838541175
3747 51.2133965489028 split increased to 2 itime 996163
3749 acceleration/energy drift too large 12.2713475104519
3750 57.0841537923038 split increased to 2 itime 996269
3752 acceleration/energy drift too large 3.88864102064865
3753 21.5518251888305 split increased to 4 itime 996269
3755 acceleration/energy drift too large 2.90501586657126
3756 11.0613783374880 split increased to 2 itime 998744
3758 acceleration/energy drift too large 3.15445633832160
3759 18.7205079903522 split increased to 2 itime 998792
3761 acceleration/energy drift too large 7.05952408139258
3762 16.4341255421737 split increased to 2 itime 999843
3764 acceleration/energy drift too large 2.47601394342145
3765 10.0446178545671 split increased to 2 itime 999844
3767 Velocities reset to random values, time 199999.80
3768 REMD synchro at 1000000
3769 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
3771 writing restart at the end of run
3774 =================================== Timing ===================================
3776 MD calculations setup: 3.90625E-03
3777 Energy & gradient evaluation: 3.10430E+02
3778 Stochastic MD setup: 0.00000E+00
3779 Stochastic MD step setup: 0.00000E+00
3780 MD steps: 3.31941E+02
3783 ============================ End of MD calculation ===========================
3784 CG processor 0 is finishing work.
3785 Total wall clock time 331.957031250000 sec