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
260 Extended chain initial geometry.
262 Geometry of the virtual chain.
263 Res d Theta Gamma Dsc Alpha Beta
264 D 1 0.000 0.000 0.000 0.000 0.000 0.000
265 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
266 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
267 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
268 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
269 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
270 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
271 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
272 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
273 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
274 GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000
275 GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000
276 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
277 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
278 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
279 GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000
280 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
281 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
282 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
283 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
284 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
285 D 22 3.800 90.000 180.000 0.000 0.000 0.000
288 ********************************************************************************
289 Processor 0: end reading molecular data.
290 ********************************************************************************
293 Replica exchange molecular dynamics (REMD) calculation.
295 ********************************************************************************
299 MREMD 16 time before 1.171875000000000E-002
301 i2rep 1 2 3 4 5 6 7 8 9 10
303 i2set 1 1 1 1 1 1 1 1 1 1
305 i,j,il,il1,i_index(i,j,il,il1)
339 REMD Temperature: 250.00000
340 ====================MD calculation start====================
341 Initial velocities randomly generated
343 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000
344 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
345 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619
346 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528
347 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991
348 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426
349 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072
350 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136
351 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398
352 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194
353 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819
354 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000
355 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000
356 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181
357 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927
358 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988
359 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000
360 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353
361 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480
362 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718
363 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591
364 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044
365 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
366 Calling the zero-angular momentum subroutine
367 vcm right after adjustment:
368 -1.347581050579500E-017 1.082148419404750E-017 4.083578941150001E-018
371 alpha-carbon coordinates centroid coordinates
373 D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
374 ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044
375 LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795
376 TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147
377 ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530
378 GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291
379 TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994
380 LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795
381 LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786
382 ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078
383 GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000
384 GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000
385 PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456
386 SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587
387 SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587
388 GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000
389 ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767
390 PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456
391 PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456
392 PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456
393 SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587
394 D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000
396 Geometry of the virtual chain.
397 Res d Theta Gamma Dsc Alpha Beta
398 D 1 0.000 0.000 0.000 0.000 0.000 0.000
399 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
400 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
401 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
402 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
403 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
404 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
405 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
406 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
407 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
408 GLY 11 3.800 90.000 180.000 0.000 180.000 180.000
409 GLY 12 3.800 90.000 180.000 0.000 180.000 180.000
410 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
411 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
412 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
413 GLY 16 3.800 90.000 180.000 0.000 180.000 180.000
414 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
415 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
416 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
417 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
418 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
419 D 22 3.800 90.000 180.000 0.000 180.000 180.000
420 Potential energy and its components
422 Virtual-chain energies:
424 EVDW= -1.680592E+01 WEIGHT= 1.352790D+00 (SC-SC)
425 EVDW2= 2.387106E+01 WEIGHT= 1.593040D+00 (SC-p)
426 EES= -7.520330E+00 WEIGHT= 8.010569D-01 (p-p)
427 EVDWPP= -2.624923E+01 WEIGHT= 1.137100D-01 (p-p VDW)
428 ESTR= 8.665144E-27 WEIGHT= 1.000000D+00 (stretching)
429 EBE= 1.082023E+00 WEIGHT= 1.138730D+00 (bending)
430 ESC= 9.168846E+01 WEIGHT= 1.625800D-01 (SC local)
431 ETORS= 2.664535E-15 WEIGHT= 2.223965D+00 (torsional)
432 ETORSD= -2.547586E+00 WEIGHT= 1.930120D+00 (double torsional)
433 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
434 ECORR4= -4.501075E+00 WEIGHT= 5.672548D-01 (multi-body)
435 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
436 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
437 EELLO= 2.197932E+01 WEIGHT= 1.970561D-01 (electrostatic-local)
438 ETURN3= -1.258124E+00 WEIGHT= 2.073316D+00 (turns, 3rd order)
439 ETURN4= 9.498513E+00 WEIGHT= 8.760064D-01 (turns, 4th order)
440 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
441 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
442 EDIHC= 0.000000E+00 (dihedral angle constraints)
443 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
444 UCONST= 0.000000E+00 (Constraint energy)
445 ETOT= 2.499553E+01 (total)
448 Kinetic energy 2.63515E+01
449 potential energy 2.49955E+01
450 total energy 5.13470E+01
452 maximum acceleration 7.10627E-01
454 Setup time 1.562500000000000E-002
455 acceleration/energy drift too large 6.01872884619312
456 20.2592193938126 split increased to 2 itime 139
458 acceleration/energy drift too large 4.74983079650855
459 19.5228610395193 split increased to 2 itime 766
461 acceleration/energy drift too large 2.42980134136891
462 12.0406014227438 split increased to 2 itime 814
464 acceleration/energy drift too large 2.72440113412620
465 19.5377049768865 split increased to 2 itime 1721
467 acceleration/energy drift too large 3.15919805676186
468 13.6416206054045 split increased to 2 itime 2159
470 acceleration/energy drift too large 4.49925170174960
471 12.6486736453362 split increased to 2 itime 2764
473 acceleration/energy drift too large 4.96902320146049
474 15.8249185775960 split increased to 2 itime 2803
476 acceleration/energy drift too large 3.86936220846959
477 19.0168887838164 split increased to 2 itime 3803
479 acceleration/energy drift too large 7.20491206720874
480 20.9721304471975 split increased to 2 itime 5165
482 acceleration/energy drift too large 2.84166893514261
483 10.1117521454467 split increased to 2 itime 6122
485 acceleration/energy drift too large 3.05143756190817
486 10.6364332980644 split increased to 2 itime 6901
488 acceleration/energy drift too large 7.70123589522393
489 23.7935036895577 split increased to 2 itime 7340
491 Velocities reset to random values, time 1999.80
492 acceleration/energy drift too large 11.6354071599874
493 51.5009864640833 split increased to 2 itime 11808
495 acceleration/energy drift too large 5.28327594999131
496 11.1128643695182 split increased to 2 itime 12607
498 acceleration/energy drift too large 2.38140641277758
499 19.1079051686024 split increased to 2 itime 13445
501 acceleration/energy drift too large 12.2496712383343
502 64.9847489681614 split increased to 2 itime 13548
504 acceleration/energy drift too large 7.44377174513165
505 22.7667228358058 split increased to 2 itime 13650
507 acceleration/energy drift too large 4.20125556520394
508 10.2171757103044 split increased to 2 itime 14207
510 acceleration/energy drift too large 6.60707563004684
511 18.8934595483807 split increased to 2 itime 14677
513 acceleration/energy drift too large 7.45216174819551
514 24.4938606702042 split increased to 2 itime 15132
516 acceleration/energy drift too large 6.99505557934837
517 18.7047318940532 split increased to 2 itime 17282
519 acceleration/energy drift too large 2.23930018536109
520 11.7694706486093 split increased to 2 itime 18194
522 Velocities reset to random values, time 3999.80
523 acceleration/energy drift too large 5.47563395191991
524 14.2572925849945 split increased to 2 itime 21244
526 acceleration/energy drift too large 3.62604081748416
527 17.0476062181967 split increased to 2 itime 21484
529 acceleration/energy drift too large 2.97846143694444
530 10.9929107295660 split increased to 2 itime 21624
532 acceleration/energy drift too large 9.48302167983757
533 45.8513332274356 split increased to 2 itime 22122
535 acceleration/energy drift too large 10.8638437029045
536 58.6303764307960 split increased to 2 itime 22356
538 acceleration/energy drift too large 2.54163811597567
539 13.2808399968031 split increased to 4 itime 22356
541 acceleration/energy drift too large 5.07305132246483
542 24.6932332171085 split increased to 2 itime 23194
544 acceleration/energy drift too large 3.00493628697445
545 18.2020936055883 split increased to 2 itime 23501
547 acceleration/energy drift too large 4.78046968888152
548 16.3911739319017 split increased to 2 itime 24653
550 acceleration/energy drift too large 5.51863359670277
551 21.6434203108233 split increased to 2 itime 26334
553 acceleration/energy drift too large 3.96579870857696
554 13.8237246202860 split increased to 2 itime 26485
556 acceleration/energy drift too large 6.12828016734532
557 42.8971634541535 split increased to 2 itime 26752
559 acceleration/energy drift too large 4.11829826507824
560 15.5402866484302 split increased to 2 itime 26922
562 acceleration/energy drift too large 6.04002406527162
563 16.7055308519018 split increased to 2 itime 27690
565 Velocities reset to random values, time 5999.80
566 acceleration/energy drift too large 8.38660842869076
567 25.3591960594494 split increased to 2 itime 34178
569 acceleration/energy drift too large 10.9882246612523
570 58.7557177221095 split increased to 2 itime 36227
572 acceleration/energy drift too large 5.05659941681037
573 31.8337369644708 split increased to 2 itime 36265
575 Velocities reset to random values, time 7999.80
576 acceleration/energy drift too large 2.71434857030693
577 17.4163763879749 split increased to 2 itime 40190
579 acceleration/energy drift too large 4.30804696366580
580 13.8194511957359 split increased to 2 itime 42937
582 acceleration/energy drift too large 5.36273804328155
583 14.7019083967302 split increased to 2 itime 46432
585 acceleration/energy drift too large 5.21978786131259
586 30.1432910261118 split increased to 2 itime 46504
588 acceleration/energy drift too large 3.99436874867100
589 13.2783035079613 split increased to 2 itime 48239
591 Velocities reset to random values, time 9999.80
592 acceleration/energy drift too large 3.96343649671360
593 11.8225748608274 split increased to 2 itime 50401
595 acceleration/energy drift too large 3.50803757267449
596 12.7784136139136 split increased to 2 itime 51287
598 acceleration/energy drift too large 6.23134277699863
599 19.9603968582112 split increased to 2 itime 52940
601 acceleration/energy drift too large 6.51677331640127
602 19.0647823515166 split increased to 2 itime 53907
604 acceleration/energy drift too large 3.15503159133594
605 11.4554547415408 split increased to 2 itime 53908
607 acceleration/energy drift too large 6.84515553641081
608 14.3026941075444 split increased to 2 itime 54963
610 acceleration/energy drift too large 5.20299172981178
611 15.1228442011201 split increased to 2 itime 57697
613 acceleration/energy drift too large 3.30207550227888
614 23.1093744770291 split increased to 2 itime 58475
616 acceleration/energy drift too large 4.89942409120106
617 12.1031448388269 split increased to 2 itime 59227
619 acceleration/energy drift too large 3.17787244403120
620 16.4718673445683 split increased to 2 itime 59781
622 Velocities reset to random values, time 11999.80
623 acceleration/energy drift too large 6.97338281423259
624 17.1968575059626 split increased to 2 itime 65549
626 acceleration/energy drift too large 7.64008965585912
627 25.1540520977120 split increased to 2 itime 66999
629 acceleration/energy drift too large 9.86056027080071
630 44.9702180104463 split increased to 2 itime 67318
632 acceleration/energy drift too large 3.21827674595868
633 11.6977308236240 split increased to 2 itime 69680
635 Velocities reset to random values, time 13999.80
636 acceleration/energy drift too large 4.30731565909926
637 20.7967818934947 split increased to 2 itime 72030
639 acceleration/energy drift too large 7.83388976415359
640 26.1373163125412 split increased to 2 itime 72712
642 acceleration/energy drift too large 4.07923425251393
643 11.5761095281845 split increased to 2 itime 73293
645 acceleration/energy drift too large 7.07820634835438
646 25.5314618601109 split increased to 2 itime 75847
648 acceleration/energy drift too large 5.30631216749777
649 19.3819517361230 split increased to 2 itime 77813
651 acceleration/energy drift too large 4.90137388269755
652 21.9389523332814 split increased to 2 itime 78647
654 acceleration/energy drift too large 4.37302703630593
655 12.8814610195086 split increased to 2 itime 78761
657 Velocities reset to random values, time 15999.80
658 acceleration/energy drift too large 12.5793161019678
659 77.1606597567833 split increased to 2 itime 81690
661 acceleration/energy drift too large 14.1433369956199
662 83.7077947516374 split increased to 2 itime 81946
664 acceleration/energy drift too large 4.14781018166589
665 11.7223005932215 split increased to 2 itime 82378
667 acceleration/energy drift too large 2.59175652275193
668 10.0451105914574 split increased to 2 itime 84005
670 acceleration/energy drift too large 3.56050764257851
671 19.2265506063186 split increased to 2 itime 85523
673 acceleration/energy drift too large 2.57060234801271
674 11.5463540288606 split increased to 2 itime 85524
676 acceleration/energy drift too large 7.06696413701550
677 15.3165037672047 split increased to 2 itime 89847
679 Velocities reset to random values, time 17999.80
680 acceleration/energy drift too large 10.2370360008905
681 48.8123972161011 split increased to 2 itime 94395
683 acceleration/energy drift too large 2.47298724447893
684 11.4227253581067 split increased to 4 itime 94395
686 acceleration/energy drift too large 6.12282835799477
687 18.6950582486677 split increased to 2 itime 95973
689 acceleration/energy drift too large 7.53154738738746
690 26.9331387043654 split increased to 2 itime 96333
692 acceleration/energy drift too large 7.17138345743283
693 22.1398257918480 split increased to 2 itime 97687
695 acceleration/energy drift too large 5.39476831940613
696 14.6186292280039 split increased to 2 itime 98250
698 Velocities reset to random values, time 19999.80
699 REMD synchro at 100000
700 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
702 REMD gather times= 32.4570312500000 0.000000000000000E+000
703 REMD writing rst time= 0.000000000000000E+000
704 REMD writing traj time= 3.906250000000000E-003
706 ACC 1 250.00000 0.00000 1
707 ACC 2 260.00000 1.00000 1
708 ACC 3 270.00000 1.00000 1
709 ACC 4 280.00000 1.00000 1
710 ACC 5 290.00000 1.00000 1
711 ACC 6 300.00000 0.00000 1
712 ACC 7 310.00000 1.00000 1
713 ACC 8 320.00000 1.00000 1
714 ACC 9 330.00000 1.00000 1
715 ACC 10 340.00000 0.00000 1
716 ACC 11 350.00000 1.00000 1
717 ACC 12 360.00000 1.00000 1
718 ACC 13 370.00000 1.00000 1
719 ACC 14 380.00000 0.00000 1
720 ACC 15 390.00000 1.00000 1
721 REMD scatter time= 0.000000000000000E+000
722 REMD exchange time= 3.906250000000000E-003
723 acceleration/energy drift too large 5.51742436744485
724 14.0265976214885 split increased to 2 itime 100969
726 acceleration/energy drift too large 8.07631683553030
727 27.4157645268179 split increased to 2 itime 101211
729 acceleration/energy drift too large 7.53875747318140
730 25.3328732954551 split increased to 2 itime 108352
732 Velocities reset to random values, time 21999.80
733 acceleration/energy drift too large 9.39240083505564
734 39.4249240389017 split increased to 2 itime 110190
736 acceleration/energy drift too large 4.76024818679591
737 30.4924635834113 split increased to 2 itime 110638
739 acceleration/energy drift too large 1.31288243287358
740 10.8527620928399 split increased to 2 itime 110639
742 acceleration/energy drift too large 6.81636183959539
743 33.1184415378304 split increased to 2 itime 112145
745 acceleration/energy drift too large 3.98665078701864
746 21.8401031536524 split increased to 2 itime 112531
748 acceleration/energy drift too large 2.30301545304386
749 13.1975597100287 split increased to 2 itime 112566
751 acceleration/energy drift too large 5.77055810298729
752 20.6058094052798 split increased to 2 itime 115260
754 acceleration/energy drift too large 4.92220818641102
755 11.3454156652110 split increased to 2 itime 115909
757 acceleration/energy drift too large 2.14761338786285
758 11.1477590847579 split increased to 2 itime 117210
760 acceleration/energy drift too large 5.23498360872986
761 27.0934886945752 split increased to 2 itime 119472
763 acceleration/energy drift too large 4.11585782105189
764 11.4508735593269 split increased to 2 itime 119533
766 Velocities reset to random values, time 23999.80
767 acceleration/energy drift too large 2.43798570374047
768 11.1861669030335 split increased to 2 itime 120113
770 acceleration/energy drift too large 11.7521488319802
771 61.7701860413211 split increased to 2 itime 123112
773 acceleration/energy drift too large 2.53897053368932
774 11.3666539546643 split increased to 2 itime 125045
776 acceleration/energy drift too large 12.8387105719924
777 54.5120891554408 split increased to 2 itime 125202
779 acceleration/energy drift too large 10.9350899589753
780 56.2610284056609 split increased to 2 itime 125646
782 acceleration/energy drift too large 13.8303247530903
783 85.2058047271786 split increased to 2 itime 125879
785 acceleration/energy drift too large 4.20972635890044
786 11.7844987862646 split increased to 2 itime 126284
788 acceleration/energy drift too large 5.62409852785931
789 14.3089065432378 split increased to 2 itime 126902
791 acceleration/energy drift too large 11.6497884218717
792 61.8300321802005 split increased to 2 itime 127489
794 acceleration/energy drift too large 3.52041662786424
795 26.5497349239630 split increased to 2 itime 128825
797 acceleration/energy drift too large 9.91725669960011
798 48.0420317005275 split increased to 2 itime 129459
800 Velocities reset to random values, time 25999.80
801 acceleration/energy drift too large 6.33840263238366
802 19.8955965216626 split increased to 2 itime 131496
804 acceleration/energy drift too large 6.89779881849586
805 24.6361446985916 split increased to 2 itime 131719
807 acceleration/energy drift too large 8.64476537657602
808 38.5151251917489 split increased to 2 itime 135543
810 acceleration/energy drift too large 2.73210798461626
811 15.9427674606313 split increased to 2 itime 136208
813 acceleration/energy drift too large 3.99145270898172
814 23.1504394395399 split increased to 2 itime 137549
816 acceleration/energy drift too large 2.97411118249101
817 13.3313779276461 split increased to 2 itime 137550
819 acceleration/energy drift too large 7.34453895024246
820 23.0423555004243 split increased to 2 itime 138034
822 acceleration/energy drift too large 4.13591996818445
823 13.7228637318129 split increased to 2 itime 139196
825 Velocities reset to random values, time 27999.80
826 acceleration/energy drift too large 5.27170590488248
827 15.8994715154301 split increased to 2 itime 141895
829 acceleration/energy drift too large 2.29549552314348
830 11.3527523827965 split increased to 2 itime 142335
832 acceleration/energy drift too large 2.80950075819075
833 17.5454765181910 split increased to 2 itime 146511
835 acceleration/energy drift too large 7.66979890644345
836 28.1269913668128 split increased to 2 itime 146571
838 acceleration/energy drift too large 1.83750482976047
839 11.2927046869647 split increased to 2 itime 147455
841 acceleration/energy drift too large 4.49097553734581
842 13.5025464597718 split increased to 2 itime 148360
844 acceleration/energy drift too large 12.7753819538135
845 67.2597458490523 split increased to 2 itime 149346
847 Velocities reset to random values, time 29999.80
848 acceleration/energy drift too large 3.13918770825019
849 12.9183895635247 split increased to 2 itime 150047
851 acceleration/energy drift too large 7.70495773801530
852 27.4202024361163 split increased to 2 itime 150578
854 acceleration/energy drift too large 4.50509674993982
855 12.6869728568690 split increased to 2 itime 151694
857 acceleration/energy drift too large 2.46122634502520
858 10.4875528280421 split increased to 2 itime 153958
860 acceleration/energy drift too large 3.30042271841076
861 11.7664919359739 split increased to 2 itime 154278
863 acceleration/energy drift too large 2.91433380110864
864 17.4391177991060 split increased to 2 itime 156449
866 acceleration/energy drift too large 2.65241760471706
867 15.3892689211646 split increased to 2 itime 157551
869 Velocities reset to random values, time 31999.80
870 acceleration/energy drift too large 4.86481547725471
871 13.0337216522816 split increased to 2 itime 161291
873 acceleration/energy drift too large 4.67711534592990
874 19.5555895474847 split increased to 2 itime 161406
876 acceleration/energy drift too large 7.24277639005596
877 23.6959197447202 split increased to 2 itime 163001
879 acceleration/energy drift too large 7.16437989183504
880 32.4539908463105 split increased to 2 itime 165574
882 acceleration/energy drift too large 8.94832543499673
883 33.7422110303631 split increased to 2 itime 167127
885 acceleration/energy drift too large 2.40318050495548
886 12.9399160373974 split increased to 2 itime 168087
888 acceleration/energy drift too large 5.08619308531763
889 19.7772999197684 split increased to 2 itime 168216
891 acceleration/energy drift too large 8.28851386545201
892 31.6841420255888 split increased to 2 itime 168330
894 acceleration/energy drift too large 5.17352821027988
895 17.4815236076176 split increased to 2 itime 168639
897 acceleration/energy drift too large 2.66900352352891
898 15.7196773953528 split increased to 2 itime 169647
900 Velocities reset to random values, time 33999.80
901 acceleration/energy drift too large 2.84582404833511
902 13.3758961875279 split increased to 2 itime 171732
904 acceleration/energy drift too large 4.37087753838403
905 11.9358322781346 split increased to 2 itime 173108
907 acceleration/energy drift too large 7.26616424956899
908 26.7344874442642 split increased to 2 itime 174105
910 acceleration/energy drift too large 2.91326123770430
911 17.0570957437834 split increased to 2 itime 174759
913 acceleration/energy drift too large 4.94938768193702
914 15.8387782647101 split increased to 2 itime 176274
916 acceleration/energy drift too large 2.40495213231953
917 11.3032965130233 split increased to 2 itime 177958
919 acceleration/energy drift too large 5.47005295188550
920 18.8364891836282 split increased to 2 itime 178041
922 acceleration/energy drift too large 4.32677806734398
923 14.0369541480040 split increased to 2 itime 179811
925 Velocities reset to random values, time 35999.80
926 acceleration/energy drift too large 2.13713649414502
927 11.4238786773806 split increased to 2 itime 182294
929 acceleration/energy drift too large 3.63311417481270
930 10.9196211161612 split increased to 2 itime 182445
932 acceleration/energy drift too large 5.22807673884063
933 12.6896019176836 split increased to 2 itime 183672
935 acceleration/energy drift too large 3.97075634982625
936 10.8151470781805 split increased to 2 itime 184124
938 acceleration/energy drift too large 1.66428664666589
939 10.6981642972458 split increased to 2 itime 184576
941 acceleration/energy drift too large 3.19698191856337
942 15.6513406019465 split increased to 2 itime 187296
944 acceleration/energy drift too large 3.50528451775033
945 23.6957909486519 split increased to 2 itime 188215
947 acceleration/energy drift too large 7.70753601951289
948 25.5040547735754 split increased to 2 itime 188485
950 Velocities reset to random values, time 37999.80
951 acceleration/energy drift too large 7.30201529134417
952 29.3612786650354 split increased to 2 itime 190097
954 acceleration/energy drift too large 2.97663403371506
955 10.5329409432660 split increased to 2 itime 192229
957 acceleration/energy drift too large 6.00102112501053
958 17.2545438006455 split increased to 2 itime 192358
960 acceleration/energy drift too large 7.11490690952608
961 23.9903146343609 split increased to 2 itime 193013
963 acceleration/energy drift too large 3.63050744544843
964 10.5030943717994 split increased to 2 itime 196768
966 acceleration/energy drift too large 4.38219369716297
967 12.4620798509392 split increased to 2 itime 198899
969 Velocities reset to random values, time 39999.80
970 REMD synchro at 200000
971 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
973 REMD gather times= 65.0585937500000 0.000000000000000E+000
974 REMD writing rst time= 0.000000000000000E+000
975 REMD writing traj time= 3.906250000000000E-003
977 ACC 1 250.00000 0.50000 2
978 ACC 2 260.00000 1.00000 2
979 ACC 3 270.00000 0.50000 2
980 ACC 4 280.00000 1.00000 2
981 ACC 5 290.00000 1.00000 2
982 ACC 6 300.00000 0.50000 2
983 ACC 7 310.00000 1.00000 2
984 ACC 8 320.00000 0.50000 2
985 ACC 9 330.00000 1.00000 2
986 ACC 10 340.00000 0.50000 2
987 ACC 11 350.00000 0.50000 2
988 ACC 12 360.00000 1.00000 2
989 ACC 13 370.00000 1.00000 2
990 ACC 14 380.00000 0.50000 2
991 ACC 15 390.00000 1.00000 2
992 REMD scatter time= 0.000000000000000E+000
993 REMD exchange time= 3.906250000000000E-003
994 acceleration/energy drift too large 4.12005598746506
995 26.8265104044733 split increased to 2 itime 201171
997 acceleration/energy drift too large 5.06408092657911
998 11.7619391109019 split increased to 2 itime 205881
1000 acceleration/energy drift too large 3.95228704486008
1001 10.7175271232026 split increased to 2 itime 205946
1003 acceleration/energy drift too large 4.94083300177811
1004 12.3070448407487 split increased to 2 itime 205981
1006 acceleration/energy drift too large 14.0838944511248
1007 77.7514175852990 split increased to 2 itime 207654
1009 acceleration/energy drift too large 3.54383555671123
1010 19.7659337009395 split increased to 4 itime 207654
1012 acceleration/energy drift too large 3.02034284515368
1013 11.4558591427247 split increased to 2 itime 209866
1015 acceleration/energy drift too large 4.17936302127454
1016 20.4803767434982 split increased to 2 itime 209883
1018 Velocities reset to random values, time 41999.80
1019 acceleration/energy drift too large 5.38994510406471
1020 31.4907267266831 split increased to 2 itime 210052
1022 acceleration/energy drift too large 11.1927643619579
1023 51.3158581610119 split increased to 2 itime 211225
1025 acceleration/energy drift too large 5.95818691696201
1026 11.9755156929437 split increased to 2 itime 212943
1028 acceleration/energy drift too large 5.85919212752276
1029 15.1525322983036 split increased to 2 itime 215707
1031 acceleration/energy drift too large 4.48717380378777
1032 12.3899819649136 split increased to 2 itime 215726
1034 acceleration/energy drift too large 4.41952874000882
1035 15.9157891887456 split increased to 2 itime 218908
1037 acceleration/energy drift too large 6.46389728068579
1038 35.5873569666876 split increased to 2 itime 219156
1040 Velocities reset to random values, time 43999.80
1041 acceleration/energy drift too large 4.91039207226218
1042 15.4373257404077 split increased to 2 itime 220001
1044 acceleration/energy drift too large 12.2732224302885
1045 56.8079617618095 split increased to 2 itime 220627
1047 acceleration/energy drift too large 4.81271719752747
1048 11.3228740008231 split increased to 2 itime 220912
1050 acceleration/energy drift too large 3.87447878159296
1051 10.8293451507620 split increased to 2 itime 221383
1053 acceleration/energy drift too large 5.26992023854901
1054 13.6633658720417 split increased to 2 itime 223028
1056 acceleration/energy drift too large 4.55885166032367
1057 15.7150206068581 split increased to 2 itime 228478
1059 Velocities reset to random values, time 45999.80
1060 acceleration/energy drift too large 4.68899252783469
1061 11.4969623789216 split increased to 2 itime 230031
1063 acceleration/energy drift too large 3.71894935396341
1064 13.8702896011761 split increased to 2 itime 230039
1066 acceleration/energy drift too large 5.81066197577871
1067 14.7086713645803 split increased to 2 itime 230131
1069 acceleration/energy drift too large 12.9775047589173
1070 67.3033797903276 split increased to 2 itime 231674
1072 acceleration/energy drift too large 2.77913922606047
1073 12.5678197461230 split increased to 4 itime 231674
1075 acceleration/energy drift too large 3.20590133189049
1076 10.5492959576413 split increased to 2 itime 233247
1078 acceleration/energy drift too large 3.05610414398999
1079 12.0900579947977 split increased to 2 itime 233562
1081 acceleration/energy drift too large 2.88486602699542
1082 19.6125556144999 split increased to 2 itime 234697
1084 acceleration/energy drift too large 3.01148604088687
1085 10.6935522342608 split increased to 2 itime 235099
1087 acceleration/energy drift too large 2.10638081681988
1088 10.8366283051455 split increased to 2 itime 237838
1090 acceleration/energy drift too large 4.92952713491473
1091 11.6684361091211 split increased to 2 itime 238585
1093 Velocities reset to random values, time 47999.80
1094 acceleration/energy drift too large 7.21492533794259
1095 12.8010011198368 split increased to 2 itime 241924
1097 acceleration/energy drift too large 4.95738912688542
1098 14.9427641999267 split increased to 2 itime 242964
1100 acceleration/energy drift too large 5.65263715961087
1101 15.2728506186217 split increased to 2 itime 243369
1103 acceleration/energy drift too large 5.60223112758211
1104 14.2774720664666 split increased to 2 itime 243506
1106 acceleration/energy drift too large 4.75963628894287
1107 10.9806253137581 split increased to 2 itime 243638
1109 acceleration/energy drift too large 6.15649019245663
1110 14.7533307317650 split increased to 2 itime 243787
1112 acceleration/energy drift too large 5.12660551264934
1113 12.1952853109267 split increased to 2 itime 243944
1115 acceleration/energy drift too large 6.11038329995401
1116 24.7509080548857 split increased to 2 itime 244108
1118 acceleration/energy drift too large 8.00892300283006
1119 20.0510330946193 split increased to 2 itime 244783
1121 acceleration/energy drift too large 3.09642709300335
1122 12.1087234656764 split increased to 2 itime 245969
1124 acceleration/energy drift too large 5.31086637503857
1125 16.2041290485040 split increased to 2 itime 246191
1127 acceleration/energy drift too large 2.78714651707087
1128 16.0413343086024 split increased to 2 itime 246386
1130 acceleration/energy drift too large 8.58558639017791
1131 33.1799985845112 split increased to 2 itime 247106
1133 acceleration/energy drift too large 3.68699369121782
1134 11.4027637890993 split increased to 2 itime 247395
1136 acceleration/energy drift too large 3.15046881309695
1137 17.2306592765123 split increased to 2 itime 248678
1139 Velocities reset to random values, time 49999.80
1140 acceleration/energy drift too large 5.46590387894613
1141 13.3773268869361 split increased to 2 itime 250995
1143 acceleration/energy drift too large 3.51492400773143
1144 11.4473208028156 split increased to 2 itime 252706
1146 acceleration/energy drift too large 3.23179322206460
1147 10.0465226493719 split increased to 2 itime 253636
1149 acceleration/energy drift too large 3.18533944039498
1150 10.8326218717861 split increased to 2 itime 254852
1152 acceleration/energy drift too large 6.30916306134863
1153 19.2201047617479 split increased to 2 itime 255716
1155 acceleration/energy drift too large 6.22279756457394
1156 18.8015833890690 split increased to 2 itime 258223
1158 acceleration/energy drift too large 6.25892603292813
1159 16.6726352776889 split increased to 2 itime 259428
1161 acceleration/energy drift too large 2.50474128600706
1162 13.2263060719779 split increased to 2 itime 259802
1164 Velocities reset to random values, time 51999.80
1165 acceleration/energy drift too large 9.69887436108203
1166 42.7700032444463 split increased to 2 itime 261389
1168 acceleration/energy drift too large 4.92657874789024
1169 15.2015454686545 split increased to 2 itime 266982
1171 Velocities reset to random values, time 53999.80
1172 acceleration/energy drift too large 4.28290698513165
1173 11.2626559291463 split increased to 2 itime 270216
1175 acceleration/energy drift too large 3.17009098471273
1176 18.2859008425981 split increased to 2 itime 270908
1178 acceleration/energy drift too large 2.88191663965288
1179 12.7129664832895 split increased to 2 itime 271940
1181 acceleration/energy drift too large 8.97953911000665
1182 26.0449926061857 split increased to 2 itime 272989
1184 acceleration/energy drift too large 5.75003682092487
1185 11.1873394140884 split increased to 2 itime 273490
1187 acceleration/energy drift too large 3.05900964176420
1188 17.9989105583477 split increased to 2 itime 275687
1190 acceleration/energy drift too large 5.26869415309939
1191 26.6464975094380 split increased to 2 itime 276139
1193 acceleration/energy drift too large 5.52160444042243
1194 28.5629386407219 split increased to 2 itime 276533
1196 acceleration/energy drift too large 3.89834398437638
1197 20.7807709706583 split increased to 2 itime 276777
1199 acceleration/energy drift too large 2.35929222026222
1200 17.6330220639635 split increased to 2 itime 277586
1202 acceleration/energy drift too large 5.92549302543821
1203 19.5824021700537 split increased to 2 itime 278607
1205 acceleration/energy drift too large 4.71335792340797
1206 13.1077127549953 split increased to 2 itime 279037
1208 acceleration/energy drift too large 4.50657794062307
1209 10.4004743921879 split increased to 2 itime 279999
1211 Velocities reset to random values, time 55999.80
1212 acceleration/energy drift too large 6.31300669977864
1213 20.4693652293443 split increased to 2 itime 281861
1215 acceleration/energy drift too large 4.42716634402676
1216 18.9502705818514 split increased to 2 itime 283971
1218 acceleration/energy drift too large 8.71768505261655
1219 18.7027501102351 split increased to 2 itime 284880
1221 acceleration/energy drift too large 3.01831173965245
1222 13.1914074345964 split increased to 2 itime 288434
1224 acceleration/energy drift too large 12.7044713738884
1225 64.1380603119273 split increased to 2 itime 289056
1227 Velocities reset to random values, time 57999.80
1228 acceleration/energy drift too large 6.05774672607343
1229 18.6687610707199 split increased to 2 itime 290218
1231 acceleration/energy drift too large 3.81058126314949
1232 17.3394360112247 split increased to 2 itime 291486
1234 acceleration/energy drift too large 2.10302834353525
1235 10.7492353405089 split increased to 2 itime 291877
1237 acceleration/energy drift too large 8.43843898824744
1238 35.3222359656586 split increased to 2 itime 292547
1240 acceleration/energy drift too large 2.48813703262112
1241 11.0771824142261 split increased to 2 itime 293442
1243 acceleration/energy drift too large 4.21427453721844
1244 13.5045095846096 split increased to 2 itime 294765
1246 acceleration/energy drift too large 11.9678880049237
1247 73.7514462316036 split increased to 2 itime 296397
1249 acceleration/energy drift too large 2.25248980875874
1250 11.3636190035195 split increased to 4 itime 296397
1252 acceleration/energy drift too large 6.42465597627872
1253 20.2067456358300 split increased to 2 itime 297259
1255 acceleration/energy drift too large 9.56793280863025
1256 39.7068406493567 split increased to 2 itime 297884
1258 Velocities reset to random values, time 59999.80
1259 REMD synchro at 300000
1260 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1262 REMD gather times= 97.6328125000000 0.000000000000000E+000
1263 REMD writing rst time= 3.906250000000000E-003
1264 REMD writing traj time= 0.000000000000000E+000
1266 ACC 1 250.00000 0.66667 3
1267 ACC 2 260.00000 0.66667 3
1268 ACC 3 270.00000 0.33333 3
1269 ACC 4 280.00000 0.66667 3
1270 ACC 5 290.00000 0.66667 3
1271 ACC 6 300.00000 0.66667 3
1272 ACC 7 310.00000 1.00000 3
1273 ACC 8 320.00000 0.33333 3
1274 ACC 9 330.00000 0.66667 3
1275 ACC 10 340.00000 0.33333 3
1276 ACC 11 350.00000 0.66667 3
1277 ACC 12 360.00000 1.00000 3
1278 ACC 13 370.00000 1.00000 3
1279 ACC 14 380.00000 0.66667 3
1280 ACC 15 390.00000 1.00000 3
1281 REMD scatter time= 0.000000000000000E+000
1282 REMD exchange time= 3.906250000000000E-003
1283 acceleration/energy drift too large 4.74653703100026
1284 14.4961096534702 split increased to 2 itime 301817
1286 acceleration/energy drift too large 7.79294451616467
1287 20.2605284316772 split increased to 2 itime 301856
1289 acceleration/energy drift too large 3.22683717777622
1290 10.6507223254463 split increased to 2 itime 302334
1292 acceleration/energy drift too large 3.37558102706251
1293 15.7899899006103 split increased to 2 itime 302786
1295 acceleration/energy drift too large 9.26967582884234
1296 40.5509422466356 split increased to 2 itime 302927
1298 acceleration/energy drift too large 5.59396035020687
1299 14.5198444548831 split increased to 2 itime 306770
1301 acceleration/energy drift too large 3.81431259225134
1302 10.0467368891205 split increased to 2 itime 308593
1304 acceleration/energy drift too large 4.02776551332654
1305 11.2812309617975 split increased to 2 itime 309015
1307 acceleration/energy drift too large 2.40010355334840
1308 15.3736922789987 split increased to 2 itime 309336
1310 Velocities reset to random values, time 61999.80
1311 acceleration/energy drift too large 10.0426638739962
1312 44.1413156188282 split increased to 2 itime 310607
1314 acceleration/energy drift too large 5.74393443355665
1315 16.9775995733477 split increased to 2 itime 310768
1317 acceleration/energy drift too large 2.13155020622275
1318 11.1737821320008 split increased to 2 itime 313941
1320 acceleration/energy drift too large 2.56042198313778
1321 14.4427752323447 split increased to 2 itime 314099
1323 acceleration/energy drift too large 2.69219157590331
1324 12.0399825642012 split increased to 2 itime 317072
1326 acceleration/energy drift too large 4.65603573742887
1327 14.5882500375727 split increased to 2 itime 317086
1329 acceleration/energy drift too large 2.90391207842248
1330 17.1380162404347 split increased to 2 itime 318942
1332 acceleration/energy drift too large 2.47746229834933
1333 15.9575194574532 split increased to 2 itime 319238
1335 Velocities reset to random values, time 63999.80
1336 acceleration/energy drift too large 4.20284179212565
1337 12.8997545432308 split increased to 2 itime 320525
1339 acceleration/energy drift too large 1.59701709664048
1340 11.1668861471805 split increased to 2 itime 320596
1342 acceleration/energy drift too large 8.34237184387572
1343 32.0298188717333 split increased to 2 itime 322320
1345 acceleration/energy drift too large 5.22605080463165
1346 12.5692654377719 split increased to 2 itime 322900
1348 acceleration/energy drift too large 4.76944857336988
1349 10.6149403068381 split increased to 2 itime 323261
1351 acceleration/energy drift too large 5.56269874546165
1352 16.3368748314025 split increased to 2 itime 325685
1354 acceleration/energy drift too large 2.57593305191987
1355 10.1350815779999 split increased to 2 itime 326332
1357 acceleration/energy drift too large 4.32574893165141
1358 15.0650563248663 split increased to 2 itime 327307
1360 Velocities reset to random values, time 65999.80
1361 acceleration/energy drift too large 5.12058216374403
1362 15.0524512452061 split increased to 2 itime 331794
1364 acceleration/energy drift too large 4.24993209532194
1365 12.7863340178675 split increased to 2 itime 332535
1367 acceleration/energy drift too large 5.17274241673191
1368 29.6883952022451 split increased to 2 itime 332829
1370 Velocities reset to random values, time 67999.80
1371 acceleration/energy drift too large 5.15213827178948
1372 16.2695456739890 split increased to 2 itime 344204
1374 acceleration/energy drift too large 4.07124029064840
1375 10.0726478693486 split increased to 2 itime 345745
1377 acceleration/energy drift too large 5.25616946588270
1378 16.5593491116070 split increased to 2 itime 346209
1380 acceleration/energy drift too large 4.52521476440034
1381 13.7603784691467 split increased to 2 itime 348191
1383 acceleration/energy drift too large 2.20397750980659
1384 14.2824377234908 split increased to 2 itime 348308
1386 acceleration/energy drift too large 4.58559572673012
1387 25.4467679743356 split increased to 2 itime 348309
1389 acceleration/energy drift too large 5.37796800293809
1390 14.7171658034760 split increased to 2 itime 348729
1392 acceleration/energy drift too large 6.96841188002727
1393 20.5603681985924 split increased to 2 itime 348803
1395 acceleration/energy drift too large 10.2087258449308
1396 55.4899463957382 split increased to 2 itime 348906
1398 acceleration/energy drift too large 2.48444312235286
1399 13.6864604356034 split increased to 4 itime 348906
1401 Velocities reset to random values, time 69999.80
1402 acceleration/energy drift too large 2.85042276529144
1403 14.8938570559057 split increased to 2 itime 354678
1405 acceleration/energy drift too large 6.18739217325295
1406 23.0015837792323 split increased to 2 itime 354876
1408 acceleration/energy drift too large 5.45728095297666
1409 14.8425785080493 split increased to 2 itime 355510
1411 acceleration/energy drift too large 3.25343752548132
1412 19.7451451873440 split increased to 2 itime 355527
1414 acceleration/energy drift too large 9.50833446953568
1415 46.3578058378884 split increased to 2 itime 356093
1417 acceleration/energy drift too large 3.83231910207820
1418 10.3744572450315 split increased to 2 itime 357966
1420 acceleration/energy drift too large 5.36318616680579
1421 25.8391892864297 split increased to 2 itime 358925
1423 Velocities reset to random values, time 71999.80
1424 acceleration/energy drift too large 2.90973210361151
1425 17.1476770308735 split increased to 2 itime 362329
1427 acceleration/energy drift too large 7.84096878915784
1428 28.2417052063377 split increased to 2 itime 362901
1430 acceleration/energy drift too large 4.65399675194030
1431 15.3778785409094 split increased to 2 itime 363831
1433 acceleration/energy drift too large 4.42167898696085
1434 11.6821277965135 split increased to 2 itime 364639
1436 acceleration/energy drift too large 5.58769738163232
1437 13.8114588181142 split increased to 2 itime 365283
1439 acceleration/energy drift too large 5.36183328656027
1440 24.7726051738871 split increased to 2 itime 365598
1442 acceleration/energy drift too large 7.76409936436296
1443 21.4255424312454 split increased to 2 itime 366491
1445 acceleration/energy drift too large 5.26867064214734
1446 13.7162739685569 split increased to 2 itime 367022
1448 acceleration/energy drift too large 6.44305467339040
1449 14.8511611437300 split increased to 2 itime 368324
1451 Velocities reset to random values, time 73999.80
1452 acceleration/energy drift too large 5.92956625141245
1453 43.0606284961055 split increased to 2 itime 372219
1455 acceleration/energy drift too large 5.52315712685407
1456 19.5387265522369 split increased to 2 itime 374563
1458 acceleration/energy drift too large 3.43899288073537
1459 11.7659324369125 split increased to 2 itime 375728
1461 acceleration/energy drift too large 4.84475825646286
1462 13.7764264719732 split increased to 2 itime 375734
1464 acceleration/energy drift too large 5.04884009027345
1465 20.8502560117513 split increased to 2 itime 377660
1467 acceleration/energy drift too large 3.19584780538516
1468 13.5310421768747 split increased to 2 itime 378505
1470 acceleration/energy drift too large 4.86305094892220
1471 14.6269658258019 split increased to 2 itime 379341
1473 acceleration/energy drift too large 4.94460215789803
1474 12.0931183043119 split increased to 2 itime 379428
1476 Velocities reset to random values, time 75999.80
1477 acceleration/energy drift too large 5.88913271427792
1478 16.3185944028214 split increased to 2 itime 380389
1480 acceleration/energy drift too large 5.65360772929155
1481 17.8954382079814 split increased to 2 itime 381485
1483 acceleration/energy drift too large 5.09433865261189
1484 13.3427607674305 split increased to 2 itime 381962
1486 acceleration/energy drift too large 5.26599516519153
1487 14.1947085510483 split increased to 2 itime 382105
1489 acceleration/energy drift too large 4.27415700797396
1490 13.6537837615552 split increased to 2 itime 382808
1492 acceleration/energy drift too large 5.40570975007213
1493 14.5138206458984 split increased to 2 itime 383030
1495 acceleration/energy drift too large 4.51403786035482
1496 29.3042018229721 split increased to 2 itime 383323
1498 acceleration/energy drift too large 1.32865766422276
1499 13.1091147284460 split increased to 2 itime 383324
1501 acceleration/energy drift too large 7.16233616985799
1502 22.6467833861321 split increased to 2 itime 383440
1504 acceleration/energy drift too large 4.52262483069645
1505 12.3507725155107 split increased to 2 itime 388153
1507 acceleration/energy drift too large 3.66329581123763
1508 16.0333805023704 split increased to 2 itime 389074
1510 Velocities reset to random values, time 77999.80
1511 acceleration/energy drift too large 5.74824505189952
1512 12.9411508192371 split increased to 2 itime 390419
1514 acceleration/energy drift too large 2.47600976432689
1515 13.8687791291948 split increased to 2 itime 391173
1517 acceleration/energy drift too large 2.33220132956298
1518 12.4915751738750 split increased to 2 itime 391613
1520 acceleration/energy drift too large 2.28382221720213
1521 11.9157019923583 split increased to 2 itime 392040
1523 acceleration/energy drift too large 5.89903328416914
1524 13.3085683449634 split increased to 2 itime 393620
1526 acceleration/energy drift too large 5.20809103877739
1527 13.1947744000292 split increased to 2 itime 394001
1529 acceleration/energy drift too large 7.31882779213365
1530 17.3734689082338 split increased to 2 itime 394245
1532 acceleration/energy drift too large 2.29770061373230
1533 10.5221353308330 split increased to 2 itime 394931
1535 acceleration/energy drift too large 6.66221571906720
1536 19.2388256450955 split increased to 2 itime 397376
1538 acceleration/energy drift too large 5.06656286941232
1539 13.1441434892435 split increased to 2 itime 398362
1541 acceleration/energy drift too large 2.35865642825049
1542 15.2514475652846 split increased to 2 itime 398909
1544 acceleration/energy drift too large 3.10808383543609
1545 11.8705551801477 split increased to 2 itime 398993
1547 acceleration/energy drift too large 2.59118694266504
1548 14.7477344312607 split increased to 2 itime 399080
1550 Velocities reset to random values, time 79999.80
1551 REMD synchro at 400000
1552 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1554 REMD gather times= 129.925781250000 0.000000000000000E+000
1555 REMD writing rst time= 0.000000000000000E+000
1556 REMD writing traj time= 3.906250000000000E-003
1558 ACC 1 250.00000 0.50000 4
1559 ACC 2 260.00000 0.50000 4
1560 ACC 3 270.00000 0.25000 4
1561 ACC 4 280.00000 0.50000 4
1562 ACC 5 290.00000 0.50000 4
1563 ACC 6 300.00000 0.75000 4
1564 ACC 7 310.00000 0.75000 4
1565 ACC 8 320.00000 0.25000 4
1566 ACC 9 330.00000 0.50000 4
1567 ACC 10 340.00000 0.50000 4
1568 ACC 11 350.00000 0.75000 4
1569 ACC 12 360.00000 1.00000 4
1570 ACC 13 370.00000 1.00000 4
1571 ACC 14 380.00000 0.75000 4
1572 ACC 15 390.00000 1.00000 4
1573 REMD scatter time= 0.000000000000000E+000
1574 REMD exchange time= 3.906250000000000E-003
1575 acceleration/energy drift too large 5.11061343451897
1576 12.6762882631184 split increased to 2 itime 401135
1578 acceleration/energy drift too large 3.30732311257863
1579 18.5484258103036 split increased to 2 itime 403015
1581 acceleration/energy drift too large 2.71752742304277
1582 13.0195883684556 split increased to 2 itime 403523
1584 acceleration/energy drift too large 6.33609205293826
1585 27.7659185130186 split increased to 2 itime 403836
1587 acceleration/energy drift too large 2.19948474320004
1588 10.5479060502446 split increased to 2 itime 404932
1590 acceleration/energy drift too large 6.46239265103868
1591 16.8963695502868 split increased to 2 itime 405389
1593 acceleration/energy drift too large 3.76078390863811
1594 10.3644593403161 split increased to 2 itime 405701
1596 acceleration/energy drift too large 4.28617695927949
1597 10.9699640550932 split increased to 2 itime 406213
1599 acceleration/energy drift too large 4.39013645566034
1600 19.8223488236473 split increased to 2 itime 406845
1602 acceleration/energy drift too large 8.66175598231922
1603 24.6498263090524 split increased to 2 itime 407678
1605 acceleration/energy drift too large 5.12977947609520
1606 11.7671156124732 split increased to 2 itime 409351
1608 Velocities reset to random values, time 81999.80
1609 acceleration/energy drift too large 6.22284630174127
1610 11.4025991035611 split increased to 2 itime 410687
1612 acceleration/energy drift too large 4.31085688679568
1613 12.3248449695206 split increased to 2 itime 411142
1615 acceleration/energy drift too large 2.33167803048749
1616 10.7509374705099 split increased to 2 itime 411882
1618 acceleration/energy drift too large 6.90011729083356
1619 18.8034345224998 split increased to 2 itime 412024
1621 acceleration/energy drift too large 2.63019483905697
1622 19.5851555203900 split increased to 2 itime 412504
1624 acceleration/energy drift too large 4.85532308943637
1625 12.0182830630077 split increased to 2 itime 413316
1627 acceleration/energy drift too large 4.29246354871446
1628 11.8856067831948 split increased to 2 itime 413931
1630 acceleration/energy drift too large 4.53840861400948
1631 17.1238981723967 split increased to 2 itime 414035
1633 acceleration/energy drift too large 5.84783872870902
1634 19.5279803825499 split increased to 2 itime 414164
1636 acceleration/energy drift too large 4.82099367727505
1637 25.1276989894918 split increased to 2 itime 415060
1639 acceleration/energy drift too large 2.33431852584656
1640 16.8733285222135 split increased to 2 itime 416187
1642 acceleration/energy drift too large 6.46353480170789
1643 19.7644890852479 split increased to 2 itime 417008
1645 acceleration/energy drift too large 4.51326910594791
1646 17.0610980702080 split increased to 2 itime 417355
1648 acceleration/energy drift too large 5.40434312564802
1649 26.7016838119556 split increased to 2 itime 419158
1651 acceleration/energy drift too large 6.10329002472998
1652 14.1290122828212 split increased to 2 itime 419516
1654 Velocities reset to random values, time 83999.80
1655 acceleration/energy drift too large 4.31973832865928
1656 17.8004480483302 split increased to 2 itime 420284
1658 acceleration/energy drift too large 5.45537840621313
1659 19.6062506444591 split increased to 2 itime 421590
1661 acceleration/energy drift too large 8.54726150153755
1662 32.5371884312401 split increased to 2 itime 421974
1664 acceleration/energy drift too large 6.08987013233523
1665 12.5654017126875 split increased to 2 itime 422063
1667 acceleration/energy drift too large 3.88492805905722
1668 15.8024635337514 split increased to 2 itime 422920
1670 acceleration/energy drift too large 5.10437571940544
1671 25.0579057698207 split increased to 2 itime 424792
1673 acceleration/energy drift too large 7.03032558836901
1674 22.3036698948097 split increased to 2 itime 425588
1676 acceleration/energy drift too large 4.90739065440440
1677 10.4721867156118 split increased to 2 itime 426238
1679 acceleration/energy drift too large 6.52602620730483
1680 14.8909415052468 split increased to 2 itime 426728
1682 acceleration/energy drift too large 5.98175407128341
1683 20.5144724858188 split increased to 2 itime 427133
1685 acceleration/energy drift too large 5.10307921162576
1686 16.1999087201499 split increased to 2 itime 429274
1688 acceleration/energy drift too large 4.68771747446478
1689 10.6026381069787 split increased to 2 itime 429725
1691 Velocities reset to random values, time 85999.80
1692 acceleration/energy drift too large 12.6960614236824
1693 49.1823031344523 split increased to 2 itime 430292
1695 acceleration/energy drift too large 3.60707722689840
1696 10.3837817025541 split increased to 2 itime 430371
1698 acceleration/energy drift too large 3.25830209541275
1699 13.2600823276660 split increased to 2 itime 431345
1701 acceleration/energy drift too large 3.39585701881609
1702 10.5475027294959 split increased to 2 itime 431840
1704 acceleration/energy drift too large 8.39217844762826
1705 35.0116353388863 split increased to 2 itime 433658
1707 acceleration/energy drift too large 4.01791306725080
1708 18.2215087917765 split increased to 2 itime 433659
1710 acceleration/energy drift too large 5.34092845799762
1711 23.5124086621844 split increased to 2 itime 433880
1713 acceleration/energy drift too large 3.92402082131598
1714 10.2127482571078 split increased to 2 itime 435523
1716 acceleration/energy drift too large 5.38937790628387
1717 14.9119444104233 split increased to 2 itime 435759
1719 acceleration/energy drift too large 4.42427788308877
1720 20.7268692385256 split increased to 2 itime 436040
1722 acceleration/energy drift too large 4.82817887745515
1723 13.8918218665531 split increased to 2 itime 437558
1725 acceleration/energy drift too large 4.90300010811251
1726 27.3609081366820 split increased to 2 itime 438594
1728 Velocities reset to random values, time 87999.80
1729 acceleration/energy drift too large 5.28670832167430
1730 12.2281201077977 split increased to 2 itime 441931
1732 acceleration/energy drift too large 6.49591111748349
1733 11.9031252741567 split increased to 2 itime 442533
1735 acceleration/energy drift too large 6.25475058386385
1736 25.6151934481788 split increased to 2 itime 444106
1738 acceleration/energy drift too large 4.52592848420134
1739 13.2140037342282 split increased to 2 itime 445550
1741 acceleration/energy drift too large 6.07212996310294
1742 14.6781192246878 split increased to 2 itime 445676
1744 acceleration/energy drift too large 2.80512745936832
1745 11.5060826542009 split increased to 2 itime 447651
1747 acceleration/energy drift too large 6.24756002209494
1748 23.5621147825419 split increased to 2 itime 447694
1750 acceleration/energy drift too large 4.15861406700537
1751 16.3987321864479 split increased to 2 itime 448009
1753 acceleration/energy drift too large 5.20226235832301
1754 10.7247053817557 split increased to 2 itime 448548
1756 acceleration/energy drift too large 4.85383700477519
1757 13.0233505650366 split increased to 2 itime 449279
1759 Velocities reset to random values, time 89999.80
1760 acceleration/energy drift too large 3.51797917116977
1761 10.8955375010004 split increased to 2 itime 451736
1763 acceleration/energy drift too large 5.65226369635506
1764 10.3299455197518 split increased to 2 itime 451863
1766 acceleration/energy drift too large 2.15100576006334
1767 10.8596467679583 split increased to 2 itime 452671
1769 acceleration/energy drift too large 6.12885156720130
1770 15.9790310236215 split increased to 2 itime 454665
1772 acceleration/energy drift too large 2.39374156646898
1773 14.2501891512812 split increased to 2 itime 455404
1775 acceleration/energy drift too large 6.27439286786460
1776 10.9750959098752 split increased to 2 itime 455750
1778 acceleration/energy drift too large 4.12817220451532
1779 12.4544838359192 split increased to 2 itime 456506
1781 acceleration/energy drift too large 2.18053048961733
1782 12.0130069851409 split increased to 2 itime 458158
1784 acceleration/energy drift too large 9.87629172788394
1785 44.6582593158087 split increased to 2 itime 458219
1787 acceleration/energy drift too large 3.47319198122790
1788 13.2534964334002 split increased to 2 itime 458252
1790 Velocities reset to random values, time 91999.80
1791 acceleration/energy drift too large 7.02423900924881
1792 21.5527013430013 split increased to 2 itime 460378
1794 acceleration/energy drift too large 4.71945508631981
1795 14.2496205191637 split increased to 2 itime 462266
1797 acceleration/energy drift too large 4.54705245447910
1798 10.9172622606431 split increased to 2 itime 463862
1800 acceleration/energy drift too large 5.78703756262989
1801 11.3302491782032 split increased to 2 itime 465475
1803 acceleration/energy drift too large 3.89063033770301
1804 14.4233856777009 split increased to 2 itime 466792
1806 acceleration/energy drift too large 3.99688747537146
1807 14.9878089882256 split increased to 2 itime 467626
1809 acceleration/energy drift too large 4.32413291563623
1810 10.1718861498166 split increased to 2 itime 468236
1812 acceleration/energy drift too large 3.98509021323454
1813 11.7826777728994 split increased to 2 itime 468389
1815 acceleration/energy drift too large 10.1464104273359
1816 48.7681491536489 split increased to 2 itime 468918
1818 Velocities reset to random values, time 93999.80
1819 acceleration/energy drift too large 4.86613936943603
1820 18.3132804898443 split increased to 2 itime 470376
1822 acceleration/energy drift too large 3.98714623316026
1823 11.0698303331868 split increased to 2 itime 470908
1825 acceleration/energy drift too large 6.62831604728312
1826 36.4805471348338 split increased to 2 itime 471810
1828 acceleration/energy drift too large 4.60853781155378
1829 22.9066776441411 split increased to 2 itime 472259
1831 acceleration/energy drift too large 3.49590535846335
1832 10.4338408307509 split increased to 2 itime 472456
1834 acceleration/energy drift too large 2.34004076744622
1835 15.9758696476486 split increased to 2 itime 473520
1837 acceleration/energy drift too large 5.06863230167286
1838 11.4729369685476 split increased to 2 itime 473986
1840 acceleration/energy drift too large 9.40053480341076
1841 25.8170022706007 split increased to 2 itime 478842
1843 Velocities reset to random values, time 95999.80
1844 acceleration/energy drift too large 4.17974382314440
1845 15.1054815276154 split increased to 2 itime 480873
1847 acceleration/energy drift too large 4.28547242828707
1848 23.8327738570182 split increased to 2 itime 480981
1850 acceleration/energy drift too large 4.41730348729905
1851 12.8143764568801 split increased to 2 itime 481744
1853 acceleration/energy drift too large 2.29803000183096
1854 11.5941071493627 split increased to 2 itime 485037
1856 acceleration/energy drift too large 4.90596696578139
1857 15.1846360911404 split increased to 2 itime 485666
1859 acceleration/energy drift too large 5.63749678716790
1860 19.6654681429800 split increased to 2 itime 486479
1862 acceleration/energy drift too large 8.43706781127981
1863 23.7723606001725 split increased to 2 itime 487014
1865 acceleration/energy drift too large 7.66545458724698
1866 17.0248186037216 split increased to 2 itime 488881
1868 Velocities reset to random values, time 97999.80
1869 acceleration/energy drift too large 4.31780779411841
1870 15.0031465249818 split increased to 2 itime 493900
1872 acceleration/energy drift too large 4.21032311619180
1873 12.1958796697122 split increased to 2 itime 493947
1875 acceleration/energy drift too large 4.79088892698944
1876 14.7868572050007 split increased to 2 itime 494400
1878 acceleration/energy drift too large 3.62481815209525
1879 10.6418292867908 split increased to 2 itime 495518
1881 acceleration/energy drift too large 10.5780597457274
1882 54.8082107813631 split increased to 2 itime 496098
1884 acceleration/energy drift too large 2.43518761761194
1885 12.3266628353730 split increased to 2 itime 496806
1887 Velocities reset to random values, time 99999.80
1888 REMD synchro at 500000
1889 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1891 REMD gather times= 162.593750000000 0.000000000000000E+000
1892 REMD writing rst time= 3.906250000000000E-003
1893 REMD writing traj time= 0.000000000000000E+000
1895 ACC 1 250.00000 0.40000 5
1896 ACC 2 260.00000 0.40000 5
1897 ACC 3 270.00000 0.20000 5
1898 ACC 4 280.00000 0.60000 5
1899 ACC 5 290.00000 0.40000 5
1900 ACC 6 300.00000 0.80000 5
1901 ACC 7 310.00000 0.80000 5
1902 ACC 8 320.00000 0.40000 5
1903 ACC 9 330.00000 0.40000 5
1904 ACC 10 340.00000 0.60000 5
1905 ACC 11 350.00000 0.80000 5
1906 ACC 12 360.00000 1.00000 5
1907 ACC 13 370.00000 1.00000 5
1908 ACC 14 380.00000 0.80000 5
1909 ACC 15 390.00000 1.00000 5
1910 REMD scatter time= 0.000000000000000E+000
1911 REMD exchange time= 3.906250000000000E-003
1912 acceleration/energy drift too large 7.15090197406555
1913 14.0645720430171 split increased to 2 itime 501736
1915 acceleration/energy drift too large 3.58024087776764
1916 10.0464644268008 split increased to 2 itime 502924
1918 acceleration/energy drift too large 7.65617221324492
1919 22.8151985448608 split increased to 2 itime 505020
1921 acceleration/energy drift too large 4.36782292575687
1922 10.8270829292355 split increased to 2 itime 506199
1924 acceleration/energy drift too large 3.27854208757455
1925 11.8549107657839 split increased to 2 itime 506365
1927 acceleration/energy drift too large 7.47767649023221
1928 19.5100383710146 split increased to 2 itime 506539
1930 acceleration/energy drift too large 2.64689822516528
1931 10.0704019912687 split increased to 2 itime 506750
1933 acceleration/energy drift too large 4.49944382750580
1934 14.4739559078128 split increased to 2 itime 508498
1936 acceleration/energy drift too large 6.15888973930567
1937 19.3377744191351 split increased to 2 itime 509360
1939 acceleration/energy drift too large 2.77784289725985
1940 14.1436420983081 split increased to 2 itime 509561
1942 acceleration/energy drift too large 3.99007158454701
1943 11.9182554245637 split increased to 2 itime 509577
1945 acceleration/energy drift too large 5.74501099449596
1946 11.6901196601102 split increased to 2 itime 509735
1948 acceleration/energy drift too large 5.88040936301462
1949 11.6573588186665 split increased to 2 itime 509802
1951 acceleration/energy drift too large 6.26011408290629
1952 13.7386167556546 split increased to 2 itime 509874
1954 Velocities reset to random values, time 101999.80
1955 acceleration/energy drift too large 4.21125761457524
1956 12.1983952189330 split increased to 2 itime 518342
1958 Velocities reset to random values, time 103999.80
1959 acceleration/energy drift too large 3.61072431946663
1960 13.9585517990033 split increased to 2 itime 520671
1962 acceleration/energy drift too large 3.65496522276421
1963 18.9283304896629 split increased to 2 itime 521009
1965 acceleration/energy drift too large 1.41738129376700
1966 10.3398661922129 split increased to 2 itime 523905
1968 acceleration/energy drift too large 6.48253235903706
1969 16.3191661155539 split increased to 2 itime 525276
1971 acceleration/energy drift too large 3.43333478825362
1972 10.8020506014827 split increased to 2 itime 526002
1974 acceleration/energy drift too large 4.41089903756250
1975 11.4984319793774 split increased to 2 itime 527200
1977 acceleration/energy drift too large 5.33393294222631
1978 31.6717702287395 split increased to 2 itime 527297
1980 acceleration/energy drift too large 4.26370786243276
1981 21.2369359082720 split increased to 2 itime 528303
1983 Velocities reset to random values, time 105999.80
1984 acceleration/energy drift too large 6.31675814665906
1985 20.7008860997452 split increased to 2 itime 531317
1987 acceleration/energy drift too large 4.10085352194936
1988 13.9638540550746 split increased to 2 itime 532031
1990 acceleration/energy drift too large 8.12110006401335
1991 14.9060491176364 split increased to 2 itime 532506
1993 acceleration/energy drift too large 5.26138837806396
1994 12.9617736032603 split increased to 2 itime 532938
1996 acceleration/energy drift too large 6.34915258620975
1997 27.0294550968473 split increased to 2 itime 533537
1999 acceleration/energy drift too large 5.39843812694689
2000 32.0670035331437 split increased to 2 itime 533851
2002 acceleration/energy drift too large 8.43388808958597
2003 31.0332982252897 split increased to 2 itime 535975
2005 acceleration/energy drift too large 3.98664727400218
2006 12.8690286732409 split increased to 2 itime 536047
2008 acceleration/energy drift too large 5.65886765195689
2009 15.0566216784200 split increased to 2 itime 536450
2011 acceleration/energy drift too large 3.43991802845328
2012 16.2062307664002 split increased to 2 itime 536552
2014 acceleration/energy drift too large 5.01547110121234
2015 15.1667229493659 split increased to 2 itime 539720
2017 Velocities reset to random values, time 107999.80
2018 acceleration/energy drift too large 7.87448028222108
2019 27.3989366754223 split increased to 2 itime 540471
2021 acceleration/energy drift too large 5.77902010974629
2022 11.9748763076863 split increased to 2 itime 541051
2024 acceleration/energy drift too large 5.33699347798072
2025 13.9892075498337 split increased to 2 itime 541208
2027 acceleration/energy drift too large 9.38682500375998
2028 31.9222899071623 split increased to 2 itime 544767
2030 acceleration/energy drift too large 3.63209847135860
2031 11.1359345510231 split increased to 2 itime 546355
2033 acceleration/energy drift too large 7.35214171932488
2034 23.1829772959672 split increased to 2 itime 546405
2036 acceleration/energy drift too large 2.62828269325847
2037 13.1883616551442 split increased to 4 itime 546405
2039 acceleration/energy drift too large 7.93893383040352
2040 26.4213327538757 split increased to 2 itime 548348
2042 acceleration/energy drift too large 5.92571275280044
2043 10.8901953566925 split increased to 2 itime 548349
2045 acceleration/energy drift too large 7.83055542072847
2046 17.6110503066646 split increased to 2 itime 548782
2048 acceleration/energy drift too large 4.79160474831111
2049 10.1288108532966 split increased to 2 itime 549821
2051 Velocities reset to random values, time 109999.80
2052 acceleration/energy drift too large 12.3862301115242
2053 70.0068520721199 split increased to 2 itime 552933
2055 acceleration/energy drift too large 7.07204517663503
2056 33.2502250959477 split increased to 2 itime 553121
2058 acceleration/energy drift too large 2.67288482498129
2059 18.1086121852243 split increased to 2 itime 555413
2061 acceleration/energy drift too large 7.73211446626071
2062 28.0986147299517 split increased to 2 itime 556193
2064 acceleration/energy drift too large 6.27120131512814
2065 16.6056621058615 split increased to 2 itime 556431
2067 acceleration/energy drift too large 6.53545401145014
2068 17.3181702214668 split increased to 2 itime 557186
2070 acceleration/energy drift too large 2.47596547907026
2071 10.4208805035151 split increased to 2 itime 557252
2073 acceleration/energy drift too large 5.02568288497151
2074 16.0846477484121 split increased to 2 itime 557615
2076 acceleration/energy drift too large 5.07857505966143
2077 13.2435574291324 split increased to 2 itime 558569
2079 acceleration/energy drift too large 3.86205116364816
2080 12.9721389775296 split increased to 2 itime 559280
2082 Velocities reset to random values, time 111999.80
2083 acceleration/energy drift too large 2.99030253767552
2084 13.9266456705530 split increased to 2 itime 562241
2086 acceleration/energy drift too large 3.38108237836890
2087 10.7653768653146 split increased to 2 itime 562501
2089 acceleration/energy drift too large 5.54353967446682
2090 22.1760458471457 split increased to 2 itime 562868
2092 acceleration/energy drift too large 5.21104323841252
2093 17.3041008048135 split increased to 2 itime 563785
2095 acceleration/energy drift too large 2.84510021935849
2096 23.6072311408185 split increased to 2 itime 564119
2098 acceleration/energy drift too large 4.58382816243769
2099 15.8429116750557 split increased to 2 itime 565004
2101 acceleration/energy drift too large 5.81288732478330
2102 15.2971118703362 split increased to 2 itime 565368
2104 acceleration/energy drift too large 5.62161271126533
2105 14.5412071734199 split increased to 2 itime 565424
2107 acceleration/energy drift too large 7.19595325174469
2108 21.4820865381036 split increased to 2 itime 565650
2110 acceleration/energy drift too large 6.63418224917685
2111 26.1868011849154 split increased to 2 itime 565762
2113 acceleration/energy drift too large 3.70944257010536
2114 11.1219440765609 split increased to 2 itime 566604
2116 acceleration/energy drift too large 4.30092461424052
2117 16.9825164511491 split increased to 2 itime 566939
2119 acceleration/energy drift too large 6.02749697911174
2120 11.0830550784154 split increased to 2 itime 567105
2122 acceleration/energy drift too large 3.51986092433453
2123 10.6109347338683 split increased to 2 itime 568492
2125 acceleration/energy drift too large 4.82972775258408
2126 15.2723308027605 split increased to 2 itime 569074
2128 acceleration/energy drift too large 4.65679985304098
2129 11.4933886483429 split increased to 2 itime 569284
2131 Velocities reset to random values, time 113999.80
2132 acceleration/energy drift too large 7.54941569471367
2133 31.7275370125797 split increased to 2 itime 571717
2135 acceleration/energy drift too large 6.96021050632536
2136 28.2899032577741 split increased to 2 itime 575246
2138 acceleration/energy drift too large 1.33892218407015
2139 10.4798611409334 split increased to 2 itime 577089
2141 acceleration/energy drift too large 4.10393752413878
2142 12.3270904550999 split increased to 2 itime 577239
2144 Velocities reset to random values, time 115999.80
2145 acceleration/energy drift too large 6.13119094094969
2146 11.8910217358431 split increased to 2 itime 580132
2148 acceleration/energy drift too large 6.83157967442031
2149 15.3896659364549 split increased to 2 itime 580432
2151 acceleration/energy drift too large 3.41820888656590
2152 26.1116834284304 split increased to 2 itime 580849
2154 acceleration/energy drift too large 5.14458270353948
2155 34.3642167393162 split increased to 2 itime 581943
2157 acceleration/energy drift too large 4.90600604587959
2158 32.4464514126978 split increased to 2 itime 583317
2160 acceleration/energy drift too large 6.65296034490271
2161 15.0961602600649 split increased to 2 itime 583699
2163 acceleration/energy drift too large 6.57457922976373
2164 13.4640735150194 split increased to 2 itime 584021
2166 acceleration/energy drift too large 3.56987537864550
2167 10.1330415993246 split increased to 2 itime 584406
2169 acceleration/energy drift too large 4.88552779689805
2170 19.8088871890450 split increased to 2 itime 584812
2172 acceleration/energy drift too large 5.83075372970270
2173 16.9227659906254 split increased to 2 itime 587573
2175 acceleration/energy drift too large 13.1778968169276
2176 73.5571946789578 split increased to 2 itime 589169
2178 acceleration/energy drift too large 6.50616864134724
2179 21.0998129265571 split increased to 2 itime 589630
2181 acceleration/energy drift too large 5.39713503574611
2182 14.8319054963819 split increased to 2 itime 589900
2184 Velocities reset to random values, time 117999.80
2185 acceleration/energy drift too large 9.01168976147967
2186 27.1161604695109 split increased to 2 itime 591096
2188 acceleration/energy drift too large 4.83160333108601
2189 13.9773223246657 split increased to 2 itime 592353
2191 acceleration/energy drift too large 4.76209370814736
2192 11.5022939522272 split increased to 2 itime 593561
2194 acceleration/energy drift too large 6.11807636921755
2195 13.7212306054072 split increased to 2 itime 596686
2197 acceleration/energy drift too large 6.78895961337294
2198 11.4897414315954 split increased to 2 itime 598478
2200 acceleration/energy drift too large 4.12692973924663
2201 15.2879214505011 split increased to 2 itime 598751
2203 acceleration/energy drift too large 5.99453570163047
2204 15.5054024061990 split increased to 2 itime 599208
2206 acceleration/energy drift too large 4.23273541452622
2207 11.0888322396737 split increased to 2 itime 599497
2209 Velocities reset to random values, time 119999.80
2210 REMD synchro at 600000
2211 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
2213 REMD gather times= 195.035156250000 0.000000000000000E+000
2214 REMD writing rst time= 3.906250000000000E-003
2215 REMD writing traj time= 0.000000000000000E+000
2217 ACC 1 250.00000 0.33333 6
2218 ACC 2 260.00000 0.33333 6
2219 ACC 3 270.00000 0.16667 6
2220 ACC 4 280.00000 0.50000 6
2221 ACC 5 290.00000 0.33333 6
2222 ACC 6 300.00000 0.66667 6
2223 ACC 7 310.00000 0.83333 6
2224 ACC 8 320.00000 0.50000 6
2225 ACC 9 330.00000 0.50000 6
2226 ACC 10 340.00000 0.50000 6
2227 ACC 11 350.00000 0.66667 6
2228 ACC 12 360.00000 1.00000 6
2229 ACC 13 370.00000 1.00000 6
2230 ACC 14 380.00000 0.83333 6
2231 ACC 15 390.00000 1.00000 6
2232 REMD scatter time= 0.000000000000000E+000
2233 REMD exchange time= 3.906250000000000E-003
2234 acceleration/energy drift too large 1.61383574334184
2235 10.8703549407332 split increased to 2 itime 601915
2237 acceleration/energy drift too large 4.13090095140610
2238 11.1305416623764 split increased to 2 itime 602078
2240 acceleration/energy drift too large 6.73220659860410
2241 21.3521154167369 split increased to 2 itime 602202
2243 acceleration/energy drift too large 5.38228354580940
2244 19.3628689561513 split increased to 2 itime 603678
2246 acceleration/energy drift too large 12.0334931851951
2247 61.0736639252352 split increased to 2 itime 603869
2249 acceleration/energy drift too large 4.76702234139221
2250 26.4461505089406 split increased to 2 itime 608849
2252 Velocities reset to random values, time 121999.80
2253 acceleration/energy drift too large 4.44511623156298
2254 13.9800721172987 split increased to 2 itime 611747
2256 acceleration/energy drift too large 4.43930572794680
2257 10.9546113602159 split increased to 2 itime 612900
2259 acceleration/energy drift too large 3.51213287547324
2260 12.0562978140125 split increased to 2 itime 613121
2262 acceleration/energy drift too large 6.74574712483426
2263 16.9322722223233 split increased to 2 itime 614592
2265 acceleration/energy drift too large 5.72135799384483
2266 11.5086267252639 split increased to 2 itime 615757
2268 acceleration/energy drift too large 4.35859024009647
2269 16.1479363475983 split increased to 2 itime 616392
2271 acceleration/energy drift too large 6.51414848632314
2272 15.3633918217191 split increased to 2 itime 616472
2274 acceleration/energy drift too large 7.11915115050323
2275 22.1696102637861 split increased to 2 itime 616980
2277 acceleration/energy drift too large 3.31043475223815
2278 14.0103772875270 split increased to 2 itime 616981
2280 acceleration/energy drift too large 4.60502470883819
2281 17.7599431582187 split increased to 2 itime 618292
2283 acceleration/energy drift too large 6.41163644570835
2284 27.0074964569075 split increased to 2 itime 618484
2286 acceleration/energy drift too large 4.25516281210151
2287 14.1364883572687 split increased to 2 itime 619672
2289 Velocities reset to random values, time 123999.80
2290 acceleration/energy drift too large 3.41552147289797
2291 12.8946933921410 split increased to 2 itime 621264
2293 acceleration/energy drift too large 7.22597558509700
2294 21.6260265947815 split increased to 2 itime 621939
2296 acceleration/energy drift too large 3.32210603761968
2297 11.2519363752802 split increased to 2 itime 623160
2299 acceleration/energy drift too large 4.01434930775965
2300 18.9902504838354 split increased to 2 itime 624165
2302 acceleration/energy drift too large 3.37203456399538
2303 18.3126888666996 split increased to 2 itime 624914
2305 acceleration/energy drift too large 8.95316826923174
2306 37.8843278140647 split increased to 2 itime 627818
2308 Velocities reset to random values, time 125999.80
2309 acceleration/energy drift too large 10.3379023004573
2310 45.9783221038344 split increased to 2 itime 631622
2312 acceleration/energy drift too large 2.70572625910498
2313 11.9806694593834 split increased to 4 itime 631622
2315 acceleration/energy drift too large 7.38833473732745
2316 23.1465144946963 split increased to 2 itime 632492
2318 acceleration/energy drift too large 2.90133796402800
2319 10.2906197866190 split increased to 2 itime 632661
2321 acceleration/energy drift too large 6.07300016531791
2322 11.8798780638794 split increased to 2 itime 634219
2324 acceleration/energy drift too large 1.75790944113087
2325 10.2202055527658 split increased to 2 itime 637515
2327 acceleration/energy drift too large 5.91197094579359
2328 27.0840891531874 split increased to 2 itime 638799
2330 acceleration/energy drift too large 5.37636385990829
2331 13.8509445515420 split increased to 2 itime 639464
2333 Velocities reset to random values, time 127999.80
2334 acceleration/energy drift too large 6.29067827563317
2335 24.7435043157680 split increased to 2 itime 640033
2337 acceleration/energy drift too large 4.45349336807577
2338 11.8027979354510 split increased to 2 itime 640551
2340 acceleration/energy drift too large 5.99693024591215
2341 17.6223487934020 split increased to 2 itime 641881
2343 acceleration/energy drift too large 5.75123438901773
2344 15.5573152573780 split increased to 2 itime 642826
2346 acceleration/energy drift too large 2.69926910764448
2347 10.3392180444648 split increased to 2 itime 642922
2349 acceleration/energy drift too large 4.49392739045279
2350 29.4366097203193 split increased to 2 itime 642995
2352 acceleration/energy drift too large 3.16721991791287
2353 11.1410140085252 split increased to 2 itime 643016
2355 acceleration/energy drift too large 2.47282930351708
2356 10.6233173102080 split increased to 2 itime 643028
2358 acceleration/energy drift too large 2.62115225978156
2359 10.9304599449762 split increased to 2 itime 643060
2361 acceleration/energy drift too large 6.10173235570320
2362 12.7519050632937 split increased to 2 itime 645166
2364 acceleration/energy drift too large 1.70767457692884
2365 10.2461804222472 split increased to 2 itime 645553
2367 acceleration/energy drift too large 2.62147763356911
2368 10.6693131113800 split increased to 2 itime 645584
2370 acceleration/energy drift too large 3.28611972242092
2371 10.8060499568916 split increased to 2 itime 645594
2373 acceleration/energy drift too large 3.04980893856563
2374 15.0518134298067 split increased to 2 itime 645595
2376 acceleration/energy drift too large 4.08482546857459
2377 16.6776685314898 split increased to 2 itime 647400
2379 acceleration/energy drift too large 6.74064000101903
2380 18.7386337247554 split increased to 2 itime 647449
2382 acceleration/energy drift too large 7.24494145620149
2383 24.0197299659072 split increased to 2 itime 648336
2385 acceleration/energy drift too large 6.37578608765211
2386 14.1170294530328 split increased to 2 itime 649172
2388 Velocities reset to random values, time 129999.80
2389 acceleration/energy drift too large 7.05603828445552
2390 13.0816390658427 split increased to 2 itime 653429
2392 acceleration/energy drift too large 6.75793990386597
2393 14.1884845126677 split increased to 2 itime 653479
2395 acceleration/energy drift too large 8.27310550670955
2396 17.6617784907215 split increased to 2 itime 654646
2398 acceleration/energy drift too large 5.05637649327615
2399 12.0506782209388 split increased to 2 itime 655164
2401 acceleration/energy drift too large 7.76722876060624
2402 21.3713041337327 split increased to 2 itime 655982
2404 acceleration/energy drift too large 2.11558271992769
2405 10.9135824522643 split increased to 2 itime 656624
2407 acceleration/energy drift too large 5.63841662647707
2408 12.6340853812411 split increased to 2 itime 657227
2410 Velocities reset to random values, time 131999.80
2411 acceleration/energy drift too large 7.10981221770267
2412 10.6719660492955 split increased to 2 itime 660687
2414 acceleration/energy drift too large 5.25255662550628
2415 10.4791949685477 split increased to 2 itime 661942
2417 acceleration/energy drift too large 4.90670554098452
2418 14.8997497934871 split increased to 2 itime 662623
2420 acceleration/energy drift too large 6.65732779979351
2421 16.6644131896240 split increased to 2 itime 663198
2423 acceleration/energy drift too large 5.22191922386254
2424 11.2544790171099 split increased to 2 itime 663577
2426 acceleration/energy drift too large 2.51332347644796
2427 10.4001107014571 split increased to 2 itime 665119
2429 acceleration/energy drift too large 2.43833879666690
2430 13.8247967054443 split increased to 2 itime 669735
2432 Velocities reset to random values, time 133999.80
2433 acceleration/energy drift too large 5.96793203464628
2434 14.4827336571532 split increased to 2 itime 671289
2436 acceleration/energy drift too large 5.71587947456280
2437 14.7745597113328 split increased to 2 itime 672408
2439 acceleration/energy drift too large 5.48497438921223
2440 12.1568427051958 split increased to 2 itime 676680
2442 acceleration/energy drift too large 2.15692391202057
2443 10.7919052767619 split increased to 2 itime 677075
2445 acceleration/energy drift too large 5.32841318713589
2446 18.0599331053517 split increased to 2 itime 678075
2448 acceleration/energy drift too large 10.4983782829775
2449 57.2214990313819 split increased to 2 itime 678749
2451 acceleration/energy drift too large 6.75292451703138
2452 13.8930163231851 split increased to 2 itime 678894
2454 acceleration/energy drift too large 2.59487793515253
2455 12.3356631865565 split increased to 2 itime 678983
2457 acceleration/energy drift too large 2.66464124140996
2458 17.1202670755749 split increased to 2 itime 679490
2460 Velocities reset to random values, time 135999.80
2461 acceleration/energy drift too large 8.98112518027019
2462 27.4521750157633 split increased to 2 itime 683676
2464 acceleration/energy drift too large 5.32368642990992
2465 16.4878339869579 split increased to 2 itime 684357
2467 acceleration/energy drift too large 13.5157746278577
2468 74.0054818361155 split increased to 2 itime 684621
2470 acceleration/energy drift too large 3.11641451014671
2471 15.3328965898951 split increased to 4 itime 684621
2473 acceleration/energy drift too large 3.83946781163305
2474 10.1157683026041 split increased to 2 itime 684843
2476 acceleration/energy drift too large 7.37229988676769
2477 20.9688926608233 split increased to 2 itime 685060
2479 acceleration/energy drift too large 6.05549116788822
2480 12.4171605308774 split increased to 2 itime 686331
2482 acceleration/energy drift too large 4.50860242713658
2483 10.7451491400415 split increased to 2 itime 686855
2485 acceleration/energy drift too large 7.67206357961921
2486 21.9534349853498 split increased to 2 itime 687130
2488 acceleration/energy drift too large 4.67960302617472
2489 10.3945718470318 split increased to 2 itime 687406
2491 acceleration/energy drift too large 5.37410928380272
2492 16.5280981260831 split increased to 2 itime 687978
2494 acceleration/energy drift too large 6.58378268465171
2495 32.4602177741036 split increased to 2 itime 688139
2497 acceleration/energy drift too large 10.5213741684151
2498 51.3532308630975 split increased to 2 itime 688945
2500 Velocities reset to random values, time 137999.80
2501 acceleration/energy drift too large 7.15818315439346
2502 14.7711098991745 split increased to 2 itime 690123
2504 acceleration/energy drift too large 5.13345826735310
2505 12.9154423939417 split increased to 2 itime 690452
2507 acceleration/energy drift too large 3.69828575920798
2508 13.7984282146694 split increased to 2 itime 690759
2510 acceleration/energy drift too large 12.9113759021292
2511 57.1071362044076 split increased to 2 itime 690869
2513 acceleration/energy drift too large 4.03032808784480
2514 10.1613099293257 split increased to 2 itime 692840
2516 acceleration/energy drift too large 2.66692454099747
2517 18.1850064454467 split increased to 2 itime 694427
2519 acceleration/energy drift too large 5.85125477896762
2520 16.9846206804245 split increased to 2 itime 696768
2522 acceleration/energy drift too large 8.86495403644284
2523 30.0966871554674 split increased to 2 itime 697025
2525 acceleration/energy drift too large 5.57468537830864
2526 20.3692042181053 split increased to 2 itime 697139
2528 acceleration/energy drift too large 4.46260172527485
2529 12.2672786320640 split increased to 2 itime 697501
2531 Velocities reset to random values, time 139999.80
2532 REMD synchro at 700000
2533 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
2535 REMD gather times= 227.496093750000 0.000000000000000E+000
2536 REMD writing rst time= 3.906250000000000E-003
2537 REMD writing traj time= 3.906250000000000E-003
2539 ACC 1 250.00000 0.28571 7
2540 ACC 2 260.00000 0.28571 7
2541 ACC 3 270.00000 0.14286 7
2542 ACC 4 280.00000 0.57143 7
2543 ACC 5 290.00000 0.28571 7
2544 ACC 6 300.00000 0.71429 7
2545 ACC 7 310.00000 0.85714 7
2546 ACC 8 320.00000 0.42857 7
2547 ACC 9 330.00000 0.57143 7
2548 ACC 10 340.00000 0.57143 7
2549 ACC 11 350.00000 0.71429 7
2550 ACC 12 360.00000 1.00000 7
2551 ACC 13 370.00000 1.00000 7
2552 ACC 14 380.00000 0.71429 7
2553 ACC 15 390.00000 1.00000 7
2554 REMD scatter time= 0.000000000000000E+000
2555 REMD exchange time= 7.812500000000000E-003
2556 acceleration/energy drift too large 9.48111853840265
2557 37.3554901747500 split increased to 2 itime 700269
2559 acceleration/energy drift too large 5.92652634184808
2560 15.1625569006554 split increased to 2 itime 700670
2562 acceleration/energy drift too large 5.79815268365684
2563 15.3208988252801 split increased to 2 itime 701066
2565 acceleration/energy drift too large 6.06539827063121
2566 10.0975632460788 split increased to 2 itime 701439
2568 acceleration/energy drift too large 4.41167682862143
2569 11.2960213307414 split increased to 2 itime 708298
2571 acceleration/energy drift too large 5.83749424212255
2572 14.4170464613483 split increased to 2 itime 708807
2574 Velocities reset to random values, time 141999.80
2575 acceleration/energy drift too large 3.11628270111409
2576 10.9421282167708 split increased to 2 itime 710015
2578 acceleration/energy drift too large 2.48428420081342
2579 10.7218168860647 split increased to 2 itime 710021
2581 acceleration/energy drift too large 3.38403592328471
2582 10.5988596696206 split increased to 2 itime 710023
2584 acceleration/energy drift too large 3.64632714394122
2585 24.9674676452095 split increased to 2 itime 710024
2587 acceleration/energy drift too large 2.53849806155195
2588 11.7576421358898 split increased to 2 itime 710026
2590 acceleration/energy drift too large 3.58350553417218
2591 11.4437948159201 split increased to 2 itime 711659
2593 acceleration/energy drift too large 2.32418304338524
2594 12.0403672971422 split increased to 2 itime 711660
2596 acceleration/energy drift too large 2.42805959448394
2597 14.8632007111289 split increased to 2 itime 712797
2599 acceleration/energy drift too large 5.68015846820261
2600 11.2926593529828 split increased to 2 itime 713572
2602 acceleration/energy drift too large 9.21396852521451
2603 37.1458138780936 split increased to 2 itime 713787
2605 acceleration/energy drift too large 0.106769918407327
2606 22.8161695510620 split increased to 2 itime 713788
2608 acceleration/energy drift too large 8.90049746501867
2609 40.0440672197960 split increased to 2 itime 713944
2611 acceleration/energy drift too large 4.41848576780768
2612 11.8317790664630 split increased to 2 itime 713974
2614 acceleration/energy drift too large 7.80451541812845
2615 30.8602288486198 split increased to 2 itime 714514
2617 acceleration/energy drift too large 7.24656117993099
2618 21.2015267390908 split increased to 2 itime 715696
2620 acceleration/energy drift too large 4.29602244471840
2621 12.4356127685082 split increased to 2 itime 716071
2623 acceleration/energy drift too large 4.74158122281652
2624 15.3361576590736 split increased to 2 itime 717477
2626 acceleration/energy drift too large 7.24162757349097
2627 24.4939566977319 split increased to 2 itime 717937
2629 acceleration/energy drift too large 3.80194827027654
2630 11.2278036453757 split increased to 2 itime 719828
2632 Velocities reset to random values, time 143999.80
2633 acceleration/energy drift too large 5.72782673065057
2634 12.1612164922536 split increased to 2 itime 721340
2636 acceleration/energy drift too large 2.80136494818698
2637 13.4546088191659 split increased to 2 itime 722273
2639 acceleration/energy drift too large 5.21377529799895
2640 16.4543503622877 split increased to 2 itime 722921
2642 acceleration/energy drift too large 6.74337265247742
2643 13.5768408818075 split increased to 2 itime 723012
2645 acceleration/energy drift too large 7.06799873558812
2646 13.1597107220358 split increased to 2 itime 723684
2648 acceleration/energy drift too large 2.46886350127129
2649 12.2605346794587 split increased to 2 itime 727665
2651 acceleration/energy drift too large 2.74879152809633
2652 16.6596768449764 split increased to 2 itime 728113
2654 acceleration/energy drift too large 3.70222923334393
2655 10.4206060728096 split increased to 2 itime 728578
2657 acceleration/energy drift too large 8.38697111084772
2658 24.5520288677278 split increased to 2 itime 728653
2660 acceleration/energy drift too large 6.55300226654904
2661 12.4839620131983 split increased to 2 itime 729798
2663 Velocities reset to random values, time 145999.80
2664 acceleration/energy drift too large 4.52688412267505
2665 12.1778120722852 split increased to 2 itime 730127
2667 acceleration/energy drift too large 7.27002570163120
2668 22.9496763352238 split increased to 2 itime 730293
2670 acceleration/energy drift too large 5.80078824337604
2671 24.1179240500528 split increased to 2 itime 731025
2673 acceleration/energy drift too large 3.01841900597338
2674 17.0827045480764 split increased to 2 itime 733316
2676 acceleration/energy drift too large 3.83421158293151
2677 10.6573951084954 split increased to 2 itime 733722
2679 acceleration/energy drift too large 3.84568400644585
2680 25.6246692571675 split increased to 2 itime 738162
2682 acceleration/energy drift too large 9.65148432617272
2683 22.9353514656327 split increased to 2 itime 738372
2685 acceleration/energy drift too large 2.30351365362488
2686 11.5766459543138 split increased to 2 itime 738373
2688 acceleration/energy drift too large 2.41568109968673
2689 11.0806841100755 split increased to 2 itime 739768
2691 acceleration/energy drift too large 6.17649060267068
2692 12.4134296819427 split increased to 2 itime 739869
2694 Velocities reset to random values, time 147999.80
2695 acceleration/energy drift too large 3.19419989383782
2696 29.0491254496017 split increased to 2 itime 740275
2698 acceleration/energy drift too large 4.53932184219639
2699 18.9125153316458 split increased to 2 itime 741257
2701 acceleration/energy drift too large 6.66409989160522
2702 15.7527220510082 split increased to 2 itime 742923
2704 acceleration/energy drift too large 5.08549409274227
2705 18.8842862760581 split increased to 2 itime 743152
2707 acceleration/energy drift too large 2.83180760254276
2708 12.1885186578404 split increased to 2 itime 743430
2710 acceleration/energy drift too large 5.46420460685356
2711 11.1275707592010 split increased to 2 itime 744439
2713 acceleration/energy drift too large 2.81758019912195
2714 20.4492849189267 split increased to 2 itime 748415
2716 acceleration/energy drift too large 5.85048355646658
2717 11.1839991700051 split increased to 2 itime 749296
2719 Velocities reset to random values, time 149999.80
2720 acceleration/energy drift too large 4.88684548539567
2721 11.4767290070410 split increased to 2 itime 751536
2723 acceleration/energy drift too large 2.59072324024931
2724 16.4373749369956 split increased to 2 itime 752066
2726 acceleration/energy drift too large 7.35073203984059
2727 33.7807795980702 split increased to 2 itime 754963
2729 acceleration/energy drift too large 3.79253420111213
2730 10.1516805137794 split increased to 2 itime 754964
2732 acceleration/energy drift too large 6.33588535096383
2733 18.1585955158809 split increased to 2 itime 755746
2735 acceleration/energy drift too large 4.25126564387823
2736 16.4272801868394 split increased to 2 itime 756601
2738 acceleration/energy drift too large 3.99524059314491
2739 12.2937256147512 split increased to 2 itime 757595
2741 acceleration/energy drift too large 2.31570157723142
2742 10.3463154443897 split increased to 2 itime 757890
2744 acceleration/energy drift too large 7.07350324380949
2745 22.9036457575273 split increased to 2 itime 758372
2747 acceleration/energy drift too large 6.92149712332671
2748 18.7065658373756 split increased to 2 itime 759045
2750 acceleration/energy drift too large 3.75418468437547
2751 11.2267907412702 split increased to 2 itime 759422
2753 Velocities reset to random values, time 151999.80
2754 acceleration/energy drift too large 6.55590958378466
2755 19.4943107855686 split increased to 2 itime 760130
2757 acceleration/energy drift too large 4.96341022660263
2758 10.4796238965439 split increased to 2 itime 760609
2760 acceleration/energy drift too large 4.28685045772715
2761 17.2542038365198 split increased to 2 itime 762225
2763 acceleration/energy drift too large 4.79139054576949
2764 21.1929841889114 split increased to 2 itime 762332
2766 acceleration/energy drift too large 2.19567166863080
2767 19.6078390539336 split increased to 2 itime 762442
2769 acceleration/energy drift too large 4.15562192183137
2770 12.4052280101841 split increased to 2 itime 763270
2772 acceleration/energy drift too large 6.67800779274290
2773 10.8542006922579 split increased to 2 itime 763739
2775 acceleration/energy drift too large 5.48945576396763
2776 12.8426320077445 split increased to 2 itime 764978
2778 acceleration/energy drift too large 2.41550070219384
2779 10.4457610483471 split increased to 2 itime 765126
2781 acceleration/energy drift too large 8.30488215313361
2782 20.5712218028977 split increased to 2 itime 765938
2784 acceleration/energy drift too large 2.68655262335729
2785 14.5031465966545 split increased to 2 itime 769068
2787 acceleration/energy drift too large 14.3202262639808
2788 74.1945645100843 split increased to 2 itime 769149
2790 acceleration/energy drift too large 6.37265317434364
2791 10.3835483532290 split increased to 2 itime 769812
2793 acceleration/energy drift too large 5.41705913040113
2794 19.2727135608556 split increased to 2 itime 769936
2796 Velocities reset to random values, time 153999.80
2797 acceleration/energy drift too large 2.65338508012329
2798 18.2283304069230 split increased to 2 itime 770664
2800 acceleration/energy drift too large 7.78750398107057
2801 23.4268212675427 split increased to 2 itime 771560
2803 acceleration/energy drift too large 4.02270381472729
2804 11.5911587335225 split increased to 2 itime 771572
2806 acceleration/energy drift too large 7.24443763098898
2807 17.3157345279854 split increased to 2 itime 772444
2809 acceleration/energy drift too large 3.62766204619302
2810 23.3847550239658 split increased to 2 itime 773643
2812 acceleration/energy drift too large 7.73110985048388
2813 22.3274899589543 split increased to 2 itime 774180
2815 acceleration/energy drift too large 1.81456262597225
2816 10.2289470769982 split increased to 2 itime 774964
2818 acceleration/energy drift too large 4.77104751390150
2819 24.4200863473633 split increased to 2 itime 777295
2821 acceleration/energy drift too large 8.23848280431424
2822 16.7089880075257 split increased to 2 itime 778458
2824 acceleration/energy drift too large 1.96611316381944
2825 13.3068889340193 split increased to 2 itime 779390
2827 acceleration/energy drift too large 2.68269098733308
2828 15.4345310766816 split increased to 2 itime 779472
2830 Velocities reset to random values, time 155999.80
2831 acceleration/energy drift too large 6.08631073696335
2832 14.1857149912418 split increased to 2 itime 781128
2834 acceleration/energy drift too large 7.64876551395536
2835 28.2934275516627 split increased to 2 itime 781643
2837 acceleration/energy drift too large 1.65150666469985
2838 11.3058518352293 split increased to 2 itime 781644
2840 acceleration/energy drift too large 3.19338093587230
2841 15.8156283500549 split increased to 2 itime 781853
2843 acceleration/energy drift too large 7.51814928754246
2844 15.3942026491305 split increased to 2 itime 782057
2846 acceleration/energy drift too large 11.1570385150250
2847 52.8792077583558 split increased to 2 itime 784630
2849 acceleration/energy drift too large 2.47711238145094
2850 11.1275614329443 split increased to 4 itime 784630
2852 acceleration/energy drift too large 6.67988208791786
2853 17.2248826171143 split increased to 2 itime 784857
2855 acceleration/energy drift too large 6.57037342439842
2856 14.0873436511116 split increased to 2 itime 784873
2858 acceleration/energy drift too large 7.13770580416722
2859 13.6481273516105 split increased to 2 itime 785792
2861 acceleration/energy drift too large 4.41598008239338
2862 14.7027053964525 split increased to 2 itime 786898
2864 acceleration/energy drift too large 3.01778004354443
2865 13.5268941264796 split increased to 2 itime 787024
2867 acceleration/energy drift too large 3.82485347191422
2868 15.2306172963860 split increased to 2 itime 787226
2870 acceleration/energy drift too large 2.39817914582185
2871 10.1074315975894 split increased to 2 itime 787317
2873 acceleration/energy drift too large 6.27314072074063
2874 18.3138941886135 split increased to 2 itime 788621
2876 acceleration/energy drift too large 4.99020487564879
2877 12.5705552876649 split increased to 2 itime 788908
2879 Velocities reset to random values, time 157999.80
2880 acceleration/energy drift too large 11.1575314870851
2881 50.4528009695359 split increased to 2 itime 792019
2883 acceleration/energy drift too large 9.19395571448687
2884 43.3527902848097 split increased to 2 itime 793235
2886 acceleration/energy drift too large 9.62756534992418
2887 47.5344506914747 split increased to 2 itime 793291
2889 acceleration/energy drift too large 3.76857428974905
2890 13.8317456983157 split increased to 2 itime 793292
2892 acceleration/energy drift too large 2.99088901104746
2893 14.5313187730571 split increased to 2 itime 793311
2895 acceleration/energy drift too large 5.62990680970384
2896 11.0099656047654 split increased to 2 itime 794150
2898 acceleration/energy drift too large 7.25147605047218
2899 25.1558180331533 split increased to 2 itime 795221
2901 acceleration/energy drift too large 12.8975509930814
2902 68.4949057161906 split increased to 2 itime 795398
2904 acceleration/energy drift too large 7.37688326608030
2905 12.4732805985511 split increased to 2 itime 796169
2907 acceleration/energy drift too large 3.04329912000243
2908 16.4115087312489 split increased to 2 itime 798661
2910 acceleration/energy drift too large 7.21552859647106
2911 19.8684592979951 split increased to 2 itime 799560
2913 acceleration/energy drift too large 7.13321694859787
2914 13.1035511102310 split increased to 2 itime 799561
2916 acceleration/energy drift too large 2.53698696597176
2917 13.2101962190522 split increased to 2 itime 799567
2919 Velocities reset to random values, time 159999.80
2920 REMD synchro at 800000
2921 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
2923 REMD gather times= 260.140625000000 0.000000000000000E+000
2924 REMD writing rst time= 3.906250000000000E-003
2925 REMD writing traj time= 0.000000000000000E+000
2927 ACC 1 250.00000 0.25000 8
2928 ACC 2 260.00000 0.25000 8
2929 ACC 3 270.00000 0.12500 8
2930 ACC 4 280.00000 0.50000 8
2931 ACC 5 290.00000 0.37500 8
2932 ACC 6 300.00000 0.75000 8
2933 ACC 7 310.00000 0.75000 8
2934 ACC 8 320.00000 0.50000 8
2935 ACC 9 330.00000 0.62500 8
2936 ACC 10 340.00000 0.50000 8
2937 ACC 11 350.00000 0.62500 8
2938 ACC 12 360.00000 1.00000 8
2939 ACC 13 370.00000 1.00000 8
2940 ACC 14 380.00000 0.75000 8
2941 ACC 15 390.00000 1.00000 8
2942 REMD scatter time= 0.000000000000000E+000
2943 REMD exchange time= 3.906250000000000E-003
2944 acceleration/energy drift too large 2.49560117263529
2945 12.3356114331076 split increased to 2 itime 801393
2947 acceleration/energy drift too large 2.68666226977592
2948 14.1073489053055 split increased to 2 itime 801780
2950 acceleration/energy drift too large 6.28195659361892
2951 15.1347694948240 split increased to 2 itime 801913
2953 acceleration/energy drift too large 3.33990698870006
2954 16.2959306575547 split increased to 2 itime 802690
2956 acceleration/energy drift too large 2.25603803205069
2957 11.2759948540232 split increased to 2 itime 802784
2959 acceleration/energy drift too large 6.06649723495989
2960 27.1236674896159 split increased to 2 itime 803868
2962 acceleration/energy drift too large 1.76184697869429
2963 12.5354068521887 split increased to 2 itime 803869
2965 acceleration/energy drift too large 13.7393612938053
2966 105.314521051185 split increased to 2 itime 803954
2968 acceleration/energy drift too large 6.39829920904918
2969 29.7066707076645 split increased to 2 itime 805716
2971 acceleration/energy drift too large 11.2809067376822
2972 85.4809057346991 split increased to 2 itime 805965
2974 acceleration/energy drift too large 5.16315098747571
2975 14.6334255936545 split increased to 2 itime 807126
2977 acceleration/energy drift too large 3.04202243189798
2978 12.4034331407945 split increased to 2 itime 807813
2980 acceleration/energy drift too large 4.61196912165306
2981 10.9756846369713 split increased to 2 itime 807903
2983 acceleration/energy drift too large 3.36725671702218
2984 23.7278988386518 split increased to 2 itime 808414
2986 acceleration/energy drift too large 6.36914601316082
2987 14.6148477746338 split increased to 2 itime 808637
2989 acceleration/energy drift too large 7.51700144675740
2990 24.3778459328923 split increased to 2 itime 808807
2992 acceleration/energy drift too large 8.15724043951756
2993 18.2389594890401 split increased to 2 itime 808853
2995 Velocities reset to random values, time 161999.80
2996 acceleration/energy drift too large 5.05353758900526
2997 19.9487190282516 split increased to 2 itime 811132
2999 acceleration/energy drift too large 7.35131152245022
3000 17.9190768090841 split increased to 2 itime 811189
3002 acceleration/energy drift too large 13.6542022900821
3003 82.5490042083586 split increased to 2 itime 811502
3005 acceleration/energy drift too large 2.26127983181184
3006 10.1351707382094 split increased to 4 itime 811502
3008 acceleration/energy drift too large 6.75823790596674
3009 22.1115011809634 split increased to 2 itime 811527
3011 acceleration/energy drift too large 4.57592671062124
3012 12.9823309068691 split increased to 2 itime 813233
3014 acceleration/energy drift too large 2.68704486328404
3015 10.5845754320962 split increased to 2 itime 813271
3017 acceleration/energy drift too large 7.25552506712819
3018 17.5386551937626 split increased to 2 itime 813935
3020 acceleration/energy drift too large 3.11262022119854
3021 15.4771516739353 split increased to 2 itime 815078
3023 acceleration/energy drift too large 3.96177052316574
3024 28.4677161427700 split increased to 2 itime 815140
3026 acceleration/energy drift too large 6.77365741524387
3027 16.9618594515644 split increased to 2 itime 815423
3029 acceleration/energy drift too large 3.19900949442022
3030 16.7634629858129 split increased to 2 itime 815531
3032 acceleration/energy drift too large 3.15534061463786
3033 19.3080814281077 split increased to 2 itime 816113
3035 acceleration/energy drift too large 7.07815234606879
3036 13.0414904280456 split increased to 2 itime 816231
3038 acceleration/energy drift too large 2.98572674928343
3039 11.1635088775362 split increased to 2 itime 817443
3041 acceleration/energy drift too large 2.60950069719954
3042 14.5344310367469 split increased to 2 itime 817948
3044 acceleration/energy drift too large 2.42349725705244
3045 14.0851445323885 split increased to 2 itime 818227
3047 acceleration/energy drift too large 2.40447030645576
3048 16.3534444057961 split increased to 2 itime 818291
3050 Velocities reset to random values, time 163999.80
3051 acceleration/energy drift too large 5.57678277880079
3052 11.5930884940148 split increased to 2 itime 820239
3054 acceleration/energy drift too large 5.61006805655581
3055 20.8062583513205 split increased to 2 itime 820972
3057 acceleration/energy drift too large 5.42005527386467
3058 20.2903746069282 split increased to 2 itime 821758
3060 acceleration/energy drift too large 3.45405024697185
3061 10.6077908235409 split increased to 2 itime 829497
3063 Velocities reset to random values, time 165999.80
3064 acceleration/energy drift too large 8.00482423739271
3065 26.3192330041714 split increased to 2 itime 830292
3067 acceleration/energy drift too large 0.000000000000000E+000
3068 13.5358175515058 split increased to 2 itime 830293
3070 acceleration/energy drift too large 12.0501062965000
3071 81.4965932294386 split increased to 2 itime 830648
3073 acceleration/energy drift too large 2.31833787539216
3074 10.5441231759565 split increased to 4 itime 830648
3076 acceleration/energy drift too large 3.31284394493809
3077 11.0974395059474 split increased to 2 itime 831492
3079 acceleration/energy drift too large 3.63920673154793
3080 10.0184548310538 split increased to 2 itime 832199
3082 acceleration/energy drift too large 2.57965518295656
3083 14.3993670495984 split increased to 2 itime 833330
3085 acceleration/energy drift too large 2.07787389788803
3086 13.3300445432331 split increased to 2 itime 835341
3088 acceleration/energy drift too large 9.74331826026958
3089 30.6450269273983 split increased to 2 itime 837863
3091 acceleration/energy drift too large 4.99620808438900
3092 12.7355827298097 split increased to 2 itime 838757
3094 acceleration/energy drift too large 4.51809368883965
3095 12.3987328136999 split increased to 2 itime 839247
3097 acceleration/energy drift too large 5.52602123070095
3098 14.0929294820262 split increased to 2 itime 839818
3100 Velocities reset to random values, time 167999.80
3101 acceleration/energy drift too large 6.13721917571532
3102 10.9127412760628 split increased to 2 itime 840724
3104 acceleration/energy drift too large 2.19293850530273
3105 13.3015380609607 split increased to 2 itime 841636
3107 acceleration/energy drift too large 3.51122324319924
3108 11.5525059454894 split increased to 2 itime 841751
3110 acceleration/energy drift too large 8.99381323759562
3111 26.5463884010055 split increased to 2 itime 841853
3113 acceleration/energy drift too large 6.14269464578919
3114 17.2473991214217 split increased to 2 itime 842424
3116 acceleration/energy drift too large 5.34783634740487
3117 10.1598674632788 split increased to 2 itime 844168
3119 acceleration/energy drift too large 12.7826562028498
3120 69.5226157271955 split increased to 2 itime 844537
3122 acceleration/energy drift too large 2.43764402148802
3123 10.9300343302225 split increased to 4 itime 844537
3125 acceleration/energy drift too large 5.55946334607925
3126 15.3345545672609 split increased to 2 itime 846078
3128 acceleration/energy drift too large 2.46314605679691
3129 10.3122251663836 split increased to 2 itime 846131
3131 acceleration/energy drift too large 5.64913145729300
3132 25.2146316283323 split increased to 2 itime 846287
3134 acceleration/energy drift too large 1.89346153186027
3135 12.2863749401481 split increased to 2 itime 847228
3137 acceleration/energy drift too large 2.46105455798979
3138 11.6410190704922 split increased to 2 itime 847229
3140 acceleration/energy drift too large 3.13434246794972
3141 18.7878722362838 split increased to 2 itime 847920
3143 Velocities reset to random values, time 169999.80
3144 acceleration/energy drift too large 1.80665683133751
3145 10.5079509668449 split increased to 2 itime 850025
3147 acceleration/energy drift too large 3.02107980669774
3148 10.1033804329793 split increased to 2 itime 850086
3150 acceleration/energy drift too large 8.75749543216179
3151 28.7155022072959 split increased to 2 itime 850329
3153 acceleration/energy drift too large 2.85367858335283
3154 14.4938205479602 split increased to 2 itime 851849
3156 acceleration/energy drift too large 3.56805453760284
3157 22.2771976078644 split increased to 2 itime 851925
3159 acceleration/energy drift too large 7.28857114627885
3160 15.4024829004875 split increased to 2 itime 852313
3162 acceleration/energy drift too large 2.70678695026793
3163 11.4999378146110 split increased to 2 itime 853037
3165 acceleration/energy drift too large 5.53770782910775
3166 16.7776317738034 split increased to 2 itime 853099
3168 acceleration/energy drift too large 5.87758068250916
3169 28.2471211020177 split increased to 2 itime 853219
3171 acceleration/energy drift too large 2.93007082503758
3172 10.7187393085427 split increased to 2 itime 853338
3174 acceleration/energy drift too large 3.01268820383414
3175 11.0407864892503 split increased to 2 itime 853376
3177 acceleration/energy drift too large 2.80156496969548
3178 10.4013249854363 split increased to 2 itime 853394
3180 acceleration/energy drift too large 1.65122494094768
3181 10.2113834343005 split increased to 2 itime 853403
3183 acceleration/energy drift too large 7.44527484528177
3184 13.7841385879957 split increased to 2 itime 853429
3186 acceleration/energy drift too large 5.65629070818708
3187 17.0458799462099 split increased to 2 itime 853439
3189 acceleration/energy drift too large 3.03459155706405
3190 10.2246636921157 split increased to 2 itime 853457
3192 acceleration/energy drift too large 3.43975999929615
3193 10.0735328082754 split increased to 2 itime 853465
3195 acceleration/energy drift too large 5.95949565467637
3196 10.6248777300233 split increased to 2 itime 853884
3198 acceleration/energy drift too large 3.26235958616251
3199 16.2382768100874 split increased to 2 itime 855866
3201 acceleration/energy drift too large 3.25510265633719
3202 10.1902083423158 split increased to 2 itime 859189
3204 acceleration/energy drift too large 5.65513832043211
3205 17.2685971855113 split increased to 2 itime 859699
3207 Velocities reset to random values, time 171999.80
3208 acceleration/energy drift too large 4.55273828947972
3209 12.9405242204499 split increased to 2 itime 860026
3211 acceleration/energy drift too large 4.03859991980701
3212 17.6384616027247 split increased to 2 itime 860805
3214 acceleration/energy drift too large 5.44533236395329
3215 11.9900874412947 split increased to 2 itime 863611
3217 acceleration/energy drift too large 8.41220129370948
3218 27.6507273707973 split increased to 2 itime 866267
3220 acceleration/energy drift too large 0.901120329823053
3221 10.9070219855306 split increased to 2 itime 866934
3223 acceleration/energy drift too large 4.97754816713980
3224 28.8852847503531 split increased to 2 itime 867373
3226 Velocities reset to random values, time 173999.80
3227 acceleration/energy drift too large 2.18828827910352
3228 18.1507258758246 split increased to 2 itime 870319
3230 acceleration/energy drift too large 6.46640532644212
3231 17.8239652571664 split increased to 2 itime 870430
3233 acceleration/energy drift too large 5.06817053721608
3234 19.8416639824450 split increased to 2 itime 870780
3236 acceleration/energy drift too large 8.92245620926862
3237 44.0746396569052 split increased to 2 itime 871450
3239 acceleration/energy drift too large 5.95504823482435
3240 15.9788176144003 split increased to 2 itime 871749
3242 acceleration/energy drift too large 4.77300230775419
3243 36.2175623199170 split increased to 2 itime 872939
3245 acceleration/energy drift too large 2.63602987384130
3246 10.7759426883458 split increased to 2 itime 873242
3248 acceleration/energy drift too large 5.65448353432216
3249 24.8240118446221 split increased to 2 itime 873345
3251 acceleration/energy drift too large 5.76813687672142
3252 13.0981273794735 split increased to 2 itime 875134
3254 acceleration/energy drift too large 6.98649268730153
3255 27.0308322258294 split increased to 2 itime 875734
3257 acceleration/energy drift too large 2.65805090178710
3258 10.4209346179988 split increased to 2 itime 875735
3260 acceleration/energy drift too large 7.17093022152299
3261 53.0458430838626 split increased to 2 itime 875766
3263 acceleration/energy drift too large 3.57869325422669
3264 11.2243184077936 split increased to 2 itime 875835
3266 acceleration/energy drift too large 4.25936442577975
3267 16.4397413493135 split increased to 2 itime 875841
3269 acceleration/energy drift too large 5.14059276487108
3270 20.3488899269363 split increased to 2 itime 876135
3272 acceleration/energy drift too large 5.49959218092088
3273 10.7763260335624 split increased to 2 itime 877620
3275 acceleration/energy drift too large 4.11430508825666
3276 17.2593216404412 split increased to 2 itime 877960
3278 acceleration/energy drift too large 1.96618270978794
3279 10.7548500267240 split increased to 2 itime 878944
3281 Velocities reset to random values, time 175999.80
3282 acceleration/energy drift too large 4.50085696255361
3283 17.1931603173068 split increased to 2 itime 880039
3285 acceleration/energy drift too large 5.07920195263373
3286 20.5566095602744 split increased to 2 itime 880612
3288 acceleration/energy drift too large 2.14885614361353
3289 12.1712072961552 split increased to 2 itime 880613
3291 acceleration/energy drift too large 4.09490233827386
3292 13.2227447597963 split increased to 2 itime 881297
3294 acceleration/energy drift too large 2.76121466136139
3295 12.4162432832061 split increased to 2 itime 888117
3297 acceleration/energy drift too large 5.09152574597872
3298 10.2458406228725 split increased to 2 itime 888138
3300 acceleration/energy drift too large 7.02118940801007
3301 10.5035774001151 split increased to 2 itime 888140
3303 acceleration/energy drift too large 4.54600941673804
3304 13.9277090465177 split increased to 2 itime 888141
3306 acceleration/energy drift too large 4.04621132710032
3307 11.0054131226153 split increased to 2 itime 888148
3309 acceleration/energy drift too large 5.71542332415581
3310 10.8827154294570 split increased to 2 itime 888152
3312 acceleration/energy drift too large 5.75314403383777
3313 10.5890996973347 split increased to 2 itime 888156
3315 acceleration/energy drift too large 3.75198758194863
3316 12.0991477593957 split increased to 2 itime 888164
3318 acceleration/energy drift too large 4.98201572366295
3319 10.3043516043652 split increased to 2 itime 888168
3321 acceleration/energy drift too large 2.95268066476644
3322 11.1474938133876 split increased to 2 itime 888180
3324 acceleration/energy drift too large 5.12665800830734
3325 11.7955945361376 split increased to 2 itime 888181
3327 acceleration/energy drift too large 3.83618216349276
3328 17.8826854046009 split increased to 2 itime 888920
3330 acceleration/energy drift too large 5.72625734108303
3331 16.5623128668462 split increased to 2 itime 889044
3333 acceleration/energy drift too large 4.35445521093365
3334 13.4739248517020 split increased to 2 itime 889335
3336 Velocities reset to random values, time 177999.80
3337 acceleration/energy drift too large 7.97081285029943
3338 20.2934538235427 split increased to 2 itime 890899
3340 acceleration/energy drift too large 14.1946885697873
3341 79.8953940515239 split increased to 2 itime 890977
3343 acceleration/energy drift too large 6.59195788304317
3344 15.1725048027940 split increased to 2 itime 893493
3346 acceleration/energy drift too large 3.61112281189922
3347 23.1225582308175 split increased to 2 itime 894915
3349 acceleration/energy drift too large 5.15346064609156
3350 11.9135346954492 split increased to 2 itime 895700
3352 acceleration/energy drift too large 11.0643854172652
3353 46.9783643057636 split increased to 2 itime 896457
3355 acceleration/energy drift too large 7.90367358684655
3356 20.7030618150979 split increased to 2 itime 896573
3358 acceleration/energy drift too large 4.47835540551316
3359 16.2728575005891 split increased to 2 itime 896672
3361 acceleration/energy drift too large 2.68342279807970
3362 10.1776027311715 split increased to 2 itime 896923
3364 acceleration/energy drift too large 5.86776394986179
3365 18.0743341443649 split increased to 2 itime 898063
3367 Velocities reset to random values, time 179999.80
3368 REMD synchro at 900000
3369 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
3371 REMD gather times= 292.386718750000 0.000000000000000E+000
3372 REMD writing rst time= 3.906250000000000E-003
3373 REMD writing traj time= 0.000000000000000E+000
3375 ACC 1 250.00000 0.22222 9
3376 ACC 2 260.00000 0.33333 9
3377 ACC 3 270.00000 0.11111 9
3378 ACC 4 280.00000 0.44444 9
3379 ACC 5 290.00000 0.44444 9
3380 ACC 6 300.00000 0.77778 9
3381 ACC 7 310.00000 0.66667 9
3382 ACC 8 320.00000 0.55556 9
3383 ACC 9 330.00000 0.66667 9
3384 ACC 10 340.00000 0.55556 9
3385 ACC 11 350.00000 0.66667 9
3386 ACC 12 360.00000 1.00000 9
3387 ACC 13 370.00000 1.00000 9
3388 ACC 14 380.00000 0.77778 9
3389 ACC 15 390.00000 1.00000 9
3390 REMD scatter time= 0.000000000000000E+000
3391 REMD exchange time= 3.906250000000000E-003
3392 acceleration/energy drift too large 5.46795202394077
3393 12.4053107604193 split increased to 2 itime 900433
3395 acceleration/energy drift too large 5.50109499622398
3396 11.4962217826986 split increased to 2 itime 900968
3398 acceleration/energy drift too large 10.0442041840859
3399 44.4184851121257 split increased to 2 itime 904487
3401 acceleration/energy drift too large 7.67413303359464
3402 18.9150313032399 split increased to 2 itime 904606
3404 acceleration/energy drift too large 6.51226175435724
3405 11.9513327865067 split increased to 2 itime 904973
3407 acceleration/energy drift too large 6.66077199516070
3408 25.5556665753005 split increased to 2 itime 907507
3410 acceleration/energy drift too large 5.67642823651232
3411 12.4686849709379 split increased to 2 itime 909063
3413 acceleration/energy drift too large 5.18693284879895
3414 14.5965583171698 split increased to 2 itime 909471
3416 acceleration/energy drift too large 5.47728232916030
3417 10.8508838339532 split increased to 2 itime 909558
3419 acceleration/energy drift too large 9.85406291183883
3420 42.8358522754478 split increased to 2 itime 909676
3422 Velocities reset to random values, time 181999.80
3423 acceleration/energy drift too large 6.30436371066556
3424 30.0892844964180 split increased to 2 itime 910447
3426 acceleration/energy drift too large 5.73693858360652
3427 11.7229739097340 split increased to 2 itime 911884
3429 acceleration/energy drift too large 5.16232019272427
3430 16.5271023396916 split increased to 2 itime 912425
3432 acceleration/energy drift too large 7.35318443512268
3433 24.4559052197462 split increased to 2 itime 913148
3435 acceleration/energy drift too large 4.85116064547893
3436 22.9025039623007 split increased to 2 itime 914518
3438 acceleration/energy drift too large 4.70781399946207
3439 11.3487926243905 split increased to 2 itime 915527
3441 acceleration/energy drift too large 6.63713898189145
3442 18.7681723616435 split increased to 2 itime 919191
3444 Velocities reset to random values, time 183999.80
3445 acceleration/energy drift too large 3.10581594273183
3446 10.8007075949841 split increased to 2 itime 920254
3448 acceleration/energy drift too large 12.8789227743900
3449 72.0207941837624 split increased to 2 itime 920479
3451 acceleration/energy drift too large 5.56570722995958
3452 12.0881812892180 split increased to 2 itime 920581
3454 acceleration/energy drift too large 4.67246787522468
3455 11.7478761321492 split increased to 2 itime 921108
3457 acceleration/energy drift too large 5.51087434466140
3458 35.7468755102351 split increased to 2 itime 921134
3460 acceleration/energy drift too large 4.24961766761127
3461 11.6203021960735 split increased to 2 itime 921167
3463 acceleration/energy drift too large 4.65288297463304
3464 14.8450931629441 split increased to 2 itime 922733
3466 acceleration/energy drift too large 5.51132950579083
3467 10.7816062217321 split increased to 2 itime 924729
3469 acceleration/energy drift too large 4.45155983053948
3470 29.7470128534273 split increased to 2 itime 925076
3472 acceleration/energy drift too large 9.75664801627854
3473 41.3883303482626 split increased to 2 itime 925972
3475 acceleration/energy drift too large 4.33451815599813
3476 12.5405886707434 split increased to 2 itime 926710
3478 acceleration/energy drift too large 5.32582042388224
3479 13.5872876149547 split increased to 2 itime 927327
3481 acceleration/energy drift too large 6.39968685125883
3482 14.5480442498535 split increased to 2 itime 927870
3484 acceleration/energy drift too large 1.74141356534464
3485 10.8669114056156 split increased to 2 itime 927886
3487 acceleration/energy drift too large 4.94208842148299
3488 18.0076923279581 split increased to 2 itime 929406
3490 acceleration/energy drift too large 6.05714344097599
3491 14.6650248944933 split increased to 2 itime 929785
3493 Velocities reset to random values, time 185999.80
3494 acceleration/energy drift too large 5.56584724752194
3495 10.8215121700184 split increased to 2 itime 930415
3497 acceleration/energy drift too large 5.48624404901165
3498 12.3240871251260 split increased to 2 itime 933700
3500 acceleration/energy drift too large 5.06849934390924
3501 11.3344859192855 split increased to 2 itime 935484
3503 acceleration/energy drift too large 2.93636987546305
3504 17.3638401539236 split increased to 2 itime 935833
3506 acceleration/energy drift too large 5.01506072770740
3507 12.1987550948904 split increased to 2 itime 939464
3509 Velocities reset to random values, time 187999.80
3510 acceleration/energy drift too large 7.74618902670613
3511 28.9633187201744 split increased to 2 itime 941504
3513 acceleration/energy drift too large 5.59782282452616
3514 22.1916551891740 split increased to 2 itime 945233
3516 acceleration/energy drift too large 4.50578472031163
3517 11.9501961544706 split increased to 2 itime 946321
3519 acceleration/energy drift too large 10.7277829490960
3520 36.9073502823179 split increased to 2 itime 946994
3522 acceleration/energy drift too large 6.92399126214235
3523 19.6217862894734 split increased to 2 itime 947130
3525 acceleration/energy drift too large 4.44413427051592
3526 11.1965624469534 split increased to 2 itime 947379
3528 Velocities reset to random values, time 189999.80
3529 acceleration/energy drift too large 7.95170900010183
3530 16.0403857853207 split increased to 2 itime 956953
3532 Velocities reset to random values, time 191999.80
3533 acceleration/energy drift too large 3.88227067437058
3534 12.3818961742087 split increased to 2 itime 962441
3536 acceleration/energy drift too large 1.91940650863044
3537 10.9909115308605 split increased to 2 itime 962586
3539 acceleration/energy drift too large 5.07543071705197
3540 17.9752152130500 split increased to 2 itime 963761
3542 acceleration/energy drift too large 7.32558398952722
3543 24.1541787607772 split increased to 2 itime 965923
3545 acceleration/energy drift too large 6.29291139990231
3546 14.9733999594814 split increased to 2 itime 967005
3548 acceleration/energy drift too large 5.42351278756249
3549 11.8073304271930 split increased to 2 itime 968426
3551 Velocities reset to random values, time 193999.80
3552 acceleration/energy drift too large 5.26392357973576
3553 14.3438652882825 split increased to 2 itime 970276
3555 acceleration/energy drift too large 7.10056378156876
3556 21.0815361545108 split increased to 2 itime 971091
3558 acceleration/energy drift too large 7.00204377159050
3559 33.9545951206751 split increased to 2 itime 971273
3561 acceleration/energy drift too large 5.09513342266119
3562 11.7213418980924 split increased to 2 itime 971299
3564 acceleration/energy drift too large 4.30359656078966
3565 14.0888901984776 split increased to 2 itime 971356
3567 acceleration/energy drift too large 2.58733577733941
3568 10.1340104061563 split increased to 2 itime 972543
3570 acceleration/energy drift too large 7.04853762090654
3571 21.7997432260659 split increased to 2 itime 973980
3573 acceleration/energy drift too large 2.54390496908168
3574 15.2648117306652 split increased to 2 itime 974948
3576 acceleration/energy drift too large 5.22808569483512
3577 20.0312195239320 split increased to 2 itime 975412
3579 acceleration/energy drift too large 12.8049007615437
3580 76.6612572857203 split increased to 2 itime 975689
3582 acceleration/energy drift too large 9.75237524437588
3583 40.9913114743635 split increased to 2 itime 977521
3585 acceleration/energy drift too large 5.55151145797565
3586 10.5312927001477 split increased to 2 itime 978203
3588 acceleration/energy drift too large 2.93913685715332
3589 17.6046835348518 split increased to 2 itime 979937
3591 Velocities reset to random values, time 195999.80
3592 acceleration/energy drift too large 7.54353338169035
3593 22.8244577386226 split increased to 2 itime 981896
3595 acceleration/energy drift too large 4.13452104677707
3596 10.1160485726259 split increased to 2 itime 986603
3598 acceleration/energy drift too large 6.03543947294234
3599 23.2989464543245 split increased to 2 itime 986669
3601 acceleration/energy drift too large 7.92798677691667
3602 30.0388009219789 split increased to 2 itime 988554
3604 acceleration/energy drift too large 5.31692501678335
3605 13.8512760187820 split increased to 2 itime 989957
3607 Velocities reset to random values, time 197999.80
3608 acceleration/energy drift too large 7.15836158292127
3609 25.7357034270101 split increased to 2 itime 991444
3611 acceleration/energy drift too large 5.74650167122276
3612 10.9649190029274 split increased to 2 itime 992540
3614 acceleration/energy drift too large 8.74458295681060
3615 33.2793340322996 split increased to 2 itime 993962
3617 acceleration/energy drift too large 12.8512992637313
3618 65.7288487992138 split increased to 2 itime 994516
3620 acceleration/energy drift too large 4.81937959442598
3621 12.5280390905933 split increased to 2 itime 994887
3623 acceleration/energy drift too large 6.33559315789479
3624 28.5393789350739 split increased to 2 itime 995588
3626 acceleration/energy drift too large 4.72205985443675
3627 12.6198064878400 split increased to 2 itime 996874
3629 acceleration/energy drift too large 7.47385327641237
3630 22.6954561670628 split increased to 2 itime 998506
3632 acceleration/energy drift too large 3.91779725444293
3633 23.2915438916753 split increased to 2 itime 998545
3635 Velocities reset to random values, time 199999.80
3636 REMD synchro at 1000000
3637 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
3639 writing restart at the end of run
3642 =================================== Timing ===================================
3644 MD calculations setup: 3.90625E-03
3645 Energy & gradient evaluation: 3.08043E+02
3646 Stochastic MD setup: 0.00000E+00
3647 Stochastic MD step setup: 0.00000E+00
3648 MD steps: 3.25070E+02
3651 ============================ End of MD calculation ===========================
3652 CG processor 0 is finishing work.
3653 Total wall clock time 325.085937500000 sec