1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1L2Y_MREMD.inp
5 Output file : 1L2Y_MREMD.out_GB000
7 Sidechain potential file :
8 /users/czarek/UNRES/export_v3/PARAM/scinter_GB.parm
9 SCp potential file : /users/czarek/UNRES/export_v3/PARAM/scp.parm
10 Electrostatic potential file :
11 /users/czarek/UNRES/export_v3/PARAM/electr_631Gdp.parm
12 Cumulant coefficient file :
13 /users/czarek/UNRES/export_v3/PARAM/fourier_opt.parm.1igd_hc_iter3_3
14 Torsional parameter file :
15 /users/czarek/UNRES/export_v3/PARAM/torsion_631Gdp.parm
16 Double torsional parameter file :
17 /users/czarek/UNRES/export_v3/PARAM/torsion_double_631Gdp.parm
18 SCCOR parameter file : /users/czarek/UNRES/export_v3/PARAM/rotcorr_AM1.parm
19 Bond & inertia constant file : /users/czarek/UNRES/export_v3/PARAM/bond.parm
20 Bending parameter file :
21 /users/czarek/UNRES/export_v3/PARAM/thetaml.5parm
22 Rotamer parameter file :
23 /users/czarek/UNRES/export_v3/PARAM/scgauss.parm
25 /users/czarek/UNRES/export_v3/PARAM/patterns.cart
26 --------------------------------------------------------------------------------
27 ********************************************************************************
28 United-residue force field calculation - parallel job.
29 ********************************************************************************
30 ### LAST MODIFIED 04/08/11 11:00AM by czarek
31 ++++ Compile info ++++
33 compiled Thu Dec 1 05:12:23 2011
34 compiled by czarek@matrix.chem.cornell.edu
36 OS release: 2.6.34.8-68.fc13.x86_64
37 OS version: #1 SMP Thu Feb 17 15:03:58 UTC 2011
39 CPPFLAGS = -DCRYST_BOND -DCRYST_THETA -DCRYST_S...
40 INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
43 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
44 FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...
45 FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
46 FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...
47 BIN = ../bin/unres_120111_mpich1_oldparm.exe
48 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...
51 object = unres.o arcos.o cartprint.o chainbuild...
52 ++++ End of compile info ++++
54 Potential is GB , exponents are 6 12
56 Disulfide bridge parameters:
57 S-S bridge energy: -5.50
58 d0cm: 3.78 akcm: 15.10
59 akth: 11.00 akct: 12.00
60 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
61 MPI: node= 0 iseed= -3059742
62 ran_num 0.273754117333397
68 Time limit (min): 960.0
70 Library routine used to diagonalize matrices.
72 =========================== Parameters of the MD run ===========================
75 positions: angstrom, time: 48.9 fs
76 velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2
77 energy: kcal/mol, temperature: K
79 Number of time steps: 1000000
80 Initial time step of numerical integration: 0.20000 natural units
82 A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps.
83 Short-range force cutoff 2.00 lambda 0.30
84 Maximum acceleration threshold to reduce the time step/increase split number: 10.00000
85 Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000
86 Maximum velocity threshold to reduce velocities: 20.00000
87 Frequency of property output: 10000
88 Frequency of coordinate output: 10000
89 Berendsen bath calculation
90 Temperature: 300.00000
91 Coupling constant (tau): 1.00000
92 Momenta will be reset at zero every 1000 steps
93 Velocities will be reset at random every 10000 steps
95 ============================== End of MD run setup =============================
103 tlist 250.000000000000 260.000000000000 270.000000000000
104 280.000000000000 290.000000000000 300.000000000000
105 310.000000000000 320.000000000000 330.000000000000
106 340.000000000000 350.000000000000 360.000000000000
107 370.000000000000 380.000000000000 390.000000000000
112 Total number of replicas 64
114 ============================== End of REMD run setup =============================
117 Energy-term weights (unscaled):
119 WSCC= 1.352790 (SC-SC)
120 WSCP= 1.593040 (SC-p)
121 WELEC= 0.715340 (p-p electr)
122 WVDWPP= 0.113710 (p-p VDW)
123 WBOND= 1.000000 (stretching)
124 WANG= 1.138730 (bending)
125 WSCLOC= 0.162580 (SC local)
126 WTOR= 1.985990 (torsional)
127 WTORD= 1.570690 (double torsional)
128 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
129 WEL_LOC= 0.160360 (multi-body 3-rd order)
130 WCORR4= 0.428870 (multi-body 4th order)
131 WCORR5= 0.000000 (multi-body 5th order)
132 WCORR6= 0.000000 (multi-body 6th order)
133 WSCCOR= 0.000000 (back-scloc correlation)
134 WTURN3= 1.687220 (turns, 3rd order)
135 WTURN4= 0.662300 (turns, 4th order)
136 WTURN6= 0.000000 (turns, 6th order)
138 Hydrogen-bonding correlation between contact pairs of peptide groups
140 Scaling factor of 1,4 SC-p interactions: 0.400
141 General scaling factor of SC-p interactions: 1.000
143 Energy-term weights (scaled):
145 WSCC= 1.352790 (SC-SC)
146 WSCP= 1.593040 (SC-p)
147 WELEC= 0.715340 (p-p electr)
148 WVDWPP= 0.113710 (p-p VDW)
149 WBOND= 1.000000 (stretching)
150 WANG= 1.138730 (bending)
151 WSCLOC= 0.162580 (SC local)
152 WTOR= 1.985990 (torsional)
153 WTORD= 1.570690 (double torsional)
154 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
155 WEL_LOC= 0.160360 (multi-body 3-rd order)
156 WCORR4= 0.428870 (multi-body 4th order)
157 WCORR5= 0.000000 (multi-body 5th order)
158 WCORR6= 0.000000 (multi-body 6th order)
159 WSCCOR= 0.000000 (back-scloc correlatkion)
160 WTURN3= 1.687220 (turns, 3rd order)
161 WTURN4= 0.662300 (turns, 4th order)
162 WTURN6= 0.000000 (turns, 6th order)
163 Reference temperature for weights calculation: 300.000000000000
164 Parameters of the SS-bond potential:
165 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
166 11.0000000000000 AKCT 12.0000000000000
167 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
169 EBR -5.50000000000000
170 PDB data will be read from file ../../1L2Y.pdb
172 Backbone and SC coordinates as read from the PDB
173 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051
174 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437
175 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850
176 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
177 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074
178 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853
179 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
180 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799
181 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146
182 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676
183 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593
184 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723
185 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058
186 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675
187 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546
188 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870
189 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986
190 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688
191 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856
192 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430
193 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488
194 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754
195 nsup= 20 nstart_sup= 2
219 Boundaries in phi angle sampling:
243 nsup= 20 nstart_sup= 2 nstart_seq= 2
244 NZ_START= 2 NZ_END= 21
246 Contact order: 0.308441558441558
247 Shifting contacts: 2 2
262 Extended chain initial geometry.
264 Geometry of the virtual chain.
265 Res d Theta Gamma Dsc Alpha Beta
266 D 1 0.000 0.000 0.000 0.000 0.000 0.000
267 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
268 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
269 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
270 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
271 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
272 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
273 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
274 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
275 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
276 GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000
277 GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000
278 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
279 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
280 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
281 GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000
282 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
283 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
284 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
285 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
286 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
287 D 22 3.800 90.000 180.000 0.000 0.000 0.000
290 ********************************************************************************
291 Processor 0: end reading molecular data.
292 ********************************************************************************
295 Replica exchange molecular dynamics (REMD) calculation.
297 ********************************************************************************
301 MREMD 64 time before 0.558593750000000
303 i2rep 1 1 1 1 2 2 2 2 3 3
304 3 3 4 4 4 4 5 5 5 5 6
305 6 6 6 7 7 7 7 8 8 8 8
306 9 9 9 9 10 10 10 10 11 11 11
307 11 12 12 12 12 13 13 13 13 14 14
308 14 14 15 15 15 15 16 16 16 16
309 i2set 1 1 1 1 1 1 1 1 1 1
310 1 1 1 1 1 1 1 1 1 1 1
311 1 1 1 1 1 1 1 1 1 1 1
312 1 1 1 1 1 1 1 1 1 1 1
313 1 1 1 1 1 1 1 1 1 1 1
315 i,j,il,il1,i_index(i,j,il,il1)
342 ndowna 13: 9 10 11 12
344 ndowna 14: 9 10 11 12
346 ndowna 15: 9 10 11 12
348 ndowna 16: 9 10 11 12
350 ndowna 17: 13 14 15 16
352 ndowna 18: 13 14 15 16
354 ndowna 19: 13 14 15 16
356 ndowna 20: 13 14 15 16
358 ndowna 21: 17 18 19 20
360 ndowna 22: 17 18 19 20
362 ndowna 23: 17 18 19 20
364 ndowna 24: 17 18 19 20
366 ndowna 25: 21 22 23 24
368 ndowna 26: 21 22 23 24
370 ndowna 27: 21 22 23 24
372 ndowna 28: 21 22 23 24
374 ndowna 29: 25 26 27 28
376 ndowna 30: 25 26 27 28
378 ndowna 31: 25 26 27 28
380 ndowna 32: 25 26 27 28
382 ndowna 33: 29 30 31 32
384 ndowna 34: 29 30 31 32
386 ndowna 35: 29 30 31 32
388 ndowna 36: 29 30 31 32
390 ndowna 37: 33 34 35 36
392 ndowna 38: 33 34 35 36
394 ndowna 39: 33 34 35 36
396 ndowna 40: 33 34 35 36
398 ndowna 41: 37 38 39 40
400 ndowna 42: 37 38 39 40
402 ndowna 43: 37 38 39 40
404 ndowna 44: 37 38 39 40
406 ndowna 45: 41 42 43 44
408 ndowna 46: 41 42 43 44
410 ndowna 47: 41 42 43 44
412 ndowna 48: 41 42 43 44
414 ndowna 49: 45 46 47 48
416 ndowna 50: 45 46 47 48
418 ndowna 51: 45 46 47 48
420 ndowna 52: 45 46 47 48
422 ndowna 53: 49 50 51 52
424 ndowna 54: 49 50 51 52
426 ndowna 55: 49 50 51 52
428 ndowna 56: 49 50 51 52
430 ndowna 57: 53 54 55 56
432 ndowna 58: 53 54 55 56
434 ndowna 59: 53 54 55 56
436 ndowna 60: 53 54 55 56
438 ndowna 61: 57 58 59 60
440 ndowna 62: 57 58 59 60
442 ndowna 63: 57 58 59 60
444 ndowna 64: 57 58 59 60
445 REMD Temperature: 250.00000
446 ====================MD calculation start====================
447 Initial velocities randomly generated
449 0 0.12886 0.05495 0.00594 0.00000 0.00000 0.00000
450 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
451 2 -0.15678 -0.01140 -0.13996 -0.01907 -0.05287 -0.09020
452 3 0.13945 0.00982 0.14258 -0.00794 -0.01506 0.13649
453 4 0.08867 0.20048 -0.00070 -0.12014 0.00095 -0.12042
454 5 -0.26468 -0.26163 -0.04016 -0.18982 -0.08866 0.05577
455 6 0.02379 -0.08578 0.00111 0.01956 0.02164 0.06186
456 7 0.12819 0.09785 0.10098 0.02754 0.11147 0.13591
457 8 -0.14509 0.04829 -0.04514 -0.08097 -0.05546 0.05046
458 9 0.00076 -0.06136 -0.11724 0.10533 -0.04728 -0.13041
459 10 0.26677 -0.07152 0.11926 0.06679 0.00076 0.10353
460 11 -0.37573 0.13788 -0.01625 0.00000 0.00000 0.00000
461 12 0.25693 -0.01210 0.07525 0.00000 0.00000 0.00000
462 13 -0.30693 0.08532 -0.09866 -0.02731 0.02783 -0.12092
463 14 0.37412 0.00837 -0.02785 0.22008 -0.17506 -0.02567
464 15 -0.12997 -0.03897 0.10342 -0.05840 -0.13283 -0.09576
465 16 -0.10187 -0.01487 0.01414 0.00000 0.00000 0.00000
466 17 0.07953 -0.04324 0.04216 0.02274 -0.12698 -0.03734
467 18 -0.15697 -0.13183 -0.12179 0.12163 -0.01552 -0.05818
468 19 0.12232 0.08896 -0.00534 0.01069 0.09294 -0.02183
469 20 -0.07573 -0.15222 0.15039 0.06752 -0.08884 -0.20281
470 21 0.00000 0.00000 0.00000 0.05227 0.09999 -0.05798
471 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
472 Calling the zero-angular momentum subroutine
473 vcm right after adjustment:
474 -1.398625787343875E-017 -2.031580523222126E-017 -5.717010517610002E-018
477 alpha-carbon coordinates centroid coordinates
479 D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
480 ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044
481 LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795
482 TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147
483 ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530
484 GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291
485 TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994
486 LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795
487 LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786
488 ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078
489 GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000
490 GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000
491 PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456
492 SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587
493 SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587
494 GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000
495 ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767
496 PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456
497 PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456
498 PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456
499 SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587
500 D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000
502 Geometry of the virtual chain.
503 Res d Theta Gamma Dsc Alpha Beta
504 D 1 0.000 0.000 0.000 0.000 0.000 0.000
505 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
506 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
507 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
508 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
509 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
510 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
511 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
512 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
513 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
514 GLY 11 3.800 90.000 180.000 0.000 180.000 180.000
515 GLY 12 3.800 90.000 180.000 0.000 180.000 180.000
516 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
517 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
518 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
519 GLY 16 3.800 90.000 180.000 0.000 180.000 180.000
520 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
521 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
522 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
523 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
524 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
525 D 22 3.800 90.000 180.000 0.000 180.000 180.000
526 Potential energy and its components
528 Virtual-chain energies:
530 EVDW= -1.947821E+01 WEIGHT= 1.352790D+00 (SC-SC)
531 EVDW2= 2.387106E+01 WEIGHT= 1.593040D+00 (SC-p)
532 EES= -7.520330E+00 WEIGHT= 8.010569D-01 (p-p)
533 EVDWPP= -2.624923E+01 WEIGHT= 1.137100D-01 (p-p VDW)
534 ESTR= 8.665144E-27 WEIGHT= 1.000000D+00 (stretching)
535 EBE= 1.082023E+00 WEIGHT= 1.138730D+00 (bending)
536 ESC= 9.168846E+01 WEIGHT= 1.625800D-01 (SC local)
537 ETORS= 2.664535E-15 WEIGHT= 2.223965D+00 (torsional)
538 ETORSD= -2.547586E+00 WEIGHT= 1.930120D+00 (double torsional)
539 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
540 ECORR4= -4.501075E+00 WEIGHT= 5.672548D-01 (multi-body)
541 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
542 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
543 EELLO= 2.197932E+01 WEIGHT= 1.970561D-01 (electrostatic-local)
544 ETURN3= -1.258124E+00 WEIGHT= 2.073316D+00 (turns, 3rd order)
545 ETURN4= 9.498513E+00 WEIGHT= 8.760064D-01 (turns, 4th order)
546 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
547 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
548 EDIHC= 0.000000E+00 (dihedral angle constraints)
549 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
550 UCONST= 0.000000E+00 (Constraint energy)
551 ETOT= 2.138049E+01 (total)
554 Kinetic energy 2.17187E+01
555 potential energy 2.13805E+01
556 total energy 4.30992E+01
558 maximum acceleration 9.38160E-01
560 Setup time 0.570312500000000
561 Velocities reset to random values, time 1999.80
562 Velocities reset to random values, time 3999.80
563 Velocities reset to random values, time 5999.80
564 Velocities reset to random values, time 7999.80
565 Velocities reset to random values, time 9999.80
566 Velocities reset to random values, time 11999.80
567 Velocities reset to random values, time 13999.80
568 Velocities reset to random values, time 15999.80
569 Velocities reset to random values, time 17999.80
570 Velocities reset to random values, time 19999.80
571 REMD synchro at 100000
572 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
574 REMD gather times= 48.9648437500000 0.000000000000000E+000
575 REMD writing rst time= 3.906250000000000E-003
576 REMD writing traj time= 3.906250000000000E-003
577 REMD exchange temp,ene
578 1 250.00000 -39.67372
579 -36.30166 32.72179 -54.56290 -39.55010 0.00000 0.00000
580 3.08487 12.70367 -2.83166 0.00000 -26.50360 72.57253
581 6.34108 -3.65085 0.00000 -28.63292 13.56629 0.00000
582 0.00000 0.00000 0.00000 0.00000 0.00000
583 2 250.00000 -62.62111
584 -41.59676 50.77996 -106.56078 -79.49191 0.00000 0.00000
585 -5.89920 20.16198 -1.82034 0.00000 -32.13350 70.24861
586 9.60944 0.52606 0.00000 -5.54880 7.57934 0.00000
587 0.00000 0.00000 0.00000 0.00000 0.00000
588 3 250.00000 -48.50670
589 -41.85824 48.87889 -79.55021 -55.16857 0.00000 0.00000
590 3.60254 12.28323 -0.66799 0.00000 -27.82961 79.55452
591 5.07753 -0.49013 0.00000 -21.17697 10.49803 0.00000
592 0.00000 0.00000 0.00000 0.00000 0.00000
593 4 250.00000 -52.95301
594 -45.12631 30.85527 -35.94080 -26.74840 0.00000 0.00000
595 7.77752 6.33300 4.23167 0.00000 -25.82854 66.44332
596 1.30709 -1.57256 0.00000 -38.15174 7.60954 0.00000
597 0.00000 0.00000 0.00000 0.00000 0.00000
598 5 260.00000 -54.66482
599 -40.76554 62.03635 -120.39401 -86.41349 0.00000 0.00000
600 -1.36565 20.07166 -3.99891 0.00000 -32.96689 69.68727
601 10.26617 -0.12824 0.00000 -7.69058 11.31102 0.00000
602 0.00000 0.00000 0.00000 0.00000 0.00000
603 6 260.00000 -55.15785
604 -43.14116 39.01555 -61.85330 -44.73323 0.00000 0.00000
605 -1.86058 11.97929 -1.83460 0.00000 -35.77185 94.87189
606 6.13422 -0.07881 0.00000 -46.60722 9.12427 0.00000
607 0.00000 0.00000 0.00000 0.00000 0.00000
608 7 260.00000 -62.75121
609 -45.01988 70.76746 -147.23911 -113.11222 0.00000 0.00000
610 -1.04871 20.81495 1.37814 0.00000 -25.10078 78.79253
611 11.89834 -2.70583 0.00000 22.06691 11.94315 0.00000
612 0.00000 0.00000 0.00000 0.00000 0.00000
613 8 260.00000 -55.48750
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779 -35.44367 24.53123 -28.92079 -18.97156 0.00000 0.00000
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820 4.25995 2.31158 5.18637 0.00000 -26.08962 113.98766
821 3.78984 1.35022 0.00000 -23.92964 13.34575 0.00000
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825 2.96475 10.86475 0.21106 0.00000 -27.67972 77.58155
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829 -24.73931 15.89374 -13.88741 -6.93980 0.00000 0.00000
830 8.62779 5.94827 5.51756 0.00000 -19.44877 77.53695
831 1.93216 -1.75746 0.00000 -20.70631 13.22072 0.00000
832 0.00000 0.00000 0.00000 0.00000 0.00000
833 52 370.00000 -10.51055
834 -19.62553 9.23622 -4.18885 -2.14546 0.00000 0.00000
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838 53 380.00000 -10.15407
839 -28.92463 17.19157 -15.40176 -9.82003 0.00000 0.00000
840 11.91188 6.36964 4.44616 0.00000 -23.26316 60.95707
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855 6.53749 4.61170 4.86941 0.00000 -20.88594 100.78848
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857 0.00000 0.00000 0.00000 0.00000 0.00000
858 57 390.00000 -4.79431
859 -25.95058 17.22478 -21.91541 -12.90087 0.00000 0.00000
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861 5.19524 -1.26197 0.00000 -24.43494 13.98154 0.00000
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863 58 390.00000 -4.83912
864 -20.22439 14.21962 -15.34957 -10.28333 0.00000 0.00000
865 2.10349 6.17050 1.28088 0.00000 -21.86778 61.62035
866 6.25747 -0.96410 0.00000 -21.86219 11.82715 0.00000
867 0.00000 0.00000 0.00000 0.00000 0.00000
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869 -31.59691 18.11985 -17.72879 -11.76262 0.00000 0.00000
870 6.63879 3.35084 4.60021 0.00000 -23.72612 57.99292
871 3.37750 0.00178 0.00000 -25.61134 18.22453 0.00000
872 0.00000 0.00000 0.00000 0.00000 0.00000
873 60 390.00000 -7.37070
874 -24.09138 14.97439 -12.85211 -7.37585 0.00000 0.00000
875 4.17709 4.53912 3.83580 0.00000 -22.65494 75.56124
876 5.31640 -2.42739 0.00000 -21.98339 13.62177 0.00000
877 0.00000 0.00000 0.00000 0.00000 0.00000
879 -23.49082 13.99540 -11.39819 -6.56136 0.00000 0.00000
880 5.88151 4.86138 6.18452 0.00000 -20.32258 101.05658
881 3.01836 -1.64741 0.00000 -20.39325 16.51472 0.00000
882 0.00000 0.00000 0.00000 0.00000 0.00000
884 -21.76236 13.46216 -9.06134 -4.58599 0.00000 0.00000
885 9.13621 2.82645 6.03253 0.00000 -22.97199 133.29902
886 2.13758 -1.09786 0.00000 -19.10765 15.44337 0.00000
887 0.00000 0.00000 0.00000 0.00000 0.00000
888 63 400.00000 -2.33729
889 -26.43898 18.38232 -17.90356 -8.58413 0.00000 0.00000
890 13.47449 5.36049 6.57654 0.00000 -19.84964 87.42365
891 3.29118 -2.47124 0.00000 -25.91748 15.63903 0.00000
892 0.00000 0.00000 0.00000 0.00000 0.00000
893 64 400.00000 -6.01778
894 -29.61455 14.86142 -13.88834 -7.27677 0.00000 0.00000
895 7.86566 3.34123 4.88368 0.00000 -24.31559 102.68948
896 7.07012 -0.77488 0.00000 -18.85670 16.60408 0.00000
897 0.00000 0.00000 0.00000 0.00000 0.00000
898 Enter exchnge, remd_m 4 nodes 64
1157 ACC 1 250.00000 0.75000 4
1158 ACC 2 260.00000 1.00000 4
1159 ACC 3 270.00000 1.00000 4
1160 ACC 4 280.00000 0.75000 4
1161 ACC 5 290.00000 0.75000 4
1162 ACC 6 300.00000 0.75000 4
1163 ACC 7 310.00000 0.00000 4
1164 ACC 8 320.00000 1.00000 4
1165 ACC 9 330.00000 0.50000 4
1166 ACC 10 340.00000 0.75000 4
1167 ACC 11 350.00000 0.75000 4
1168 ACC 12 360.00000 0.75000 4
1169 ACC 13 370.00000 1.00000 4
1170 ACC 14 380.00000 0.75000 4
1171 ACC 15 390.00000 0.50000 4
1172 REMD scatter time= 0.000000000000000E+000
1173 REMD exchange time= 7.812500000000000E-003
1174 Velocities reset to random values, time 21999.80
1175 Velocities reset to random values, time 23999.80
1176 Velocities reset to random values, time 25999.80
1177 Velocities reset to random values, time 27999.80
1178 Velocities reset to random values, time 29999.80
1179 Velocities reset to random values, time 31999.80
1180 Velocities reset to random values, time 33999.80
1181 Velocities reset to random values, time 35999.80
1182 Velocities reset to random values, time 37999.80
1183 Velocities reset to random values, time 39999.80
1184 REMD synchro at 200000
1185 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1187 REMD gather times= 98.2773437500000 0.000000000000000E+000
1188 REMD writing rst time= 3.906250000000000E-003
1189 REMD writing traj time= 3.906250000000000E-003
1190 REMD exchange temp,ene
1191 1 310.00000 -28.55583
1192 -31.53227 31.19184 -58.89213 -44.17759 0.00000 0.00000
1193 -1.83632 14.29374 -3.64495 0.00000 -33.28115 73.59227
1194 8.85291 -0.58572 0.00000 -33.63928 16.21884 0.00000
1195 0.00000 0.00000 0.00000 0.00000 0.00000
1196 2 250.00000 -54.53549
1197 -36.61499 54.75530 -106.23494 -79.10866 0.00000 0.00000
1198 -5.54511 17.70437 -7.05157 0.00000 -28.55854 59.17651
1199 9.09621 1.22276 0.00000 -11.13640 9.88384 0.00000
1200 0.00000 0.00000 0.00000 0.00000 0.00000
1201 3 260.00000 -46.00681
1202 -44.92327 40.30330 -70.57157 -52.42526 0.00000 0.00000
1203 -1.15220 13.91112 -2.42642 0.00000 -21.48999 70.61526
1204 8.40413 -3.15360 0.00000 -14.47866 10.94331 0.00000
1205 0.00000 0.00000 0.00000 0.00000 0.00000
1206 4 290.00000 -38.04290
1207 -36.48438 36.81966 -68.27350 -51.47455 0.00000 0.00000
1208 3.07454 15.19115 2.45798 0.00000 -29.06286 64.42348
1209 8.05473 -1.48354 0.00000 -25.56998 8.73765 0.00000
1210 0.00000 0.00000 0.00000 0.00000 0.00000
1211 5 250.00000 -65.37568
1212 -46.93107 55.99782 -97.72340 -72.94656 0.00000 0.00000
1213 0.10282 17.78029 -0.62177 0.00000 -33.86824 51.99160
1214 7.66447 -2.16361 0.00000 -27.10722 12.55384 0.00000
1215 0.00000 0.00000 0.00000 0.00000 0.00000
1216 6 260.00000 -58.82715
1217 -48.31575 36.70372 -54.42445 -39.36569 0.00000 0.00000
1218 3.23667 9.11477 1.35436 0.00000 -32.74800 75.69947
1219 5.95904 -0.31590 0.00000 -42.01437 9.46694 0.00000
1220 0.00000 0.00000 0.00000 0.00000 0.00000
1221 7 260.00000 -58.00262
1222 -37.86279 65.37186 -129.82101 -101.95076 0.00000 0.00000
1223 -0.19030 17.38524 -1.14848 0.00000 -30.85816 64.54880
1224 12.54707 -2.11853 0.00000 -4.12778 14.06339 0.00000
1225 0.00000 0.00000 0.00000 0.00000 0.00000
1226 8 300.00000 -34.19440
1227 -40.51459 38.74312 -67.86545 -48.33016 0.00000 0.00000
1228 5.09810 13.87733 0.95164 0.00000 -32.06643 98.97707
1229 7.60067 -1.03030 0.00000 -19.46518 12.46643 0.00000
1230 0.00000 0.00000 0.00000 0.00000 0.00000
1231 9 250.00000 -61.47572
1232 -41.27011 55.64934 -113.89689 -76.65380 0.00000 0.00000
1233 -6.36147 18.77863 -6.46130 0.00000 -30.48495 68.75179
1234 9.35404 0.68776 0.00000 -11.54739 11.12125 0.00000
1235 0.00000 0.00000 0.00000 0.00000 0.00000
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1382 -31.34540 15.79937 -12.35496 -10.62537 0.00000 0.00000
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1435 0.00000 0.00000 0.00000 0.00000 0.00000
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1447 -27.69932 15.02574 -12.84001 -8.98521 0.00000 0.00000
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1450 0.00000 0.00000 0.00000 0.00000 0.00000
1451 53 370.00000 -17.26835
1452 -30.98215 20.88096 -23.17028 -14.93446 0.00000 0.00000
1453 5.50438 6.89445 2.96070 0.00000 -25.72791 110.95398
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1471 57 390.00000 -2.69666
1472 -28.42291 18.35889 -19.36287 -12.57388 0.00000 0.00000
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1476 58 380.00000 -0.29741
1477 -25.61603 17.75504 -17.70199 -10.24468 0.00000 0.00000
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1481 59 390.00000 4.69347
1482 -19.37128 10.01765 -7.46294 -3.68128 0.00000 0.00000
1483 7.98333 3.39328 3.37521 0.00000 -18.78938 88.56864
1484 2.07112 -1.20929 0.00000 -15.37119 21.01775 0.00000
1485 0.00000 0.00000 0.00000 0.00000 0.00000
1486 60 380.00000 -5.01399
1487 -25.36076 14.64026 -15.83854 -9.16355 0.00000 0.00000
1488 2.58488 8.51266 4.77744 0.00000 -22.42657 56.30357
1489 4.33586 -0.07703 0.00000 -23.32445 17.66380 0.00000
1490 0.00000 0.00000 0.00000 0.00000 0.00000
1491 61 400.00000 -3.39598
1492 -26.85007 16.42039 -21.32962 -13.06739 0.00000 0.00000
1493 4.45177 6.99152 1.08412 0.00000 -26.26680 134.00605
1494 5.45657 0.52091 0.00000 -19.67570 14.68468 0.00000
1495 0.00000 0.00000 0.00000 0.00000 0.00000
1496 62 390.00000 -11.55271
1497 -26.85148 18.57705 -14.65038 -9.97040 0.00000 0.00000
1498 8.63743 3.02387 3.66285 0.00000 -21.39956 84.47508
1499 1.56003 -0.89422 0.00000 -23.27467 12.14390 0.00000
1500 0.00000 0.00000 0.00000 0.00000 0.00000
1501 63 390.00000 -2.99051
1502 -24.32566 14.97593 -14.85469 -7.02988 0.00000 0.00000
1503 5.19486 5.21790 4.44605 0.00000 -21.20424 85.90135
1504 1.59569 -0.02016 0.00000 -20.83283 18.49077 0.00000
1505 0.00000 0.00000 0.00000 0.00000 0.00000
1506 64 400.00000 3.74693
1507 -27.04722 21.74460 -26.97176 -15.64192 0.00000 0.00000
1508 2.72259 7.50242 -1.31858 0.00000 -25.60324 101.58665
1509 8.46079 0.13235 0.00000 -24.87012 18.45794 0.00000
1510 0.00000 0.00000 0.00000 0.00000 0.00000
1511 Enter exchnge, remd_m 4 nodes 64
1770 ACC 1 250.00000 0.75000 8
1771 ACC 2 260.00000 1.00000 8
1772 ACC 3 270.00000 0.75000 8
1773 ACC 4 280.00000 0.62500 8
1774 ACC 5 290.00000 0.62500 8
1775 ACC 6 300.00000 0.62500 8
1776 ACC 7 310.00000 0.25000 8
1777 ACC 8 320.00000 0.75000 8
1778 ACC 9 330.00000 0.75000 8
1779 ACC 10 340.00000 0.75000 8
1780 ACC 11 350.00000 0.75000 8
1781 ACC 12 360.00000 0.75000 8
1782 ACC 13 370.00000 1.00000 8
1783 ACC 14 380.00000 0.75000 8
1784 ACC 15 390.00000 0.62500 8
1785 REMD scatter time= 0.000000000000000E+000
1786 REMD exchange time= 7.812500000000000E-003
1787 Velocities reset to random values, time 41999.80
1788 Velocities reset to random values, time 43999.80
1789 Velocities reset to random values, time 45999.80
1790 Velocities reset to random values, time 47999.80
1791 Velocities reset to random values, time 49999.80
1792 Velocities reset to random values, time 51999.80
1793 Velocities reset to random values, time 53999.80
1794 Velocities reset to random values, time 55999.80
1795 Velocities reset to random values, time 57999.80
1796 Velocities reset to random values, time 59999.80
1797 REMD synchro at 300000
1798 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1800 REMD gather times= 147.941406250000 0.000000000000000E+000
1801 REMD writing rst time= 3.906250000000000E-003
1802 REMD writing traj time= 3.906250000000000E-003
1803 REMD exchange temp,ene
1804 1 300.00000 -41.86598
1805 -39.19089 35.44404 -61.28864 -41.84315 0.00000 0.00000
1806 -4.36851 10.13486 -0.89748 0.00000 -31.95306 66.57211
1807 7.46355 3.57697 0.00000 -35.94810 9.87937 0.00000
1808 0.00000 0.00000 0.00000 0.00000 0.00000
1809 2 280.00000 -50.68687
1810 -38.94731 38.77464 -72.35159 -53.53490 0.00000 0.00000
1811 1.95599 14.89914 -3.24289 0.00000 -37.49801 71.77977
1812 7.80719 -0.32189 0.00000 -30.67029 13.95301 0.00000
1813 0.00000 0.00000 0.00000 0.00000 0.00000
1814 3 260.00000 -49.25193
1815 -37.89117 48.15433 -85.16528 -61.07299 0.00000 0.00000
1816 0.41981 14.25576 1.08679 0.00000 -31.43958 85.67044
1817 8.04414 -2.21656 0.00000 -21.65285 6.60587 0.00000
1818 0.00000 0.00000 0.00000 0.00000 0.00000
1819 4 290.00000 -36.39428
1820 -42.23700 38.11234 -65.27216 -45.98757 0.00000 0.00000
1821 -0.17490 14.37861 -2.85211 0.00000 -30.90600 83.51073
1822 7.01456 -0.78870 0.00000 -30.97669 17.71607 0.00000
1823 0.00000 0.00000 0.00000 0.00000 0.00000
1824 5 260.00000 -54.22747
1825 -42.91653 43.21872 -87.17650 -64.20112 0.00000 0.00000
1826 -5.95243 17.36945 -2.24245 0.00000 -35.70418 68.96921
1827 10.32766 0.56175 0.00000 -21.17088 14.72730 0.00000
1828 0.00000 0.00000 0.00000 0.00000 0.00000
1829 6 290.00000 -47.11236
1830 -43.45351 52.91111 -101.86205 -75.54419 0.00000 0.00000
1831 -7.06675 17.58801 -1.96083 0.00000 -27.99806 96.82841
1832 9.71261 -0.39591 0.00000 -3.15065 5.47383 0.00000
1833 0.00000 0.00000 0.00000 0.00000 0.00000
1834 7 250.00000 -67.50674
1835 -42.23741 96.28984 -193.22912 -151.75177 0.00000 0.00000
1836 -0.53560 24.12435 4.98764 0.00000 -28.49679 57.90623
1837 13.70839 -2.86164 0.00000 98.21179 9.73083 0.00000
1838 0.00000 0.00000 0.00000 0.00000 0.00000
1839 8 310.00000 -30.85764
1840 -37.85600 25.96526 -30.34399 -22.24972 0.00000 0.00000
1841 8.27868 6.98848 5.69551 0.00000 -28.11279 81.77590
1842 1.67968 -1.96064 0.00000 -37.84202 15.76479 0.00000
1843 0.00000 0.00000 0.00000 0.00000 0.00000
1844 9 250.00000 -67.90485
1845 -48.68604 53.62436 -109.54255 -80.24134 0.00000 0.00000
1846 -2.75283 19.34200 -2.13978 0.00000 -30.71829 87.35392
1847 9.62865 -0.29611 0.00000 -1.13854 8.17838 0.00000
1848 0.00000 0.00000 0.00000 0.00000 0.00000
1849 10 250.00000 -58.14297
1850 -44.57531 52.81325 -101.83746 -73.91772 0.00000 0.00000
1851 -3.85845 17.35248 -6.19766 0.00000 -27.96374 84.41910
1852 6.50370 0.20025 0.00000 4.78798 14.46792 0.00000
1853 0.00000 0.00000 0.00000 0.00000 0.00000
1854 11 270.00000 -48.63895
1855 -41.48508 46.31919 -101.74683 -72.59343 0.00000 0.00000
1856 0.92422 20.54515 -2.98648 0.00000 -31.38762 86.56506
1857 9.20558 -0.80144 0.00000 1.16473 15.15706 0.00000
1858 0.00000 0.00000 0.00000 0.00000 0.00000
1859 12 260.00000 -54.15550
1860 -43.02844 54.29628 -106.09245 -77.11709 0.00000 0.00000
1861 -2.64200 20.27156 -1.80634 0.00000 -33.89813 76.92498
1862 8.81500 -2.02870 0.00000 18.54811 12.56821 0.00000
1863 0.00000 0.00000 0.00000 0.00000 0.00000
1864 13 280.00000 -53.93795
1865 -45.73545 51.78219 -100.75607 -73.39920 0.00000 0.00000
1866 -7.88794 18.32365 -0.44969 0.00000 -33.43352 63.65450
1867 10.56280 0.11865 0.00000 6.75046 9.36672 0.00000
1868 0.00000 0.00000 0.00000 0.00000 0.00000
1869 14 280.00000 -48.53469
1870 -47.41556 55.52925 -108.52673 -81.09991 0.00000 0.00000
1871 -3.81327 19.98711 -1.93388 0.00000 -34.61541 83.73243
1872 11.91725 0.31505 0.00000 -10.23906 14.84079 0.00000
1873 0.00000 0.00000 0.00000 0.00000 0.00000
1874 15 270.00000 -53.14390
1875 -45.26229 45.91498 -97.42934 -72.24836 0.00000 0.00000
1876 -1.21271 20.06936 -2.62451 0.00000 -32.74747 84.20598
1877 12.18320 -1.27856 0.00000 -15.75340 12.31739 0.00000
1878 0.00000 0.00000 0.00000 0.00000 0.00000
1879 16 250.00000 -66.34262
1880 -47.49522 56.54041 -107.76006 -80.70499 0.00000 0.00000
1881 -4.84302 17.82421 -1.77313 0.00000 -31.79869 72.87973
1882 12.40715 -0.98752 0.00000 -27.68750 7.31459 0.00000
1883 0.00000 0.00000 0.00000 0.00000 0.00000
1884 17 270.00000 -46.08809
1885 -38.01852 48.64925 -105.32202 -73.40167 0.00000 0.00000
1886 -3.79850 17.09162 -2.01119 0.00000 -32.96940 64.23960
1887 12.59851 2.31080 0.00000 -10.81566 13.19502 0.00000
1888 0.00000 0.00000 0.00000 0.00000 0.00000
1889 18 310.00000 -34.71105
1890 -34.56399 25.71609 -34.03811 -20.63935 0.00000 0.00000
1891 1.27274 7.63397 -0.47000 0.00000 -31.45541 76.48278
1892 3.39128 -0.10508 0.00000 -27.96300 11.07246 0.00000
1893 0.00000 0.00000 0.00000 0.00000 0.00000
1894 19 320.00000 -35.01386
1895 -39.04272 25.04860 -34.77139 -23.30539 0.00000 0.00000
1896 0.32593 7.70549 -1.33648 0.00000 -27.40740 84.88880
1897 2.97627 1.18386 0.00000 -31.72615 12.88964 0.00000
1898 0.00000 0.00000 0.00000 0.00000 0.00000
1899 20 280.00000 -48.65852
1900 -40.68347 41.58936 -80.21713 -58.94296 0.00000 0.00000
1901 -2.99025 17.00098 -2.96933 0.00000 -32.59516 86.60724
1902 7.69115 -0.43781 0.00000 -21.98888 10.61439 0.00000
1903 0.00000 0.00000 0.00000 0.00000 0.00000
1904 21 270.00000 -51.62679
1905 -36.90505 50.38134 -107.16819 -79.14820 0.00000 0.00000
1906 -2.54059 20.30320 -2.89744 0.00000 -30.83022 69.54139
1907 9.40950 -0.05560 0.00000 5.61212 7.91612 0.00000
1908 0.00000 0.00000 0.00000 0.00000 0.00000
1909 22 290.00000 -36.99958
1910 -39.40845 47.77551 -99.16238 -72.39955 0.00000 0.00000
1911 -1.58258 20.44473 -1.47976 0.00000 -29.94355 98.45150
1912 8.44048 -1.13272 0.00000 -3.81079 14.40227 0.00000
1913 0.00000 0.00000 0.00000 0.00000 0.00000
1914 23 300.00000 -39.81551
1915 -34.99472 39.91082 -77.78539 -54.16390 0.00000 0.00000
1916 -2.52451 15.29897 -2.87176 0.00000 -36.89434 56.52408
1917 9.95628 0.31247 0.00000 -27.38790 14.98521 0.00000
1918 0.00000 0.00000 0.00000 0.00000 0.00000
1919 24 260.00000 -58.68035
1920 -45.44503 51.40740 -105.46020 -78.58327 0.00000 0.00000
1921 -1.21440 20.17541 -2.53807 0.00000 -32.12861 74.88115
1922 9.47866 -0.87611 0.00000 3.23550 13.22069 0.00000
1923 0.00000 0.00000 0.00000 0.00000 0.00000
1924 25 320.00000 -34.31232
1925 -42.33098 22.49531 -29.67016 -19.49779 0.00000 0.00000
1926 1.81012 8.11394 1.80178 0.00000 -26.73833 92.36582
1927 3.50580 -0.53682 0.00000 -30.57126 13.90121 0.00000
1928 0.00000 0.00000 0.00000 0.00000 0.00000
1929 26 300.00000 -30.85117
1930 -30.68147 33.64956 -64.50218 -46.99076 0.00000 0.00000
1931 -3.05014 13.68119 -3.64597 0.00000 -32.53590 79.15991
1932 8.62599 0.35202 0.00000 -17.35008 11.63252 0.00000
1933 0.00000 0.00000 0.00000 0.00000 0.00000
1934 27 290.00000 -52.36077
1935 -39.11412 39.69020 -74.22407 -55.50495 0.00000 0.00000
1936 -2.50027 14.82680 -2.01088 0.00000 -33.49420 65.05912
1937 6.88629 1.43538 0.00000 -38.10890 8.29071 0.00000
1938 0.00000 0.00000 0.00000 0.00000 0.00000
1939 28 300.00000 -34.55656
1940 -36.42886 42.45761 -86.32962 -53.80150 0.00000 0.00000
1941 0.63504 17.62172 -7.13676 0.00000 -31.71426 80.78430
1942 11.53005 0.19205 0.00000 -7.43558 7.43470 0.00000
1943 0.00000 0.00000 0.00000 0.00000 0.00000
1944 29 320.00000 -38.87264
1945 -41.90340 37.29527 -62.94296 -43.52356 0.00000 0.00000
1946 2.41354 12.55558 -4.68869 0.00000 -33.72614 62.13473
1947 8.91639 1.70545 0.00000 -40.10921 14.16609 0.00000
1948 0.00000 0.00000 0.00000 0.00000 0.00000
1949 30 350.00000 -8.11015
1950 -25.06635 21.59023 -23.58247 -16.42816 0.00000 0.00000
1951 4.27009 7.30484 0.28174 0.00000 -26.76637 68.04717
1952 6.76681 -2.52946 0.00000 -30.49058 14.95693 0.00000
1953 0.00000 0.00000 0.00000 0.00000 0.00000
1954 31 340.00000 -21.22593
1955 -31.81956 30.88622 -51.98053 -33.71561 0.00000 0.00000
1956 3.70691 9.94598 2.03225 0.00000 -24.39630 76.03482
1957 3.92415 -0.45133 0.00000 -13.39771 12.41099 0.00000
1958 0.00000 0.00000 0.00000 0.00000 0.00000
1959 32 330.00000 -12.05021
1960 -24.84579 29.27278 -49.42164 -30.05154 0.00000 0.00000
1961 0.48060 10.26895 -1.45359 0.00000 -34.53981 66.56470
1962 5.81034 3.91484 0.00000 -25.54941 19.28145 0.00000
1963 0.00000 0.00000 0.00000 0.00000 0.00000
1964 33 310.00000 -29.86237
1965 -36.84007 33.20444 -60.42073 -45.61477 0.00000 0.00000
1966 -1.50694 14.11961 0.11666 0.00000 -31.80129 84.20823
1967 7.68652 -1.14666 0.00000 -25.21544 17.17424 0.00000
1968 0.00000 0.00000 0.00000 0.00000 0.00000
1969 34 360.00000 -1.83862
1970 -27.72026 18.87865 -19.49177 -11.08517 0.00000 0.00000
1971 4.64220 6.57361 5.01208 0.00000 -23.31135 81.06587
1972 5.15953 -1.22937 0.00000 -27.81671 18.80349 0.00000
1973 0.00000 0.00000 0.00000 0.00000 0.00000
1974 35 390.00000 -15.16943
1975 -31.01224 17.69675 -17.68179 -11.21942 0.00000 0.00000
1976 5.34629 3.99195 4.59251 0.00000 -19.67900 92.88216
1977 3.39719 -1.42802 0.00000 -24.11457 10.89601 0.00000
1978 0.00000 0.00000 0.00000 0.00000 0.00000
1979 36 340.00000 -27.02673
1980 -34.59994 27.69043 -47.29559 -32.06959 0.00000 0.00000
1981 1.51359 10.47659 -0.73949 0.00000 -27.90297 75.87948
1982 5.98494 0.64183 0.00000 -23.01175 12.73308 0.00000
1983 0.00000 0.00000 0.00000 0.00000 0.00000
1984 37 310.00000 -30.04108
1985 -31.99862 27.62618 -44.72347 -30.96738 0.00000 0.00000
1986 0.02283 9.40582 -0.88129 0.00000 -31.41349 73.94821
1987 7.11872 1.57837 0.00000 -30.22441 9.28217 0.00000
1988 0.00000 0.00000 0.00000 0.00000 0.00000
1989 38 330.00000 -27.19181
1990 -36.76769 21.72118 -22.99122 -14.82323 0.00000 0.00000
1991 2.40113 5.37988 1.52746 0.00000 -27.80317 79.97865
1992 2.27725 0.46389 0.00000 -29.85606 16.58816 0.00000
1993 0.00000 0.00000 0.00000 0.00000 0.00000
1994 39 330.00000 -39.59583
1995 -40.80677 29.83168 -42.26328 -29.10020 0.00000 0.00000
1996 2.07964 8.67124 1.89533 0.00000 -30.16415 61.48703
1997 3.52663 -0.31412 0.00000 -30.73752 14.10859 0.00000
1998 0.00000 0.00000 0.00000 0.00000 0.00000
1999 40 370.00000 -3.53319
2000 -23.63052 12.37425 -7.80576 -4.28447 0.00000 0.00000
2001 3.10225 4.30914 3.51302 0.00000 -21.39292 118.17923
2002 2.19637 0.40097 0.00000 -18.01904 10.63784 0.00000
2003 0.00000 0.00000 0.00000 0.00000 0.00000
2004 41 340.00000 -17.96443
2005 -37.48005 23.84372 -28.20211 -17.96536 0.00000 0.00000
2006 7.00738 7.21438 5.65015 0.00000 -28.47341 87.02366
2007 4.81350 0.77168 0.00000 -31.61852 17.25737 0.00000
2008 0.00000 0.00000 0.00000 0.00000 0.00000
2009 42 350.00000 -14.67186
2010 -32.73604 32.44959 -59.41456 -42.24579 0.00000 0.00000
2011 -1.18279 14.18647 -0.65010 0.00000 -29.12477 82.59740
2012 9.34140 -1.14098 0.00000 -23.08030 17.18240 0.00000
2013 0.00000 0.00000 0.00000 0.00000 0.00000
2014 43 350.00000 -22.59151
2015 -32.12057 26.85748 -46.97276 -30.02169 0.00000 0.00000
2016 1.88577 12.71057 -3.34046 0.00000 -32.05821 88.50204
2017 6.81278 1.56549 0.00000 -34.46653 13.36664 0.00000
2018 0.00000 0.00000 0.00000 0.00000 0.00000
2019 44 320.00000 -26.17637
2020 -39.11218 37.77156 -69.31932 -48.81273 0.00000 0.00000
2021 -6.37073 12.62687 -3.00470 0.00000 -28.86222 99.16668
2022 10.37142 0.34041 0.00000 -20.71282 14.29257 0.00000
2023 0.00000 0.00000 0.00000 0.00000 0.00000
2024 45 340.00000 -11.83186
2025 -29.29183 16.76108 -10.46546 -7.24066 0.00000 0.00000
2026 11.85769 2.91523 5.64252 0.00000 -20.26999 81.19124
2027 0.39461 -2.07229 0.00000 -20.79362 16.04055 0.00000
2028 0.00000 0.00000 0.00000 0.00000 0.00000
2029 46 330.00000 -14.90914
2030 -33.57906 18.14794 -14.26628 -8.28182 0.00000 0.00000
2031 10.85497 4.66464 2.53733 0.00000 -20.22261 89.62640
2032 0.16006 -1.10080 0.00000 -23.22976 16.60007 0.00000
2033 0.00000 0.00000 0.00000 0.00000 0.00000
2034 47 400.00000 0.29784
2035 -30.64189 15.70939 -14.69078 -9.38867 0.00000 0.00000
2036 5.09099 6.21686 4.47201 0.00000 -18.98682 93.73442
2037 2.78950 -0.30756 0.00000 -23.99448 23.58341 0.00000
2038 0.00000 0.00000 0.00000 0.00000 0.00000
2039 48 350.00000 -17.96058
2040 -28.60331 13.72281 -9.39627 -6.30699 0.00000 0.00000
2041 11.23170 2.50239 5.47390 0.00000 -24.78540 70.57141
2042 3.54426 -2.29094 0.00000 -19.01843 14.94688 0.00000
2043 0.00000 0.00000 0.00000 0.00000 0.00000
2044 49 360.00000 -14.88903
2045 -38.86188 28.57047 -51.80738 -38.12394 0.00000 0.00000
2046 1.01515 12.54328 -1.72006 0.00000 -28.76557 88.21336
2047 8.81189 -2.03233 0.00000 -22.83451 27.84061 0.00000
2048 0.00000 0.00000 0.00000 0.00000 0.00000
2049 50 360.00000 -15.06657
2050 -24.99260 18.70417 -28.13639 -19.88010 0.00000 0.00000
2051 3.03885 9.29758 3.20025 0.00000 -27.76972 74.99097
2052 5.88269 -1.04787 0.00000 -27.36907 12.03368 0.00000
2053 0.00000 0.00000 0.00000 0.00000 0.00000
2054 51 390.00000 -6.88330
2055 -27.52590 19.07810 -21.47803 -14.16083 0.00000 0.00000
2056 6.48177 7.01706 5.10603 0.00000 -25.90509 93.95842
2057 5.85396 -1.67697 0.00000 -28.43536 15.16322 0.00000
2058 0.00000 0.00000 0.00000 0.00000 0.00000
2059 52 380.00000 4.61826
2060 -25.54786 17.63786 -15.34481 -9.45615 0.00000 0.00000
2061 6.74969 6.16487 5.25500 0.00000 -23.17909 76.03020
2062 3.53650 -0.45851 0.00000 -25.29738 24.24690 0.00000
2063 0.00000 0.00000 0.00000 0.00000 0.00000
2064 53 360.00000 -17.94592
2065 -29.50971 19.38511 -22.94818 -12.72682 0.00000 0.00000
2066 2.91640 4.66422 1.86063 0.00000 -22.29299 67.49613
2067 4.62879 -1.54504 0.00000 -24.96632 12.92063 0.00000
2068 0.00000 0.00000 0.00000 0.00000 0.00000
2069 54 370.00000 -16.74381
2070 -24.74497 14.15974 -8.96063 -4.77474 0.00000 0.00000
2071 11.46748 4.71794 5.19171 0.00000 -22.49644 52.69028
2072 0.76686 -2.31945 0.00000 -19.01061 12.32496 0.00000
2073 0.00000 0.00000 0.00000 0.00000 0.00000
2074 55 380.00000 -7.65451
2075 -29.02682 17.76793 -18.32084 -11.38723 0.00000 0.00000
2076 3.77701 5.78849 4.93004 0.00000 -22.09910 64.81911
2077 6.22649 -1.17091 0.00000 -25.68747 16.51700 0.00000
2078 0.00000 0.00000 0.00000 0.00000 0.00000
2079 56 370.00000 -23.94717
2080 -27.02692 16.85337 -18.58933 -10.88997 0.00000 0.00000
2081 10.20520 5.99058 2.62031 0.00000 -24.16733 71.20566
2082 1.87603 -0.98595 0.00000 -23.66479 7.01793 0.00000
2083 0.00000 0.00000 0.00000 0.00000 0.00000
2084 57 390.00000 -1.21519
2085 -21.30362 16.21073 -16.37625 -8.71676 0.00000 0.00000
2086 11.64826 5.46855 5.00668 0.00000 -23.84473 73.10471
2087 3.34567 -2.36770 0.00000 -22.15822 19.12511 0.00000
2088 0.00000 0.00000 0.00000 0.00000 0.00000
2089 58 370.00000 -16.03638
2090 -23.01531 12.75106 -10.35675 -6.00966 0.00000 0.00000
2091 7.50281 4.41939 5.91531 0.00000 -22.73181 105.05591
2092 0.39463 -4.19470 0.00000 -18.71621 9.11341 0.00000
2093 0.00000 0.00000 0.00000 0.00000 0.00000
2094 59 380.00000 -7.96615
2095 -27.32515 19.18266 -28.17642 -19.87478 0.00000 0.00000
2096 3.33081 8.33152 -0.52952 0.00000 -24.81282 93.83260
2097 6.70012 0.62831 0.00000 -24.96048 14.22735 0.00000
2098 0.00000 0.00000 0.00000 0.00000 0.00000
2099 60 380.00000 -10.61330
2100 -30.01744 15.86547 -12.28630 -7.28491 0.00000 0.00000
2101 7.16407 5.43598 3.05251 0.00000 -19.37299 73.96805
2102 2.47586 -0.95073 0.00000 -20.83846 14.92846 0.00000
2103 0.00000 0.00000 0.00000 0.00000 0.00000
2104 61 400.00000 -5.81247
2105 -27.01895 19.90842 -22.71293 -12.14386 0.00000 0.00000
2106 4.89423 4.87422 4.03367 0.00000 -23.73272 71.05929
2107 4.38244 0.62261 0.00000 -21.40785 17.97031 0.00000
2108 0.00000 0.00000 0.00000 0.00000 0.00000
2109 62 390.00000 6.41680
2110 -20.42093 10.37482 -8.26326 -4.06629 0.00000 0.00000
2111 8.07938 4.97100 3.08980 0.00000 -17.99118 91.42103
2112 2.47484 -1.28363 0.00000 -15.74344 20.57968 0.00000
2113 0.00000 0.00000 0.00000 0.00000 0.00000
2114 63 400.00000 7.26047
2115 -22.86425 11.82176 -9.17204 -5.87741 0.00000 0.00000
2116 5.64024 3.90765 4.93049 0.00000 -20.91461 147.42399
2117 3.81844 -1.21151 0.00000 -18.41473 16.63382 0.00000
2118 0.00000 0.00000 0.00000 0.00000 0.00000
2119 64 400.00000 -8.39884
2120 -28.95261 17.02817 -14.42901 -9.55296 0.00000 0.00000
2121 7.73145 5.66308 6.51315 0.00000 -24.32434 89.91309
2122 1.29639 -1.61345 0.00000 -24.12450 20.44183 0.00000
2123 0.00000 0.00000 0.00000 0.00000 0.00000
2124 Enter exchnge, remd_m 4 nodes 64
2383 ACC 1 250.00000 0.66667 12
2384 ACC 2 260.00000 0.91667 12
2385 ACC 3 270.00000 0.50000 12
2386 ACC 4 280.00000 0.66667 12
2387 ACC 5 290.00000 0.66667 12
2388 ACC 6 300.00000 0.50000 12
2389 ACC 7 310.00000 0.41667 12
2390 ACC 8 320.00000 0.58333 12
2391 ACC 9 330.00000 0.83333 12
2392 ACC 10 340.00000 0.66667 12
2393 ACC 11 350.00000 0.83333 12
2394 ACC 12 360.00000 0.75000 12
2395 ACC 13 370.00000 0.83333 12
2396 ACC 14 380.00000 0.83333 12
2397 ACC 15 390.00000 0.75000 12
2398 REMD scatter time= 0.000000000000000E+000
2399 REMD exchange time= 1.171875000000000E-002
2400 Velocities reset to random values, time 61999.80
2401 Velocities reset to random values, time 63999.80
2402 Velocities reset to random values, time 65999.80
2403 Velocities reset to random values, time 67999.80
2404 Velocities reset to random values, time 69999.80
2405 Velocities reset to random values, time 71999.80
2406 Velocities reset to random values, time 73999.80
2407 Velocities reset to random values, time 75999.80
2408 Velocities reset to random values, time 77999.80
2409 Velocities reset to random values, time 79999.80
2410 REMD synchro at 400000
2411 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
2413 REMD gather times= 197.652343750000 0.000000000000000E+000
2414 REMD writing rst time= 7.812500000000000E-003
2415 REMD writing traj time= 3.906250000000000E-003
2416 REMD exchange temp,ene
2417 1 300.00000 -38.62608
2418 -38.67835 44.28504 -90.73411 -61.36054 0.00000 0.00000
2419 0.92612 17.05701 -3.82509 0.00000 -30.59135 82.91054
2420 9.51471 -1.06012 0.00000 -12.86710 13.56495 0.00000
2421 0.00000 0.00000 0.00000 0.00000 0.00000
2422 2 300.00000 -43.43114
2423 -43.70403 38.41446 -74.37464 -50.87258 0.00000 0.00000
2424 -1.73977 16.23784 -2.86599 0.00000 -33.07841 107.89326
2425 9.13695 -0.43171 0.00000 -25.79158 9.88770 0.00000
2426 0.00000 0.00000 0.00000 0.00000 0.00000
2427 3 260.00000 -47.64536
2428 -43.46106 40.23943 -64.40359 -49.28655 0.00000 0.00000
2429 4.63241 12.08536 1.03999 0.00000 -28.87039 50.85919
2430 7.92177 -3.33781 0.00000 -18.28626 13.98324 0.00000
2431 0.00000 0.00000 0.00000 0.00000 0.00000
2432 4 290.00000 -49.72633
2433 -42.83837 40.35798 -75.51991 -53.95989 0.00000 0.00000
2434 -1.77645 15.69966 -2.99433 0.00000 -34.44552 83.72577
2435 8.11537 -1.41560 0.00000 -17.99942 12.12128 0.00000
2436 0.00000 0.00000 0.00000 0.00000 0.00000
2437 5 260.00000 -58.81959
2438 -40.40518 51.25752 -104.54795 -75.70419 0.00000 0.00000
2439 -1.44777 18.19165 -5.73587 0.00000 -29.12058 71.77035
2440 8.72156 0.56474 0.00000 -12.19667 8.71275 0.00000
2441 0.00000 0.00000 0.00000 0.00000 0.00000
2442 6 290.00000 -38.68530
2443 -41.57623 37.73646 -64.74232 -46.95983 0.00000 0.00000
2444 0.55463 12.00702 -2.27746 0.00000 -29.27407 68.22722
2445 5.96409 -0.49392 0.00000 -14.87064 19.28695 0.00000
2446 0.00000 0.00000 0.00000 0.00000 0.00000
2447 7 250.00000 -62.40208
2448 -35.60208 83.87039 -155.06599 -134.58876 0.00000 0.00000
2449 4.56108 15.67220 1.17892 0.00000 -31.03791 64.96344
2450 11.83305 -1.68603 0.00000 52.80692 14.00434 0.00000
2451 0.00000 0.00000 0.00000 0.00000 0.00000
2452 8 320.00000 -22.34296
2453 -27.97452 26.98853 -48.32431 -33.41017 0.00000 0.00000
2454 0.11253 11.73145 -3.39821 0.00000 -28.52167 63.83211
2455 5.95436 -0.53932 0.00000 -24.00688 16.17800 0.00000
2456 0.00000 0.00000 0.00000 0.00000 0.00000
2457 9 250.00000 -59.27157
2458 -44.43971 51.75058 -105.43194 -77.64430 0.00000 0.00000
2459 -2.50862 19.25424 -4.60241 0.00000 -34.18055 57.70276
2460 13.08091 -0.39200 0.00000 -24.01290 15.44905 0.00000
2461 0.00000 0.00000 0.00000 0.00000 0.00000
2462 10 260.00000 -61.96020
2463 -49.69474 62.82893 -117.34229 -88.69543 0.00000 0.00000
2464 -8.39081 19.54914 -2.21807 0.00000 -29.45845 77.72512
2465 11.57395 -1.58350 0.00000 -18.52310 10.35738 0.00000
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2558 -35.15720 29.61131 -51.60558 -36.59258 0.00000 0.00000
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2563 -26.98421 23.85250 -33.16932 -20.38177 0.00000 0.00000
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2568 -33.39548 23.84539 -28.90209 -18.21114 0.00000 0.00000
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2570 3.76299 -0.85649 0.00000 -32.03660 9.23945 0.00000
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2574 4.74758 3.89502 3.43531 0.00000 -20.61860 86.70004
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2578 -28.59675 24.46674 -39.96788 -25.76474 0.00000 0.00000
2579 4.45071 8.45800 -1.35859 0.00000 -32.09774 83.06188
2580 3.79738 2.01907 0.00000 -25.84051 13.57347 0.00000
2581 0.00000 0.00000 0.00000 0.00000 0.00000
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2583 -30.98930 15.18887 -15.87757 -7.74901 0.00000 0.00000
2584 1.37283 5.58243 3.58240 0.00000 -21.65775 82.93292
2585 3.27520 -1.63468 0.00000 -21.92187 13.51202 0.00000
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2589 6.11620 3.74168 4.29921 0.00000 -18.91018 101.79165
2590 5.51423 -1.91704 0.00000 -17.29454 14.80589 0.00000
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2593 -32.74455 24.25887 -40.52906 -28.39337 0.00000 0.00000
2594 -2.60626 9.81959 -2.01934 0.00000 -31.11536 74.27192
2595 4.12947 1.74264 0.00000 -30.20834 20.73651 0.00000
2596 0.00000 0.00000 0.00000 0.00000 0.00000
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2598 -37.02568 41.13535 -70.07109 -47.22820 0.00000 0.00000
2599 2.37054 15.06246 -1.43634 0.00000 -31.08479 90.74134
2600 6.22755 -0.43484 0.00000 -33.67918 19.53092 0.00000
2601 0.00000 0.00000 0.00000 0.00000 0.00000
2602 38 330.00000 -9.30595
2603 -24.39129 16.00927 -13.52261 -7.49862 0.00000 0.00000
2604 11.39740 4.13020 6.62084 0.00000 -22.83882 98.75331
2605 0.64485 -1.52043 0.00000 -22.44084 12.02125 0.00000
2606 0.00000 0.00000 0.00000 0.00000 0.00000
2607 39 330.00000 -21.96821
2608 -39.66654 29.74039 -35.67767 -22.76816 0.00000 0.00000
2609 5.76381 6.71188 1.67978 0.00000 -26.12536 69.47561
2610 5.85174 -0.90273 0.00000 -33.05774 17.07501 0.00000
2611 0.00000 0.00000 0.00000 0.00000 0.00000
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2613 -17.99143 8.45954 -3.55948 -1.87666 0.00000 0.00000
2614 8.06479 3.16843 4.23776 0.00000 -19.07903 73.11715
2615 0.92724 -1.20809 0.00000 -11.32454 14.57514 0.00000
2616 0.00000 0.00000 0.00000 0.00000 0.00000
2617 41 330.00000 -27.38448
2618 -32.79440 17.90332 -19.10989 -13.14147 0.00000 0.00000
2619 2.23284 5.40100 2.24187 0.00000 -29.22164 85.85060
2620 2.34057 0.03628 0.00000 -26.36755 14.26676 0.00000
2621 0.00000 0.00000 0.00000 0.00000 0.00000
2622 42 350.00000 -17.41044
2623 -33.49400 22.72247 -24.27743 -11.96572 0.00000 0.00000
2624 12.31652 7.38681 4.99679 0.00000 -26.17910 75.59642
2625 4.57464 -2.65406 0.00000 -27.73792 12.92606 0.00000
2626 0.00000 0.00000 0.00000 0.00000 0.00000
2627 43 340.00000 -16.35761
2628 -26.63584 14.82915 -12.54750 -9.74695 0.00000 0.00000
2629 9.47004 4.23078 3.25549 0.00000 -22.92469 81.57539
2630 1.21585 0.13341 0.00000 -22.34724 11.59258 0.00000
2631 0.00000 0.00000 0.00000 0.00000 0.00000
2632 44 300.00000 -36.26230
2633 -37.72900 41.87253 -76.73497 -52.42582 0.00000 0.00000
2634 3.74538 14.78821 -1.68738 0.00000 -28.13327 80.15463
2635 6.84483 -0.95092 0.00000 -10.24757 9.08368 0.00000
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2638 -29.20856 22.98214 -29.03648 -17.40345 0.00000 0.00000
2639 -0.40048 5.12790 0.28200 0.00000 -28.03901 68.69560
2640 4.00358 4.01336 0.00000 -29.50947 15.91618 0.00000
2641 0.00000 0.00000 0.00000 0.00000 0.00000
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2643 -25.94666 15.16914 -13.36912 -8.35961 0.00000 0.00000
2644 9.56166 5.95319 3.36600 0.00000 -21.23370 90.47264
2645 1.98800 -1.67896 0.00000 -22.21811 10.70314 0.00000
2646 0.00000 0.00000 0.00000 0.00000 0.00000
2647 47 380.00000 -13.61550
2648 -26.70136 14.58785 -10.23008 -5.38506 0.00000 0.00000
2649 7.22741 2.95045 5.28836 0.00000 -25.59236 97.61219
2650 2.30997 -0.57549 0.00000 -20.01888 12.86405 0.00000
2651 0.00000 0.00000 0.00000 0.00000 0.00000
2652 48 340.00000 4.10926
2653 -17.89112 10.53522 -7.60702 -3.99100 0.00000 0.00000
2654 6.25714 3.56743 4.99508 0.00000 -21.18163 85.81936
2655 0.81162 -0.49586 0.00000 -15.15949 20.55100 0.00000
2656 0.00000 0.00000 0.00000 0.00000 0.00000
2657 49 360.00000 -13.01931
2658 -27.61220 15.29103 -16.85944 -11.42249 0.00000 0.00000
2659 1.78011 6.73030 2.72173 0.00000 -23.30856 102.40905
2660 0.45889 -0.68975 0.00000 -22.24635 16.18379 0.00000
2661 0.00000 0.00000 0.00000 0.00000 0.00000
2662 50 350.00000 -19.94438
2663 -38.11751 22.38091 -20.08680 -12.35841 0.00000 0.00000
2664 4.31497 6.25213 2.76911 0.00000 -21.79402 75.33574
2665 2.92316 -0.92387 0.00000 -27.65522 13.99984 0.00000
2666 0.00000 0.00000 0.00000 0.00000 0.00000
2667 51 380.00000 -11.19454
2668 -28.50767 20.56429 -29.69317 -19.87056 0.00000 0.00000
2669 6.24515 8.86636 1.14717 0.00000 -27.13922 104.99121
2670 6.46335 -0.76787 0.00000 -21.75505 12.12574 0.00000
2671 0.00000 0.00000 0.00000 0.00000 0.00000
2672 52 370.00000 -8.84638
2673 -27.26717 16.83442 -12.79627 -8.37066 0.00000 0.00000
2674 2.30482 4.66488 4.48224 0.00000 -25.04436 88.68409
2675 5.00470 -0.03238 0.00000 -24.28633 11.89313 0.00000
2676 0.00000 0.00000 0.00000 0.00000 0.00000
2677 53 350.00000 -11.63270
2678 -19.03685 14.08483 -11.41110 -7.69548 0.00000 0.00000
2679 9.07814 3.86673 4.40414 0.00000 -25.22249 53.45232
2680 0.05086 -0.96239 0.00000 -19.66492 16.31403 0.00000
2681 0.00000 0.00000 0.00000 0.00000 0.00000
2682 54 360.00000 -17.04505
2683 -31.33007 16.00300 -12.47269 -7.62344 0.00000 0.00000
2684 6.94521 3.88354 5.82826 0.00000 -27.87000 93.60717
2685 3.75743 -0.46641 0.00000 -23.12147 14.66382 0.00000
2686 0.00000 0.00000 0.00000 0.00000 0.00000
2687 55 380.00000 -19.88072
2688 -37.25222 23.15447 -21.20214 -14.66401 0.00000 0.00000
2689 13.15098 5.63094 4.34627 0.00000 -20.59923 71.42781
2690 1.10292 -0.31475 0.00000 -26.80926 13.66491 0.00000
2691 0.00000 0.00000 0.00000 0.00000 0.00000
2692 56 370.00000 -11.40476
2693 -25.37784 17.36541 -24.32578 -14.94437 0.00000 0.00000
2694 5.30389 7.80968 1.98807 0.00000 -23.88640 72.27547
2695 6.15608 -2.51489 0.00000 -18.39904 13.01795 0.00000
2696 0.00000 0.00000 0.00000 0.00000 0.00000
2697 57 390.00000 3.83910
2698 -18.97762 12.82796 -10.95780 -5.86631 0.00000 0.00000
2699 6.45470 3.77622 5.65665 0.00000 -22.61126 77.92377
2700 3.29460 -0.45099 0.00000 -19.21102 20.39724 0.00000
2701 0.00000 0.00000 0.00000 0.00000 0.00000
2702 58 360.00000 -15.41328
2703 -19.75003 15.98726 -13.46378 -7.48441 0.00000 0.00000
2704 5.74895 2.48858 4.61176 0.00000 -28.37954 62.55587
2705 2.55843 0.75071 0.00000 -23.60587 10.00087 0.00000
2706 0.00000 0.00000 0.00000 0.00000 0.00000
2707 59 400.00000 3.12972
2708 -20.94173 11.23947 -7.61670 -3.68706 0.00000 0.00000
2709 13.42326 4.44469 5.19336 0.00000 -20.29077 120.04933
2710 1.19495 -1.95953 0.00000 -16.28942 16.48710 0.00000
2711 0.00000 0.00000 0.00000 0.00000 0.00000
2712 60 380.00000 -6.87245
2713 -23.78304 15.33808 -13.27589 -7.67762 0.00000 0.00000
2714 5.52741 3.96744 4.69860 0.00000 -21.59667 88.37544
2715 1.59585 -0.81670 0.00000 -23.14621 14.81539 0.00000
2716 0.00000 0.00000 0.00000 0.00000 0.00000
2717 61 400.00000 -0.48691
2718 -20.80037 12.42366 -8.97881 -5.02501 0.00000 0.00000
2719 3.47986 4.57305 3.61722 0.00000 -18.19747 83.33620
2720 0.45581 -0.22125 0.00000 -18.23891 16.48717 0.00000
2721 0.00000 0.00000 0.00000 0.00000 0.00000
2722 62 400.00000 1.50647
2723 -18.51427 11.09131 -5.45872 -2.92979 0.00000 0.00000
2724 4.76287 4.12226 3.55818 0.00000 -24.72795 113.67513
2725 1.11699 0.44251 0.00000 -14.94908 15.84604 0.00000
2726 0.00000 0.00000 0.00000 0.00000 0.00000
2727 63 400.00000 14.59621
2728 -17.03341 13.84576 -11.48071 -6.85789 0.00000 0.00000
2729 7.64658 4.83533 3.33701 0.00000 -22.20332 98.77777
2730 2.60037 0.33530 0.00000 -19.00331 23.58161 0.00000
2731 0.00000 0.00000 0.00000 0.00000 0.00000
2732 64 390.00000 -13.86216
2733 -33.67658 23.12410 -26.55163 -16.08352 0.00000 0.00000
2734 4.13325 6.54593 3.88879 0.00000 -24.05607 100.86085
2735 4.85160 0.02229 0.00000 -29.13791 11.38169 0.00000
2736 0.00000 0.00000 0.00000 0.00000 0.00000
2737 Enter exchnge, remd_m 4 nodes 64
2996 ACC 1 250.00000 0.56250 16
2997 ACC 2 260.00000 0.81250 16
2998 ACC 3 270.00000 0.50000 16
2999 ACC 4 280.00000 0.56250 16
3000 ACC 5 290.00000 0.56250 16
3001 ACC 6 300.00000 0.43750 16
3002 ACC 7 310.00000 0.43750 16
3003 ACC 8 320.00000 0.56250 16
3004 ACC 9 330.00000 0.75000 16
3005 ACC 10 340.00000 0.75000 16
3006 ACC 11 350.00000 0.87500 16
3007 ACC 12 360.00000 0.68750 16
3008 ACC 13 370.00000 0.87500 16
3009 ACC 14 380.00000 0.81250 16
3010 ACC 15 390.00000 0.81250 16
3011 REMD scatter time= 0.000000000000000E+000
3012 REMD exchange time= 1.171875000000000E-002
3013 Velocities reset to random values, time 81999.80
3014 Velocities reset to random values, time 83999.80
3015 Velocities reset to random values, time 85999.80
3016 Velocities reset to random values, time 87999.80
3017 Velocities reset to random values, time 89999.80
3018 Velocities reset to random values, time 91999.80
3019 Velocities reset to random values, time 93999.80
3020 Velocities reset to random values, time 95999.80
3021 Velocities reset to random values, time 97999.80
3022 Velocities reset to random values, time 99999.80
3023 REMD synchro at 500000
3024 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
3026 REMD gather times= 247.175781250000 0.000000000000000E+000
3027 REMD writing rst time= 3.906250000000000E-003
3028 REMD writing traj time= 3.906250000000000E-003
3029 REMD exchange temp,ene
3030 1 290.00000 -45.65450
3031 -39.61436 42.44501 -79.05596 -55.38834 0.00000 0.00000
3032 -1.18296 17.11159 -2.73197 0.00000 -35.02997 73.41994
3033 7.62385 0.95737 0.00000 -28.19635 9.57514 0.00000
3034 0.00000 0.00000 0.00000 0.00000 0.00000
3035 2 300.00000 -45.87823
3036 -41.34209 30.43278 -44.48867 -27.31769 0.00000 0.00000
3037 6.17848 8.64097 1.53301 0.00000 -31.08053 71.06220
3038 4.17708 -1.25596 0.00000 -30.26254 9.48051 0.00000
3039 0.00000 0.00000 0.00000 0.00000 0.00000
3040 3 260.00000 -47.22750
3041 -39.15962 52.44164 -106.87487 -73.72961 0.00000 0.00000
3042 -3.84534 18.39027 -4.46766 0.00000 -32.82579 95.40916
3043 10.06457 1.54326 0.00000 -10.80607 11.96092 0.00000
3044 0.00000 0.00000 0.00000 0.00000 0.00000
3045 4 280.00000 -51.62110
3046 -38.33367 53.31645 -101.39386 -79.43448 0.00000 0.00000
3047 -2.09652 14.45930 -2.06803 0.00000 -33.03720 68.09851
3048 8.46086 0.85746 0.00000 -21.02429 15.04728 0.00000
3049 0.00000 0.00000 0.00000 0.00000 0.00000
3050 5 250.00000 -60.25153
3051 -40.90462 57.99877 -117.18461 -86.50222 0.00000 0.00000
3052 -2.72812 19.64569 -3.83117 0.00000 -34.59524 57.57810
3053 12.44925 -0.73260 0.00000 -10.20208 13.71279 0.00000
3054 0.00000 0.00000 0.00000 0.00000 0.00000
3055 6 290.00000 -40.91921
3056 -40.06584 36.10085 -71.25422 -50.70832 0.00000 0.00000
3057 8.49003 14.00212 -0.31222 0.00000 -26.55246 72.31303
3058 6.87058 -0.89498 0.00000 -9.54323 12.30518 0.00000
3059 0.00000 0.00000 0.00000 0.00000 0.00000
3060 7 250.00000 -61.67922
3061 -35.29621 93.24886 -171.97505 -148.10733 0.00000 0.00000
3062 5.23937 15.90872 -0.21299 0.00000 -25.22804 57.63700
3063 10.65297 -0.40214 0.00000 107.75739 9.65528 0.00000
3064 0.00000 0.00000 0.00000 0.00000 0.00000
3065 8 300.00000 -41.95429
3066 -39.28862 36.49219 -70.37216 -51.10381 0.00000 0.00000
3067 -1.49485 16.17636 -2.87575 0.00000 -33.54353 81.69191
3068 7.73676 -1.36702 0.00000 -23.06234 14.48960 0.00000
3069 0.00000 0.00000 0.00000 0.00000 0.00000
3070 9 250.00000 -59.91238
3071 -43.12302 54.90823 -113.82623 -87.56145 0.00000 0.00000
3072 -4.39896 19.34109 -1.77989 0.00000 -32.92009 99.23053
3073 13.35988 -1.92724 0.00000 -8.13722 10.41715 0.00000
3074 0.00000 0.00000 0.00000 0.00000 0.00000
3075 10 260.00000 -53.36289
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3176 -26.82679 18.64139 -19.82396 -14.26989 0.00000 0.00000
3177 0.42075 5.12071 0.42795 0.00000 -21.87084 64.57265
3178 3.71315 2.86970 0.00000 -29.25430 13.30126 0.00000
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3181 -24.51051 14.39866 -11.61035 -6.77785 0.00000 0.00000
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3186 -28.73756 18.45202 -14.72987 -10.64368 0.00000 0.00000
3187 9.18342 3.74636 6.05146 0.00000 -21.36057 104.20188
3188 2.74048 -1.14145 0.00000 -24.78461 11.66024 0.00000
3189 0.00000 0.00000 0.00000 0.00000 0.00000
3190 33 320.00000 -32.07085
3191 -37.31416 39.94644 -78.42754 -57.74728 0.00000 0.00000
3192 -4.28123 15.90239 -2.04273 0.00000 -24.87882 85.65198
3193 6.80651 0.51323 0.00000 -28.59449 11.23716 0.00000
3194 0.00000 0.00000 0.00000 0.00000 0.00000
3195 34 350.00000 -25.98179
3196 -34.51196 17.66383 -16.17933 -9.99946 0.00000 0.00000
3197 6.80076 4.29369 5.97071 0.00000 -21.63877 57.85260
3198 2.50597 -1.88581 0.00000 -24.51068 12.47382 0.00000
3199 0.00000 0.00000 0.00000 0.00000 0.00000
3200 35 380.00000 -1.50911
3201 -22.27554 16.61152 -19.23811 -9.35856 0.00000 0.00000
3202 8.77274 6.81927 3.71963 0.00000 -24.20486 108.08204
3203 0.82145 -1.73665 0.00000 -20.02797 18.47992 0.00000
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3205 36 330.00000 -27.31705
3206 -35.13577 26.17421 -37.87890 -23.37187 0.00000 0.00000
3207 0.16397 8.97885 2.60505 0.00000 -26.49396 70.64601
3208 4.03380 -0.18938 0.00000 -32.05071 12.43503 0.00000
3209 0.00000 0.00000 0.00000 0.00000 0.00000
3210 37 320.00000 -16.80628
3211 -35.00312 20.91614 -26.84384 -17.37275 0.00000 0.00000
3212 0.39297 7.03379 1.54983 0.00000 -23.50369 101.50203
3213 5.23048 1.50865 0.00000 -28.87577 11.73310 0.00000
3214 0.00000 0.00000 0.00000 0.00000 0.00000
3215 38 400.00000 -3.29797
3216 -24.17533 17.65188 -17.52068 -9.58686 0.00000 0.00000
3217 8.52562 5.64519 4.97226 0.00000 -20.87876 88.66048
3218 4.27033 -1.17863 0.00000 -25.64123 11.56957 0.00000
3219 0.00000 0.00000 0.00000 0.00000 0.00000
3220 39 320.00000 -20.85699
3221 -27.17430 26.91497 -41.76562 -30.08035 0.00000 0.00000
3222 -3.24593 9.01544 -3.61176 0.00000 -30.10700 102.56832
3223 4.47906 2.17586 0.00000 -34.76077 11.40867 0.00000
3224 0.00000 0.00000 0.00000 0.00000 0.00000
3225 40 380.00000 -2.68302
3226 -27.16247 15.58941 -17.77463 -10.52339 0.00000 0.00000
3227 1.45594 5.37024 2.08829 0.00000 -18.77463 95.06716
3228 6.44265 -1.88107 0.00000 -23.98209 15.18621 0.00000
3229 0.00000 0.00000 0.00000 0.00000 0.00000
3230 41 320.00000 -25.65867
3231 -28.66211 19.95400 -28.64814 -17.43497 0.00000 0.00000
3232 3.17515 6.65744 -0.56255 0.00000 -28.67899 74.21860
3233 5.08104 -0.67948 0.00000 -25.79216 11.87608 0.00000
3234 0.00000 0.00000 0.00000 0.00000 0.00000
3235 42 330.00000 -29.15158
3236 -35.39512 26.02239 -39.39075 -27.48667 0.00000 0.00000
3237 0.59982 9.06820 -0.97424 0.00000 -28.28007 74.28585
3238 5.80572 0.16203 0.00000 -33.19364 13.14594 0.00000
3239 0.00000 0.00000 0.00000 0.00000 0.00000
3240 43 400.00000 -11.07258
3241 -34.16409 21.13508 -21.30963 -12.35363 0.00000 0.00000
3242 -0.46264 5.79265 6.31021 0.00000 -20.08199 62.17885
3243 4.65876 1.93254 0.00000 -30.12427 15.06397 0.00000
3244 0.00000 0.00000 0.00000 0.00000 0.00000
3245 44 310.00000 -31.33970
3246 -40.93270 45.41442 -91.50017 -62.04290 0.00000 0.00000
3247 0.84199 19.51518 -0.74456 0.00000 -26.79766 81.47748
3248 9.16355 -2.49107 0.00000 -6.85820 13.37705 0.00000
3249 0.00000 0.00000 0.00000 0.00000 0.00000
3250 45 340.00000 -22.50861
3251 -35.34200 21.31724 -21.49747 -16.46460 0.00000 0.00000
3252 9.48700 5.13225 2.01079 0.00000 -22.68654 90.49892
3253 3.77185 -2.16066 0.00000 -30.90111 11.84026 0.00000
3254 0.00000 0.00000 0.00000 0.00000 0.00000
3255 46 400.00000 -2.20542
3256 -29.32628 15.77064 -10.33242 -6.27411 0.00000 0.00000
3257 8.09296 4.04858 5.54063 0.00000 -17.98579 89.65225
3258 3.75472 0.00810 0.00000 -21.70844 15.12063 0.00000
3259 0.00000 0.00000 0.00000 0.00000 0.00000
3260 47 370.00000 -9.71421
3261 -27.53856 18.36443 -23.49309 -13.69021 0.00000 0.00000
3262 7.25477 7.88945 3.34490 0.00000 -27.70949 103.74009
3263 4.64507 -1.96509 0.00000 -22.30194 15.98857 0.00000
3264 0.00000 0.00000 0.00000 0.00000 0.00000
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3266 -28.95538 23.27308 -33.15527 -19.95592 0.00000 0.00000
3267 7.09971 9.39223 1.37275 0.00000 -26.79297 89.26802
3268 3.35750 1.32486 0.00000 -29.26427 18.80752 0.00000
3269 0.00000 0.00000 0.00000 0.00000 0.00000
3270 49 340.00000 -17.85137
3271 -34.29496 23.57348 -28.67843 -17.32143 0.00000 0.00000
3272 1.67216 6.01711 2.03541 0.00000 -26.38405 69.53634
3273 3.06866 1.04165 0.00000 -28.68438 20.71987 0.00000
3274 0.00000 0.00000 0.00000 0.00000 0.00000
3275 50 340.00000 -22.24631
3276 -37.35117 22.82583 -30.22525 -20.59735 0.00000 0.00000
3277 -1.23254 8.10770 -1.22877 0.00000 -25.40634 120.76660
3278 6.16999 -0.98289 0.00000 -30.17367 10.51797 0.00000
3279 0.00000 0.00000 0.00000 0.00000 0.00000
3280 51 380.00000 6.98747
3281 -21.58544 15.54891 -15.97614 -9.74699 0.00000 0.00000
3282 11.57041 5.62469 4.27599 0.00000 -21.93895 100.39036
3283 4.07345 -0.87184 0.00000 -23.23741 19.42584 0.00000
3284 0.00000 0.00000 0.00000 0.00000 0.00000
3285 52 360.00000 -22.55393
3286 -35.90261 19.29546 -19.14104 -11.60147 0.00000 0.00000
3287 6.90189 6.35412 6.67276 0.00000 -21.63829 66.79422
3288 3.22092 -1.22151 0.00000 -28.79162 11.60506 0.00000
3289 0.00000 0.00000 0.00000 0.00000 0.00000
3290 53 350.00000 -12.00809
3291 -26.00621 13.84240 -8.05769 -4.64144 0.00000 0.00000
3292 6.81836 3.89042 3.59843 0.00000 -21.68633 79.51353
3293 0.01338 -0.59456 0.00000 -18.27368 14.51180 0.00000
3294 0.00000 0.00000 0.00000 0.00000 0.00000
3295 54 350.00000 -7.80730
3296 -24.21684 15.52899 -15.64446 -7.29057 0.00000 0.00000
3297 3.51415 5.96312 4.69989 0.00000 -21.23895 64.52470
3298 1.71010 -1.25697 0.00000 -21.93846 16.54791 0.00000
3299 0.00000 0.00000 0.00000 0.00000 0.00000
3300 55 370.00000 -3.59190
3301 -22.78890 19.56858 -26.06093 -14.14903 0.00000 0.00000
3302 3.95616 6.01845 4.32288 0.00000 -27.43673 94.16933
3303 6.74716 -0.81461 0.00000 -19.78961 13.80615 0.00000
3304 0.00000 0.00000 0.00000 0.00000 0.00000
3305 56 360.00000 -0.05717
3306 -29.54698 16.22800 -11.77140 -6.67290 0.00000 0.00000
3307 8.48271 4.51912 7.42560 0.00000 -20.70945 105.34878
3308 3.72326 -1.26464 0.00000 -22.27495 17.35405 0.00000
3309 0.00000 0.00000 0.00000 0.00000 0.00000
3310 57 380.00000 -20.54509
3311 -31.23189 19.95937 -23.24322 -11.80698 0.00000 0.00000
3312 2.32082 7.73929 2.84269 0.00000 -23.62559 61.18466
3313 5.72021 -0.77775 0.00000 -27.76032 7.82123 0.00000
3314 0.00000 0.00000 0.00000 0.00000 0.00000
3315 58 350.00000 -11.32928
3316 -24.32518 14.81112 -10.65270 -6.83181 0.00000 0.00000
3317 12.00068 2.87522 7.23156 0.00000 -20.05300 77.16436
3318 -0.53733 -2.36513 0.00000 -20.43750 14.66377 0.00000
3319 0.00000 0.00000 0.00000 0.00000 0.00000
3320 59 390.00000 -3.56226
3321 -26.79375 21.05660 -23.75468 -11.86713 0.00000 0.00000
3322 -0.05272 7.08157 3.99936 0.00000 -25.88517 72.22602
3323 3.05142 1.53813 0.00000 -27.81346 20.87680 0.00000
3324 0.00000 0.00000 0.00000 0.00000 0.00000
3325 60 370.00000 -9.81547
3326 -23.36290 19.97118 -20.25984 -12.53551 0.00000 0.00000
3327 0.71975 6.20082 3.31912 0.00000 -27.27417 63.44745
3328 5.71215 -1.18635 0.00000 -27.96063 12.21693 0.00000
3329 0.00000 0.00000 0.00000 0.00000 0.00000
3330 61 390.00000 -13.93167
3331 -30.45689 19.87046 -18.70118 -11.35710 0.00000 0.00000
3332 1.76314 3.22809 3.29253 0.00000 -26.30593 92.09076
3333 5.31742 0.05640 0.00000 -25.60127 13.39282 0.00000
3334 0.00000 0.00000 0.00000 0.00000 0.00000
3335 62 400.00000 -5.59625
3336 -25.04985 19.18530 -24.88861 -14.37121 0.00000 0.00000
3337 -1.42480 7.64845 0.47235 0.00000 -26.60589 88.65589
3338 5.48801 0.93585 0.00000 -22.95226 15.72104 0.00000
3339 0.00000 0.00000 0.00000 0.00000 0.00000
3340 63 390.00000 5.42598
3341 -25.95338 13.57617 -10.47992 -7.34111 0.00000 0.00000
3342 2.33673 5.54969 1.97193 0.00000 -20.74468 80.05152
3343 7.28043 -1.56982 0.00000 -20.44220 22.30481 0.00000
3344 0.00000 0.00000 0.00000 0.00000 0.00000
3345 64 370.00000 1.16738
3346 -23.17143 13.93118 -13.00547 -7.56076 0.00000 0.00000
3347 4.04346 4.84071 3.86394 0.00000 -26.18002 87.46672
3348 3.93066 -2.93420 0.00000 -20.31911 26.88727 0.00000
3349 0.00000 0.00000 0.00000 0.00000 0.00000
3350 Enter exchnge, remd_m 4 nodes 64
3609 ACC 1 250.00000 0.60000 20
3610 ACC 2 260.00000 0.80000 20
3611 ACC 3 270.00000 0.50000 20
3612 ACC 4 280.00000 0.45000 20
3613 ACC 5 290.00000 0.50000 20
3614 ACC 6 300.00000 0.55000 20
3615 ACC 7 310.00000 0.40000 20
3616 ACC 8 320.00000 0.60000 20
3617 ACC 9 330.00000 0.70000 20
3618 ACC 10 340.00000 0.70000 20
3619 ACC 11 350.00000 0.90000 20
3620 ACC 12 360.00000 0.75000 20
3621 ACC 13 370.00000 0.90000 20
3622 ACC 14 380.00000 0.80000 20
3623 ACC 15 390.00000 0.75000 20
3624 REMD scatter time= 0.000000000000000E+000
3625 REMD exchange time= 1.171875000000000E-002
3626 Velocities reset to random values, time 101999.80
3627 Velocities reset to random values, time 103999.80
3628 Velocities reset to random values, time 105999.80
3629 Velocities reset to random values, time 107999.80
3630 Velocities reset to random values, time 109999.80
3631 Velocities reset to random values, time 111999.80
3632 Velocities reset to random values, time 113999.80
3633 Velocities reset to random values, time 115999.80
3634 Velocities reset to random values, time 117999.80
3635 Velocities reset to random values, time 119999.80
3636 REMD synchro at 600000
3637 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
3639 REMD gather times= 296.582031250000 0.000000000000000E+000
3640 REMD writing rst time= 3.906250000000000E-003
3641 REMD writing traj time= 3.906250000000000E-003
3642 REMD exchange temp,ene
3643 1 290.00000 -52.79866
3644 -39.52138 39.09293 -78.97124 -57.24348 0.00000 0.00000
3645 0.06697 17.02344 -4.53078 0.00000 -32.82975 68.64703
3646 7.77136 -0.57503 0.00000 -19.10261 9.10406 0.00000
3647 0.00000 0.00000 0.00000 0.00000 0.00000
3648 2 300.00000 -31.45875
3649 -43.08670 30.66340 -51.04391 -36.38177 0.00000 0.00000
3650 5.62541 13.05913 -0.90541 0.00000 -29.20372 101.79913
3651 9.70376 -1.67314 0.00000 -32.99175 11.57379 0.00000
3652 0.00000 0.00000 0.00000 0.00000 0.00000
3653 3 260.00000 -57.52216
3654 -41.89219 46.24106 -98.57852 -72.49665 0.00000 0.00000
3655 -3.17406 20.26844 -0.95873 0.00000 -31.52350 88.14648
3656 9.36667 -2.15040 0.00000 5.46554 7.49126 0.00000
3657 0.00000 0.00000 0.00000 0.00000 0.00000
3658 4 270.00000 -50.98925
3659 -40.17379 45.40413 -90.40270 -67.16108 0.00000 0.00000
3660 0.51031 16.98392 -3.63660 0.00000 -33.24713 78.46069
3661 8.54941 0.08925 0.00000 1.01037 11.69148 0.00000
3662 0.00000 0.00000 0.00000 0.00000 0.00000
3663 5 280.00000 -50.08795
3664 -44.01857 53.31365 -109.10673 -80.70611 0.00000 0.00000
3665 -6.60166 19.39500 -3.79198 0.00000 -32.17680 94.46046
3666 12.48723 0.09695 0.00000 -18.57071 11.05546 0.00000
3667 0.00000 0.00000 0.00000 0.00000 0.00000
3668 6 290.00000 -45.88675
3669 -37.62051 30.31784 -55.21238 -40.18655 0.00000 0.00000
3670 0.94182 12.76877 0.05346 0.00000 -32.30745 95.37625
3671 5.73027 -1.28200 0.00000 -31.39025 8.10847 0.00000
3672 0.00000 0.00000 0.00000 0.00000 0.00000
3673 7 250.00000 -62.90130
3674 -35.06246 74.12403 -141.37659 -116.58672 0.00000 0.00000
3675 0.40192 16.65316 -0.28263 0.00000 -33.62906 68.59747
3676 12.63045 -0.50887 0.00000 11.00499 10.25746 0.00000
3677 0.00000 0.00000 0.00000 0.00000 0.00000
3678 8 320.00000 -34.61028
3679 -37.26518 35.13557 -66.02702 -48.60482 0.00000 0.00000
3680 1.27223 14.50857 -3.04507 0.00000 -30.49567 57.41234
3681 9.40038 -0.94537 0.00000 -26.79053 14.26522 0.00000
3682 0.00000 0.00000 0.00000 0.00000 0.00000
3683 9 260.00000 -68.12279
3684 -48.91697 60.97456 -122.59470 -91.38073 0.00000 0.00000
3685 -4.25759 19.94586 -0.49558 0.00000 -31.90070 56.69014
3686 12.51789 -1.58395 0.00000 -2.82831 11.01181 0.00000
3687 0.00000 0.00000 0.00000 0.00000 0.00000
3688 10 270.00000 -62.39421
3689 -47.45356 49.73718 -97.89784 -74.86878 0.00000 0.00000
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3779 -38.98678 32.59706 -56.06443 -38.63779 0.00000 0.00000
3780 -1.46619 12.35074 -2.13664 0.00000 -24.85340 73.44198
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3783 29 310.00000 -44.78058
3784 -44.94909 27.49826 -31.82639 -20.90890 0.00000 0.00000
3785 2.63785 7.23867 1.48672 0.00000 -31.17115 78.24489
3786 2.61282 -0.85615 0.00000 -34.68660 12.78569 0.00000
3787 0.00000 0.00000 0.00000 0.00000 0.00000
3788 30 390.00000 4.25690
3789 -29.66471 19.01788 -18.41067 -9.52389 0.00000 0.00000
3790 13.57539 5.56627 6.16981 0.00000 -17.81455 148.54344
3791 1.59867 -1.21240 0.00000 -26.68176 15.15229 0.00000
3792 0.00000 0.00000 0.00000 0.00000 0.00000
3793 31 390.00000 -2.48561
3794 -26.26505 15.96870 -18.89613 -8.53519 0.00000 0.00000
3795 2.87837 6.77031 4.67332 0.00000 -16.90007 84.89103
3796 4.10290 -0.87742 0.00000 -15.54381 12.64676 0.00000
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3799 -37.43778 20.62739 -19.84474 -11.71047 0.00000 0.00000
3800 3.22696 6.56544 2.75510 0.00000 -21.30155 80.73078
3801 2.38848 -2.72484 0.00000 -28.14867 13.84486 0.00000
3802 0.00000 0.00000 0.00000 0.00000 0.00000
3803 33 300.00000 -46.69710
3804 -41.80701 49.20814 -102.00031 -76.96603 0.00000 0.00000
3805 -0.42182 18.77544 -2.44888 0.00000 -29.47766 85.27366
3806 8.70034 -0.74679 0.00000 0.19960 11.02782 0.00000
3807 0.00000 0.00000 0.00000 0.00000 0.00000
3808 34 350.00000 -5.32209
3809 -24.51725 12.72824 -8.08230 -4.64823 0.00000 0.00000
3810 3.20683 3.69661 5.65013 0.00000 -25.51726 106.43825
3811 3.69114 -2.50038 0.00000 -17.68043 16.50138 0.00000
3812 0.00000 0.00000 0.00000 0.00000 0.00000
3813 35 380.00000 -8.16475
3814 -27.23203 14.30068 -10.09421 -5.11327 0.00000 0.00000
3815 7.46464 4.65557 5.13224 0.00000 -21.49378 89.54391
3816 3.13137 -1.17690 0.00000 -19.34131 13.24951 0.00000
3817 0.00000 0.00000 0.00000 0.00000 0.00000
3818 36 330.00000 -17.27523
3819 -25.38571 22.71932 -39.04108 -25.69306 0.00000 0.00000
3820 -0.69546 10.19174 0.65904 0.00000 -25.90643 64.44190
3821 5.22652 1.22138 0.00000 -18.86970 10.44612 0.00000
3822 0.00000 0.00000 0.00000 0.00000 0.00000
3823 37 320.00000 -8.34054
3824 -26.82399 13.15465 -7.04715 -4.35995 0.00000 0.00000
3825 10.50877 2.81628 6.70745 0.00000 -19.97746 57.74504
3826 0.48106 -1.58072 0.00000 -18.51690 20.52427 0.00000
3827 0.00000 0.00000 0.00000 0.00000 0.00000
3828 38 370.00000 -2.49336
3829 -24.84979 23.18921 -27.79721 -18.55448 0.00000 0.00000
3830 7.00586 4.68263 9.38571 0.00000 -27.05431 102.59488
3831 2.50394 1.76187 0.00000 -26.69975 16.68382 0.00000
3832 0.00000 0.00000 0.00000 0.00000 0.00000
3833 39 320.00000 -28.54682
3834 -35.63867 35.59008 -62.62912 -43.55261 0.00000 0.00000
3835 -1.18492 13.64313 -3.61068 0.00000 -30.62806 97.88969
3836 6.02896 0.91311 0.00000 -37.02472 13.68904 0.00000
3837 0.00000 0.00000 0.00000 0.00000 0.00000
3838 40 380.00000 -7.85084
3839 -24.99728 14.06684 -12.24031 -7.96260 0.00000 0.00000
3840 8.61361 3.84829 4.31382 0.00000 -22.51035 80.55789
3841 5.09070 -2.99948 0.00000 -19.30757 15.29029 0.00000
3842 0.00000 0.00000 0.00000 0.00000 0.00000
3843 41 330.00000 -24.40802
3844 -31.37954 17.53810 -15.29323 -9.23230 0.00000 0.00000
3845 0.20119 4.93938 3.13692 0.00000 -25.69548 81.64959
3846 2.05404 -3.01439 0.00000 -23.21141 13.50043 0.00000
3847 0.00000 0.00000 0.00000 0.00000 0.00000
3848 42 320.00000 -26.22353
3849 -37.52552 32.62913 -49.08927 -32.47929 0.00000 0.00000
3850 2.73264 8.44680 -4.15856 0.00000 -25.92714 62.56678
3851 5.71953 2.11556 0.00000 -28.88593 15.96606 0.00000
3852 0.00000 0.00000 0.00000 0.00000 0.00000
3853 43 400.00000 -6.14562
3854 -23.71831 13.57287 -10.99958 -6.82139 0.00000 0.00000
3855 2.58526 3.87282 3.51274 0.00000 -24.62344 109.25200
3856 4.06967 -0.95639 0.00000 -20.36198 13.62361 0.00000
3857 0.00000 0.00000 0.00000 0.00000 0.00000
3858 44 310.00000 -49.12808
3859 -37.84260 35.72948 -70.91596 -50.41416 0.00000 0.00000
3860 -0.86307 17.02223 -4.46659 0.00000 -33.15986 75.03259
3861 6.54698 -0.60914 0.00000 -26.25198 7.12088 0.00000
3862 0.00000 0.00000 0.00000 0.00000 0.00000
3863 45 330.00000 -24.57194
3864 -30.15503 24.64322 -45.21243 -30.80250 0.00000 0.00000
3865 -2.55185 10.87039 -5.33643 0.00000 -27.11339 66.74720
3866 6.10957 0.86992 0.00000 -26.61286 15.61346 0.00000
3867 0.00000 0.00000 0.00000 0.00000 0.00000
3868 46 400.00000 -2.55054
3869 -28.09597 17.05855 -14.85504 -8.11897 0.00000 0.00000
3870 1.73721 5.80175 4.49316 0.00000 -21.02590 100.74902
3871 4.27778 1.60810 0.00000 -23.55765 12.62024 0.00000
3872 0.00000 0.00000 0.00000 0.00000 0.00000
3873 47 360.00000 -1.24301
3874 -28.30746 19.49134 -21.92228 -14.11444 0.00000 0.00000
3875 6.51916 5.80217 1.86342 0.00000 -17.99711 94.70072
3876 3.11150 1.18698 0.00000 -28.32506 16.15257 0.00000
3877 0.00000 0.00000 0.00000 0.00000 0.00000
3878 48 400.00000 2.11502
3879 -26.08614 14.79701 -9.79515 -6.71120 0.00000 0.00000
3880 11.48635 3.05847 7.01106 0.00000 -15.40291 94.20194
3881 0.19859 -1.62910 0.00000 -21.91059 20.25957 0.00000
3882 0.00000 0.00000 0.00000 0.00000 0.00000
3883 49 340.00000 -13.17892
3884 -22.33891 11.95854 -6.32995 -2.97253 0.00000 0.00000
3885 12.67836 2.35572 5.68986 0.00000 -24.73222 92.74012
3886 -0.57090 -2.26913 0.00000 -15.65647 14.14557 0.00000
3887 0.00000 0.00000 0.00000 0.00000 0.00000
3888 50 340.00000 -25.74409
3889 -33.28762 24.92624 -40.02529 -26.85366 0.00000 0.00000
3890 2.67456 9.89535 0.57693 0.00000 -28.04686 81.43131
3891 4.60284 0.53825 0.00000 -19.15976 11.69262 0.00000
3892 0.00000 0.00000 0.00000 0.00000 0.00000
3893 51 380.00000 -3.38681
3894 -18.29159 12.15193 -7.22987 -3.08099 0.00000 0.00000
3895 8.73700 1.91164 5.20151 0.00000 -19.65078 75.00675
3896 0.42384 -1.88758 0.00000 -16.26599 15.35779 0.00000
3897 0.00000 0.00000 0.00000 0.00000 0.00000
3898 52 340.00000 -20.99715
3899 -31.18446 23.32270 -36.04594 -24.92497 0.00000 0.00000
3900 1.69838 9.74831 1.13426 0.00000 -24.70372 72.84472
3901 3.21056 -0.68079 0.00000 -28.48055 15.75404 0.00000
3902 0.00000 0.00000 0.00000 0.00000 0.00000
3903 53 400.00000 1.16106
3904 -25.86909 21.48292 -22.51135 -13.94193 0.00000 0.00000
3905 4.82301 5.38098 3.59191 0.00000 -24.80993 117.71387
3906 5.69280 0.98084 0.00000 -29.65507 12.87573 0.00000
3907 0.00000 0.00000 0.00000 0.00000 0.00000
3908 54 350.00000 -3.60605
3909 -31.34153 17.16752 -15.65504 -9.94999 0.00000 0.00000
3910 6.53018 5.23043 0.53728 0.00000 -22.68683 127.16046
3911 3.96270 -1.36979 0.00000 -22.74731 18.76951 0.00000
3912 0.00000 0.00000 0.00000 0.00000 0.00000
3913 55 370.00000 -0.76638
3914 -21.66125 11.65077 -6.93012 -3.67242 0.00000 0.00000
3915 8.85731 3.71029 4.16629 0.00000 -20.46721 57.95206
3916 3.02040 -1.73317 0.00000 -15.55722 20.47126 0.00000
3917 0.00000 0.00000 0.00000 0.00000 0.00000
3918 56 360.00000 -15.17360
3919 -29.45894 17.57072 -21.94311 -13.47913 0.00000 0.00000
3920 5.07360 5.27853 3.07241 0.00000 -23.51748 66.14472
3921 2.79200 -0.28931 0.00000 -22.61595 19.58948 0.00000
3922 0.00000 0.00000 0.00000 0.00000 0.00000
3923 57 370.00000 -20.18231
3924 -33.89030 24.32740 -31.22534 -19.46480 0.00000 0.00000
3925 5.10214 5.96156 3.05361 0.00000 -28.66619 105.40874
3926 3.39648 0.28123 0.00000 -33.48786 15.20417 0.00000
3927 0.00000 0.00000 0.00000 0.00000 0.00000
3928 58 340.00000 -24.39849
3929 -32.78982 25.24645 -35.65131 -24.10426 0.00000 0.00000
3930 1.53387 7.28324 0.13448 0.00000 -30.72356 79.32540
3931 4.17532 2.25276 0.00000 -32.53371 15.59256 0.00000
3932 0.00000 0.00000 0.00000 0.00000 0.00000
3933 59 370.00000 6.40580
3934 -22.70060 20.39791 -32.05856 -22.44590 0.00000 0.00000
3935 1.22274 8.89797 0.33952 0.00000 -26.10931 106.72670
3936 6.84451 -0.09710 0.00000 -25.83379 22.69834 0.00000
3937 0.00000 0.00000 0.00000 0.00000 0.00000
3938 60 380.00000 -7.86071
3939 -20.55355 12.66474 -9.75229 -5.45913 0.00000 0.00000
3940 6.82253 4.19741 4.53050 0.00000 -27.10879 82.83884
3941 1.71734 0.95567 0.00000 -18.11135 15.22560 0.00000
3942 0.00000 0.00000 0.00000 0.00000 0.00000
3943 61 360.00000 -1.24303
3944 -26.86424 22.51903 -29.13485 -18.32743 0.00000 0.00000
3945 11.07566 7.59636 2.52801 0.00000 -25.13812 93.71671
3946 5.70129 -1.30488 0.00000 -32.48205 19.14866 0.00000
3947 0.00000 0.00000 0.00000 0.00000 0.00000
3948 62 390.00000 1.35838
3949 -27.72099 20.79724 -24.00973 -13.93614 0.00000 0.00000
3950 1.26341 6.37655 2.70096 0.00000 -22.09011 75.38916
3951 6.56349 -1.13389 0.00000 -29.56435 21.52289 0.00000
3952 0.00000 0.00000 0.00000 0.00000 0.00000
3953 63 390.00000 -7.61415
3954 -24.69632 12.48520 -7.48162 -4.20774 0.00000 0.00000
3955 5.82880 4.76992 4.12886 0.00000 -19.20971 81.08175
3956 2.37242 -2.58787 0.00000 -17.11781 13.38029 0.00000
3957 0.00000 0.00000 0.00000 0.00000 0.00000
3958 64 360.00000 -14.34195
3959 -25.84192 16.34179 -20.28722 -10.08336 0.00000 0.00000
3960 9.29772 6.66154 3.46134 0.00000 -23.52543 100.31649
3961 1.82563 -1.71445 0.00000 -16.60246 10.21842 0.00000
3962 0.00000 0.00000 0.00000 0.00000 0.00000
3963 Enter exchnge, remd_m 4 nodes 64
4222 ACC 1 250.00000 0.50000 24
4223 ACC 2 260.00000 0.75000 24
4224 ACC 3 270.00000 0.45833 24
4225 ACC 4 280.00000 0.50000 24
4226 ACC 5 290.00000 0.50000 24
4227 ACC 6 300.00000 0.50000 24
4228 ACC 7 310.00000 0.41667 24
4229 ACC 8 320.00000 0.58333 24
4230 ACC 9 330.00000 0.70833 24
4231 ACC 10 340.00000 0.70833 24
4232 ACC 11 350.00000 0.87500 24
4233 ACC 12 360.00000 0.75000 24
4234 ACC 13 370.00000 0.91667 24
4235 ACC 14 380.00000 0.79167 24
4236 ACC 15 390.00000 0.75000 24
4237 REMD scatter time= 0.000000000000000E+000
4238 REMD exchange time= 1.171875000000000E-002
4239 Velocities reset to random values, time 121999.80
4240 Velocities reset to random values, time 123999.80
4241 Velocities reset to random values, time 125999.80
4242 Velocities reset to random values, time 127999.80
4243 Velocities reset to random values, time 129999.80
4244 Velocities reset to random values, time 131999.80
4245 Velocities reset to random values, time 133999.80
4246 Velocities reset to random values, time 135999.80
4247 Velocities reset to random values, time 137999.80
4248 Velocities reset to random values, time 139999.80
4249 REMD synchro at 700000
4250 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
4252 REMD gather times= 346.011718750000 0.000000000000000E+000
4253 REMD writing rst time= 3.906250000000000E-003
4254 REMD writing traj time= 3.906250000000000E-003
4255 REMD exchange temp,ene
4256 1 290.00000 -52.23554
4257 -46.14205 44.95106 -84.53516 -62.85746 0.00000 0.00000
4258 -4.90844 16.35865 -5.59161 0.00000 -28.26097 68.60342
4259 8.07191 1.42289 0.00000 -31.80426 11.04777 0.00000
4260 0.00000 0.00000 0.00000 0.00000 0.00000
4261 2 300.00000 -36.58440
4262 -39.41485 37.79691 -68.93947 -50.34243 0.00000 0.00000
4263 1.41473 13.35510 -0.96004 0.00000 -32.02063 69.15667
4264 6.26527 0.41726 0.00000 -27.79896 20.58733 0.00000
4265 0.00000 0.00000 0.00000 0.00000 0.00000
4266 3 260.00000 -58.65769
4267 -45.59464 50.14742 -97.60232 -73.14847 0.00000 0.00000
4268 3.55806 20.03433 -1.38087 0.00000 -33.94060 77.04064
4269 9.75313 -3.07177 0.00000 -15.07915 12.04017 0.00000
4270 0.00000 0.00000 0.00000 0.00000 0.00000
4271 4 290.00000 -39.96613
4272 -40.15833 38.74748 -71.32050 -48.42778 0.00000 0.00000
4273 3.70782 14.93787 -5.27044 0.00000 -34.97805 77.20510
4274 8.63063 2.16092 0.00000 -19.10271 12.12187 0.00000
4275 0.00000 0.00000 0.00000 0.00000 0.00000
4276 5 270.00000 -57.78441
4277 -42.34513 50.77140 -99.98769 -75.35123 0.00000 0.00000
4278 -4.48342 17.87779 -4.35565 0.00000 -31.19630 74.81703
4279 9.37186 0.17953 0.00000 -19.68291 9.30850 0.00000
4280 0.00000 0.00000 0.00000 0.00000 0.00000
4281 6 300.00000 -20.47931
4282 -39.12351 23.23395 -20.97868 -15.14087 0.00000 0.00000
4283 7.23816 5.41862 3.43787 0.00000 -17.22893 84.11002
4284 3.32916 -3.01120 0.00000 -32.34006 12.09417 0.00000
4285 0.00000 0.00000 0.00000 0.00000 0.00000
4286 7 250.00000 -63.27754
4287 -35.81570 87.03193 -164.24815 -139.95217 0.00000 0.00000
4288 1.56502 17.87077 0.54369 0.00000 -32.88003 85.77717
4289 12.93125 -1.13600 0.00000 81.31201 7.33627 0.00000
4290 0.00000 0.00000 0.00000 0.00000 0.00000
4291 8 320.00000 -37.66051
4292 -36.99562 27.22927 -45.04414 -31.05998 0.00000 0.00000
4293 2.55071 11.17839 -4.09719 0.00000 -30.24563 84.40237
4294 5.62287 1.49825 0.00000 -34.00319 7.92441 0.00000
4295 0.00000 0.00000 0.00000 0.00000 0.00000
4296 9 270.00000 -58.19476
4297 -40.35162 47.33539 -96.05995 -70.60564 0.00000 0.00000
4298 -3.87779 18.28858 -3.24630 0.00000 -32.44518 89.38217
4299 7.97780 0.56664 0.00000 -22.85342 6.12786 0.00000
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4447 -31.90625 30.61693 -48.17579 -34.11868 0.00000 0.00000
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4449 6.81253 0.49996 0.00000 -31.94992 10.56184 0.00000
4450 0.00000 0.00000 0.00000 0.00000 0.00000
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4452 -27.63641 16.96654 -21.42060 -14.15347 0.00000 0.00000
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4454 4.99877 0.24654 0.00000 -26.11648 18.55699 0.00000
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4459 6.57457 1.55637 0.00000 -38.89154 15.40308 0.00000
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4462 -39.29345 26.89748 -32.62476 -21.59360 0.00000 0.00000
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4465 0.00000 0.00000 0.00000 0.00000 0.00000
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4467 -28.42487 13.29674 -9.03961 -6.22588 0.00000 0.00000
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4470 0.00000 0.00000 0.00000 0.00000 0.00000
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4472 -37.65817 38.00818 -68.52755 -45.12576 0.00000 0.00000
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4495 0.00000 0.00000 0.00000 0.00000 0.00000
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4499 7.08092 -1.08100 0.00000 -28.40342 12.12297 0.00000
4500 0.00000 0.00000 0.00000 0.00000 0.00000
4501 50 330.00000 -24.87488
4502 -35.58112 22.63968 -25.77704 -19.68041 0.00000 0.00000
4503 4.82159 6.52820 1.74853 0.00000 -28.76569 84.16411
4504 5.23097 -0.70398 0.00000 -33.32530 14.15789 0.00000
4505 0.00000 0.00000 0.00000 0.00000 0.00000
4506 51 370.00000 -9.47168
4507 -24.72724 15.66282 -15.08813 -8.93903 0.00000 0.00000
4508 9.19167 5.05214 4.02647 0.00000 -20.96052 111.88870
4509 0.81593 -1.45833 0.00000 -23.59303 10.40205 0.00000
4510 0.00000 0.00000 0.00000 0.00000 0.00000
4511 52 330.00000 -12.35006
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4513 8.74001 5.56570 4.61515 0.00000 -25.16787 78.17219
4514 3.86025 -2.44108 0.00000 -28.43373 17.78794 0.00000
4515 0.00000 0.00000 0.00000 0.00000 0.00000
4516 53 400.00000 -11.38442
4517 -31.48316 20.05643 -22.67705 -13.58612 0.00000 0.00000
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4520 0.00000 0.00000 0.00000 0.00000 0.00000
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4522 -29.03609 21.29235 -23.16852 -15.14727 0.00000 0.00000
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4527 -32.27037 25.03473 -31.32855 -19.96175 0.00000 0.00000
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4532 -25.90858 11.37545 -8.16400 -4.26593 0.00000 0.00000
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4534 -0.06809 -1.41136 0.00000 -16.27362 18.32429 0.00000
4535 0.00000 0.00000 0.00000 0.00000 0.00000
4536 57 370.00000 -20.38354
4537 -29.68157 16.86377 -15.95622 -10.20152 0.00000 0.00000
4538 3.13493 5.46899 3.12202 0.00000 -25.56767 57.61346
4539 2.66271 0.82776 0.00000 -26.32482 14.33699 0.00000
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4547 -38.54950 17.67270 -15.38813 -10.59476 0.00000 0.00000
4548 4.68618 5.33616 4.49156 0.00000 -27.31652 95.09363
4549 6.06230 -1.69297 0.00000 -26.12293 22.01519 0.00000
4550 0.00000 0.00000 0.00000 0.00000 0.00000
4551 60 390.00000 -8.15861
4552 -22.28884 11.25028 -6.87314 -3.37222 0.00000 0.00000
4553 5.07298 5.29593 3.83335 0.00000 -20.32116 82.40153
4554 2.28313 -1.13307 0.00000 -15.97977 10.17791 0.00000
4555 0.00000 0.00000 0.00000 0.00000 0.00000
4556 61 350.00000 -14.36967
4557 -29.34394 17.69982 -17.05730 -11.15960 0.00000 0.00000
4558 7.28123 4.99191 5.63511 0.00000 -24.45934 77.44559
4559 2.34140 -1.08329 0.00000 -25.37638 16.52505 0.00000
4560 0.00000 0.00000 0.00000 0.00000 0.00000
4561 62 370.00000 -1.57048
4562 -23.05083 12.45464 -11.02949 -6.01589 0.00000 0.00000
4563 10.02071 4.57478 4.80789 0.00000 -22.89841 89.57781
4564 4.43532 -2.13963 0.00000 -18.20061 17.91921 0.00000
4565 0.00000 0.00000 0.00000 0.00000 0.00000
4566 63 390.00000 -3.56612
4567 -26.59576 21.47162 -31.82421 -19.43945 0.00000 0.00000
4568 -2.03797 7.77740 0.30629 0.00000 -25.74822 73.49532
4569 7.07364 1.45900 0.00000 -25.83934 19.96280 0.00000
4570 0.00000 0.00000 0.00000 0.00000 0.00000
4571 64 340.00000 -22.14205
4572 -34.91347 19.78610 -21.57930 -13.64871 0.00000 0.00000
4573 3.26136 5.70818 2.14050 0.00000 -26.00334 86.16113
4574 1.92520 -0.73447 0.00000 -26.54651 18.65889 0.00000
4575 0.00000 0.00000 0.00000 0.00000 0.00000
4576 Enter exchnge, remd_m 4 nodes 64
4835 ACC 1 250.00000 0.46429 28
4836 ACC 2 260.00000 0.67857 28
4837 ACC 3 270.00000 0.39286 28
4838 ACC 4 280.00000 0.57143 28
4839 ACC 5 290.00000 0.50000 28
4840 ACC 6 300.00000 0.53571 28
4841 ACC 7 310.00000 0.50000 28
4842 ACC 8 320.00000 0.57143 28
4843 ACC 9 330.00000 0.71429 28
4844 ACC 10 340.00000 0.67857 28
4845 ACC 11 350.00000 0.82143 28
4846 ACC 12 360.00000 0.75000 28
4847 ACC 13 370.00000 0.89286 28
4848 ACC 14 380.00000 0.78571 28
4849 ACC 15 390.00000 0.78571 28
4850 REMD scatter time= 0.000000000000000E+000
4851 REMD exchange time= 1.171875000000000E-002
4852 Velocities reset to random values, time 141999.80
4853 Velocities reset to random values, time 143999.80
4854 Velocities reset to random values, time 145999.80
4855 Velocities reset to random values, time 147999.80
4856 Velocities reset to random values, time 149999.80
4857 Velocities reset to random values, time 151999.80
4858 Velocities reset to random values, time 153999.80
4859 Velocities reset to random values, time 155999.80
4860 Velocities reset to random values, time 157999.80
4861 Velocities reset to random values, time 159999.80
4862 REMD synchro at 800000
4863 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
4865 REMD gather times= 395.421875000000 0.000000000000000E+000
4866 REMD writing rst time= 3.906250000000000E-003
4867 REMD writing traj time= 0.000000000000000E+000
4868 REMD exchange temp,ene
4869 1 280.00000 -52.07185
4870 -38.74603 44.83444 -86.71445 -62.69384 0.00000 0.00000
4871 -3.72306 18.14203 -3.12132 0.00000 -34.61544 63.96633
4872 7.80678 -1.15351 0.00000 -25.34342 11.59055 0.00000
4873 0.00000 0.00000 0.00000 0.00000 0.00000
4874 2 300.00000 -36.02367
4875 -39.45949 35.89268 -66.06099 -45.29908 0.00000 0.00000
4876 -2.16102 14.51784 -3.16333 0.00000 -34.98219 76.71886
4877 8.91012 1.67639 0.00000 -32.98934 15.59361 0.00000
4878 0.00000 0.00000 0.00000 0.00000 0.00000
4879 3 270.00000 -53.37043
4880 -43.20854 60.04290 -126.09239 -92.31632 0.00000 0.00000
4881 -9.11768 20.60391 -4.78776 0.00000 -26.25862 82.29349
4882 9.06346 0.12430 0.00000 25.07075 13.62864 0.00000
4883 0.00000 0.00000 0.00000 0.00000 0.00000
4884 4 290.00000 -40.40447
4885 -39.26084 38.13277 -74.89146 -54.61782 0.00000 0.00000
4886 -0.74343 15.11219 -7.73965 0.00000 -26.63002 69.56940
4887 7.17598 1.67357 0.00000 -19.80090 14.65107 0.00000
4888 0.00000 0.00000 0.00000 0.00000 0.00000
4889 5 270.00000 -52.40637
4890 -45.31999 39.19066 -70.31202 -51.96956 0.00000 0.00000
4891 -0.62048 14.73685 -2.34733 0.00000 -30.06017 66.47259
4892 6.81155 -0.17613 0.00000 -28.37044 13.25039 0.00000
4893 0.00000 0.00000 0.00000 0.00000 0.00000
4894 6 340.00000 -29.10531
4895 -34.44132 26.69506 -40.98127 -25.53868 0.00000 0.00000
4896 -0.44084 8.26033 -0.96767 0.00000 -27.53286 48.64026
4897 6.23011 1.16596 0.00000 -34.75503 13.49099 0.00000
4898 0.00000 0.00000 0.00000 0.00000 0.00000
4899 7 250.00000 -70.11165
4900 -36.10503 93.50371 -177.99643 -153.71922 0.00000 0.00000
4901 5.88205 17.91008 0.17471 0.00000 -30.58142 56.51815
4902 13.41570 -0.43629 0.00000 86.68031 7.89841 0.00000
4903 0.00000 0.00000 0.00000 0.00000 0.00000
4904 8 320.00000 -25.28725
4905 -33.77038 28.80121 -49.50032 -30.25620 0.00000 0.00000
4906 0.22503 10.87632 -3.86692 0.00000 -31.26995 69.34679
4907 11.04956 0.53655 0.00000 -30.36589 11.12518 0.00000
4908 0.00000 0.00000 0.00000 0.00000 0.00000
4909 9 260.00000 -64.14794
4910 -47.88818 56.68435 -111.09116 -83.69964 0.00000 0.00000
4911 -6.41126 19.60434 -1.71846 0.00000 -33.10312 67.32012
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5060 -44.43113 33.28485 -58.34971 -39.48953 0.00000 0.00000
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5062 6.23891 -1.20345 0.00000 -22.16119 14.34023 0.00000
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5065 -29.62289 21.81961 -24.78969 -15.24408 0.00000 0.00000
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5073 0.00000 0.00000 0.00000 0.00000 0.00000
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5075 -36.35979 40.28116 -82.90876 -58.07727 0.00000 0.00000
5076 -3.75082 17.62004 -6.42816 0.00000 -32.37591 70.78653
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5078 0.00000 0.00000 0.00000 0.00000 0.00000
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5080 -29.54600 13.73607 -9.48290 -5.43116 0.00000 0.00000
5081 9.60092 4.20445 3.80669 0.00000 -20.86564 103.17815
5082 3.83313 -1.26040 0.00000 -19.31109 18.80924 0.00000
5083 0.00000 0.00000 0.00000 0.00000 0.00000
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5105 -23.81517 16.76617 -17.39265 -10.71631 0.00000 0.00000
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5107 5.14249 1.80663 0.00000 -24.69285 16.12596 0.00000
5108 0.00000 0.00000 0.00000 0.00000 0.00000
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5110 -34.74572 24.12583 -37.44283 -24.54316 0.00000 0.00000
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5112 5.40148 0.45352 0.00000 -29.66036 12.22373 0.00000
5113 0.00000 0.00000 0.00000 0.00000 0.00000
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5115 -42.28265 32.47483 -52.33363 -35.33029 0.00000 0.00000
5116 2.98251 11.43994 0.48942 0.00000 -28.01384 86.94341
5117 5.94391 -0.91963 0.00000 -21.33442 22.17137 0.00000
5118 0.00000 0.00000 0.00000 0.00000 0.00000
5119 51 370.00000 -7.84061
5120 -22.90368 15.05123 -14.22015 -8.67383 0.00000 0.00000
5121 7.46730 4.37741 2.83866 0.00000 -22.22511 70.95631
5122 4.46345 -0.92518 0.00000 -21.96959 12.52407 0.00000
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5125 -31.82327 15.80139 -13.27830 -8.67568 0.00000 0.00000
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5127 1.79723 -1.26019 0.00000 -23.74707 11.63890 0.00000
5128 0.00000 0.00000 0.00000 0.00000 0.00000
5129 53 370.00000 -9.22691
5130 -27.54238 20.67966 -13.59042 -8.83566 0.00000 0.00000
5131 10.23382 3.51549 6.57973 0.00000 -23.37289 86.31034
5132 1.57121 -2.25441 0.00000 -26.28689 13.08368 0.00000
5133 0.00000 0.00000 0.00000 0.00000 0.00000
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5135 -26.01194 14.53601 -15.75517 -8.61939 0.00000 0.00000
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5140 -28.26779 25.79900 -47.77758 -33.26426 0.00000 0.00000
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5147 5.90639 -2.52251 0.00000 -26.08938 16.40260 0.00000
5148 0.00000 0.00000 0.00000 0.00000 0.00000
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5150 -28.27670 19.90206 -21.40738 -13.91918 0.00000 0.00000
5151 12.01868 6.74312 8.19837 0.00000 -24.57801 110.16004
5152 3.76663 -3.11165 0.00000 -27.43013 13.44248 0.00000
5153 0.00000 0.00000 0.00000 0.00000 0.00000
5154 58 330.00000 -22.66811
5155 -34.70895 16.17473 -13.12629 -9.01523 0.00000 0.00000
5156 5.06595 3.50250 3.38485 0.00000 -24.18585 111.26529
5157 2.41702 -0.02074 0.00000 -23.31362 10.40222 0.00000
5158 0.00000 0.00000 0.00000 0.00000 0.00000
5159 59 400.00000 4.96042
5160 -26.15783 19.65797 -20.32449 -10.58297 0.00000 0.00000
5161 -1.07550 7.26760 1.09986 0.00000 -20.89871 87.37466
5162 2.99916 1.12235 0.00000 -29.08706 21.99749 0.00000
5163 0.00000 0.00000 0.00000 0.00000 0.00000
5164 60 400.00000 -11.99711
5165 -32.03993 23.94422 -31.07452 -21.42049 0.00000 0.00000
5166 5.22354 7.66819 2.85221 0.00000 -22.77662 95.80940
5167 3.66813 -0.84169 0.00000 -24.50629 14.05880 0.00000
5168 0.00000 0.00000 0.00000 0.00000 0.00000
5169 61 350.00000 -22.31878
5170 -34.69711 20.57860 -22.89530 -15.51575 0.00000 0.00000
5171 1.15656 5.57186 1.11437 0.00000 -25.32586 84.13128
5172 3.32576 -1.63552 0.00000 -30.97709 17.80908 0.00000
5173 0.00000 0.00000 0.00000 0.00000 0.00000
5174 62 370.00000 -5.26409
5175 -24.80477 12.07922 -6.24478 -3.72383 0.00000 0.00000
5176 5.42891 3.49849 3.47042 0.00000 -18.14969 86.65831
5177 3.41848 -2.15959 0.00000 -16.03647 12.61420 0.00000
5178 0.00000 0.00000 0.00000 0.00000 0.00000
5179 63 390.00000 0.39435
5180 -27.89038 17.63680 -13.41702 -7.59154 0.00000 0.00000
5181 7.08732 5.28793 5.54568 0.00000 -25.18697 120.13827
5182 6.12124 -0.94683 0.00000 -24.47463 14.04046 0.00000
5183 0.00000 0.00000 0.00000 0.00000 0.00000
5184 64 340.00000 -16.79689
5185 -29.62618 22.65081 -32.34130 -20.78339 0.00000 0.00000
5186 6.31919 7.37601 1.26707 0.00000 -29.87386 140.74420
5187 4.74099 0.53496 0.00000 -24.64972 7.85417 0.00000
5188 0.00000 0.00000 0.00000 0.00000 0.00000
5189 Enter exchnge, remd_m 4 nodes 64
5448 ACC 1 250.00000 0.46875 32
5449 ACC 2 260.00000 0.62500 32
5450 ACC 3 270.00000 0.43750 32
5451 ACC 4 280.00000 0.62500 32
5452 ACC 5 290.00000 0.46875 32
5453 ACC 6 300.00000 0.59375 32
5454 ACC 7 310.00000 0.56250 32
5455 ACC 8 320.00000 0.53125 32
5456 ACC 9 330.00000 0.71875 32
5457 ACC 10 340.00000 0.62500 32
5458 ACC 11 350.00000 0.84375 32
5459 ACC 12 360.00000 0.78125 32
5460 ACC 13 370.00000 0.87500 32
5461 ACC 14 380.00000 0.81250 32
5462 ACC 15 390.00000 0.78125 32
5463 REMD scatter time= 0.000000000000000E+000
5464 REMD exchange time= 7.812500000000000E-003
5465 Velocities reset to random values, time 161999.80
5466 Velocities reset to random values, time 163999.80
5467 Velocities reset to random values, time 165999.80
5468 Velocities reset to random values, time 167999.80
5469 Velocities reset to random values, time 169999.80
5470 Velocities reset to random values, time 171999.80
5471 Velocities reset to random values, time 173999.80
5472 Velocities reset to random values, time 175999.80
5473 Velocities reset to random values, time 177999.80
5474 Velocities reset to random values, time 179999.80
5475 REMD synchro at 900000
5476 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
5478 REMD gather times= 444.828125000000 0.000000000000000E+000
5479 REMD writing rst time= 3.906250000000000E-003
5480 REMD writing traj time= 3.906250000000000E-003
5481 REMD exchange temp,ene
5482 1 260.00000 -53.05046
5483 -43.64371 51.48913 -99.24580 -70.74883 0.00000 0.00000
5484 -2.95832 19.33026 -6.89229 0.00000 -32.24840 64.52998
5485 10.87256 -1.48479 0.00000 -6.64787 13.87787 0.00000
5486 0.00000 0.00000 0.00000 0.00000 0.00000
5487 2 320.00000 -34.15579
5488 -36.81214 24.07770 -30.32853 -18.98405 0.00000 0.00000
5489 7.88576 6.52636 1.72644 0.00000 -28.77826 60.37186
5490 4.78063 -0.87066 0.00000 -32.31175 11.70777 0.00000
5491 0.00000 0.00000 0.00000 0.00000 0.00000
5492 3 270.00000 -57.10050
5493 -46.61077 39.59160 -67.59771 -48.29417 0.00000 0.00000
5494 0.33387 13.81684 -4.33566 0.00000 -30.17798 56.30332
5495 7.28893 0.33632 0.00000 -34.67711 9.44019 0.00000
5496 0.00000 0.00000 0.00000 0.00000 0.00000
5497 4 280.00000 -60.37407
5498 -45.07780 51.18312 -104.38390 -77.99633 0.00000 0.00000
5499 -2.77629 18.09408 -0.06924 0.00000 -33.16512 67.96293
5500 10.42284 -0.81325 0.00000 -5.92577 9.51453 0.00000
5501 0.00000 0.00000 0.00000 0.00000 0.00000
5502 5 270.00000 -61.13492
5503 -44.59025 58.14188 -122.13424 -92.81277 0.00000 0.00000
5504 -3.62189 21.08016 0.63136 0.00000 -33.89950 81.05891
5505 13.14769 -1.26122 0.00000 -3.35010 7.68766 0.00000
5506 0.00000 0.00000 0.00000 0.00000 0.00000
5507 6 330.00000 -6.30790
5508 -30.77155 23.72687 -27.88655 -16.20493 0.00000 0.00000
5509 4.41694 6.64965 3.70535 0.00000 -23.84192 89.76063
5510 5.64596 0.25926 0.00000 -34.37748 15.04627 0.00000
5511 0.00000 0.00000 0.00000 0.00000 0.00000
5512 7 250.00000 -60.35311
5513 -31.69262 83.00239 -156.13204 -133.33645 0.00000 0.00000
5514 -0.44020 15.23705 -3.57847 0.00000 -28.03829 69.65982
5515 10.23937 0.44227 0.00000 57.69661 13.04733 0.00000
5516 0.00000 0.00000 0.00000 0.00000 0.00000
5517 8 320.00000 -29.66731
5518 -35.78570 31.30239 -44.49174 -29.70818 0.00000 0.00000
5519 1.12098 9.93186 -0.63340 0.00000 -29.74587 101.46313
5520 4.44848 -1.00631 0.00000 -34.40794 9.56834 0.00000
5521 0.00000 0.00000 0.00000 0.00000 0.00000
5522 9 250.00000 -60.53637
5523 -43.61716 57.12803 -108.50001 -83.64971 0.00000 0.00000
5524 -2.64096 16.95173 0.37481 0.00000 -31.67692 78.26513
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5621 0.00000 0.00000 0.00000 0.00000 0.00000
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5624 -0.82222 13.86150 -3.39010 0.00000 -29.27028 49.93368
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5633 -27.21822 14.80959 -13.90940 -7.94797 0.00000 0.00000
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5635 6.13799 -0.04372 0.00000 -22.56917 16.67576 0.00000
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5640 8.19444 -1.97663 0.00000 -33.44928 17.05099 0.00000
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5642 33 270.00000 -50.03456
5643 -45.21964 53.83013 -100.96225 -70.71610 0.00000 0.00000
5644 -6.52527 19.02159 -4.91602 0.00000 -30.37426 76.68126
5645 6.62997 -0.22963 0.00000 -6.15191 16.83656 0.00000
5646 0.00000 0.00000 0.00000 0.00000 0.00000
5647 34 370.00000 -14.25916
5648 -31.71502 19.81585 -28.29837 -16.72650 0.00000 0.00000
5649 0.86237 9.09608 -1.72957 0.00000 -27.47430 127.29000
5650 4.70443 1.65903 0.00000 -25.78551 11.87455 0.00000
5651 0.00000 0.00000 0.00000 0.00000 0.00000
5652 35 370.00000 -1.18626
5653 -26.15191 13.81121 -8.88149 -6.56376 0.00000 0.00000
5654 6.95830 4.40372 4.35264 0.00000 -18.13996 58.19831
5655 4.68258 -1.48867 0.00000 -19.40563 18.56352 0.00000
5656 0.00000 0.00000 0.00000 0.00000 0.00000
5657 36 310.00000 -31.37993
5658 -36.73664 37.18055 -73.72835 -50.63260 0.00000 0.00000
5659 6.30902 15.24358 0.65356 0.00000 -29.35681 76.13862
5660 8.41921 -1.42406 0.00000 -18.75364 13.94438 0.00000
5661 0.00000 0.00000 0.00000 0.00000 0.00000
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5663 -23.23323 15.88882 -13.44082 -7.65439 0.00000 0.00000
5664 11.26127 4.63644 3.89073 0.00000 -22.21473 111.25273
5665 2.55793 -2.09571 0.00000 -21.77998 9.00662 0.00000
5666 0.00000 0.00000 0.00000 0.00000 0.00000
5667 38 360.00000 -7.76068
5668 -22.67829 13.47236 -9.20691 -5.70626 0.00000 0.00000
5669 10.82914 5.00097 3.69335 0.00000 -22.24958 92.80346
5670 0.11544 -0.82743 0.00000 -19.48368 12.79623 0.00000
5671 0.00000 0.00000 0.00000 0.00000 0.00000
5672 39 330.00000 -7.55220
5673 -25.56024 14.33682 -8.90317 -5.52506 0.00000 0.00000
5674 8.08395 3.51699 4.36998 0.00000 -20.38062 59.15604
5675 3.17403 -2.10687 0.00000 -20.08258 16.28684 0.00000
5676 0.00000 0.00000 0.00000 0.00000 0.00000
5677 40 360.00000 -6.90539
5678 -20.86236 14.02021 -8.27443 -4.43248 0.00000 0.00000
5679 9.46544 1.77068 5.23134 0.00000 -20.64832 83.15539
5680 -0.33208 -1.40282 0.00000 -19.32658 14.19687 0.00000
5681 0.00000 0.00000 0.00000 0.00000 0.00000
5682 41 310.00000 -25.89717
5683 -40.22383 30.27330 -44.28883 -29.63155 0.00000 0.00000
5684 4.15726 7.82744 2.52711 0.00000 -22.68032 69.89672
5685 5.19363 0.17274 0.00000 -27.17247 15.51685 0.00000
5686 0.00000 0.00000 0.00000 0.00000 0.00000
5687 42 300.00000 -29.33593
5688 -36.51631 33.48218 -65.56354 -44.50742 0.00000 0.00000
5689 -2.80570 14.43101 -1.97252 0.00000 -37.52931 131.00686
5690 8.82944 1.20628 0.00000 -26.44161 15.13413 0.00000
5691 0.00000 0.00000 0.00000 0.00000 0.00000
5692 43 400.00000 -1.62173
5693 -20.73813 13.80079 -10.46967 -6.38179 0.00000 0.00000
5694 11.88578 4.29965 4.14130 0.00000 -18.62803 72.71396
5695 2.11304 -2.78495 0.00000 -20.02510 15.77518 0.00000
5696 0.00000 0.00000 0.00000 0.00000 0.00000
5697 44 280.00000 -47.25896
5698 -38.49736 36.50767 -64.54588 -46.79370 0.00000 0.00000
5699 -4.00185 13.95646 -1.67368 0.00000 -32.62853 73.45346
5700 6.48100 0.11395 0.00000 -30.81190 9.06560 0.00000
5701 0.00000 0.00000 0.00000 0.00000 0.00000
5702 45 310.00000 -30.10914
5703 -35.59820 30.53794 -55.98106 -39.54115 0.00000 0.00000
5704 1.44698 13.59558 -2.65982 0.00000 -30.29607 86.99619
5705 8.38579 -1.36286 0.00000 -34.09202 13.87619 0.00000
5706 0.00000 0.00000 0.00000 0.00000 0.00000
5707 46 380.00000 0.92247
5708 -22.32051 11.80677 -9.07061 -5.14030 0.00000 0.00000
5709 5.85489 4.68389 4.51031 0.00000 -22.00707 105.05788
5710 1.76434 -0.15692 0.00000 -17.57644 18.46948 0.00000
5711 0.00000 0.00000 0.00000 0.00000 0.00000
5712 47 400.00000 -9.89715
5713 -26.87613 15.19936 -15.26483 -8.99859 0.00000 0.00000
5714 4.35148 4.29536 4.81482 0.00000 -17.96213 51.35114
5715 4.30777 -1.24248 0.00000 -22.57032 15.39929 0.00000
5716 0.00000 0.00000 0.00000 0.00000 0.00000
5717 48 390.00000 -1.74776
5718 -27.47872 16.55615 -14.51288 -8.75039 0.00000 0.00000
5719 6.34359 4.88527 3.60670 0.00000 -22.49313 116.13043
5720 4.25515 0.10744 0.00000 -23.14826 14.53312 0.00000
5721 0.00000 0.00000 0.00000 0.00000 0.00000
5722 49 340.00000 -24.18350
5723 -35.27559 30.45238 -51.45096 -33.84524 0.00000 0.00000
5724 5.29834 9.91859 0.04467 0.00000 -29.04843 106.71914
5725 6.50239 -0.20393 0.00000 -23.40406 11.76519 0.00000
5726 0.00000 0.00000 0.00000 0.00000 0.00000
5727 50 320.00000 -21.21567
5728 -33.41956 25.06612 -38.58372 -25.70379 0.00000 0.00000
5729 -0.91373 9.57828 -1.56025 0.00000 -29.13806 79.20420
5730 7.69548 -0.28219 0.00000 -23.34281 15.06192 0.00000
5731 0.00000 0.00000 0.00000 0.00000 0.00000
5732 51 360.00000 -21.29076
5733 -36.14011 29.64706 -36.98046 -26.49962 0.00000 0.00000
5734 -1.27781 9.52325 -0.20271 0.00000 -27.20302 84.03034
5735 4.88242 0.83093 0.00000 -39.49884 11.27401 0.00000
5736 0.00000 0.00000 0.00000 0.00000 0.00000
5737 52 330.00000 -14.95319
5738 -24.46449 25.60202 -50.96111 -32.46493 0.00000 0.00000
5739 0.19635 12.35917 -3.30342 0.00000 -24.97720 79.58010
5740 6.33488 0.67140 0.00000 -13.95697 10.66759 0.00000
5741 0.00000 0.00000 0.00000 0.00000 0.00000
5742 53 350.00000 -5.40654
5743 -28.28174 19.89224 -19.31769 -10.23086 0.00000 0.00000
5744 12.12739 6.54277 4.14094 0.00000 -22.27068 75.52026
5745 2.69125 -1.69238 0.00000 -26.06656 17.76456 0.00000
5746 0.00000 0.00000 0.00000 0.00000 0.00000
5747 54 350.00000 -13.09431
5748 -31.81318 23.26850 -22.00181 -13.49892 0.00000 0.00000
5749 6.81841 6.23174 2.97388 0.00000 -22.47704 69.03795
5750 3.15781 -1.64945 0.00000 -27.77023 14.38684 0.00000
5751 0.00000 0.00000 0.00000 0.00000 0.00000
5752 55 340.00000 -28.30058
5753 -39.96918 19.48483 -19.65114 -13.61402 0.00000 0.00000
5754 7.19342 5.28877 3.38894 0.00000 -21.40705 82.14208
5755 0.37326 -0.26094 0.00000 -26.75444 15.63853 0.00000
5756 0.00000 0.00000 0.00000 0.00000 0.00000
5757 56 340.00000 -14.65033
5758 -29.27678 24.88282 -35.44262 -23.70274 0.00000 0.00000
5759 -3.41885 9.59864 -2.46313 0.00000 -27.68951 88.27763
5760 5.75361 1.40973 0.00000 -29.71264 12.60537 0.00000
5761 0.00000 0.00000 0.00000 0.00000 0.00000
5762 57 400.00000 -18.49367
5763 -42.36158 22.00990 -22.55212 -14.07312 0.00000 0.00000
5764 2.15853 4.99449 2.62531 0.00000 -25.97716 125.68246
5765 5.63382 -0.59735 0.00000 -31.57059 17.61180 0.00000
5766 0.00000 0.00000 0.00000 0.00000 0.00000
5767 58 390.00000 2.21445
5768 -20.67712 12.05004 -8.80450 -5.16200 0.00000 0.00000
5769 7.62625 3.73728 4.99702 0.00000 -20.80764 78.52326
5770 1.72006 0.66933 0.00000 -16.68842 20.01466 0.00000
5771 0.00000 0.00000 0.00000 0.00000 0.00000
5772 59 400.00000 -11.24586
5773 -33.14009 22.05497 -24.55186 -16.86330 0.00000 0.00000
5774 14.64601 7.32155 9.64095 0.00000 -22.69154 74.78408
5775 4.80441 -1.13497 0.00000 -32.62891 14.63671 0.00000
5776 0.00000 0.00000 0.00000 0.00000 0.00000
5777 60 390.00000 -11.15048
5778 -29.48297 20.07041 -28.69124 -16.65632 0.00000 0.00000
5779 9.77982 8.58372 6.05022 0.00000 -24.49791 75.53491
5780 3.80991 1.16183 0.00000 -29.82200 16.32511 0.00000
5781 0.00000 0.00000 0.00000 0.00000 0.00000
5782 61 350.00000 -16.30915
5783 -29.91166 16.57975 -17.42247 -7.97173 0.00000 0.00000
5784 4.08768 7.31129 4.45394 0.00000 -24.58516 115.93895
5785 1.21679 -2.54958 0.00000 -21.87724 11.58444 0.00000
5786 0.00000 0.00000 0.00000 0.00000 0.00000
5787 62 360.00000 -17.28511
5788 -36.64192 20.93870 -18.36594 -11.68551 0.00000 0.00000
5789 12.23852 6.58285 4.73034 0.00000 -24.47606 86.40772
5790 3.19786 -2.05700 0.00000 -27.50179 15.60732 0.00000
5791 0.00000 0.00000 0.00000 0.00000 0.00000
5792 63 380.00000 -0.50854
5793 -26.66959 16.28370 -13.54637 -8.04619 0.00000 0.00000
5794 9.11006 6.33829 4.66442 0.00000 -20.75518 92.40807
5795 0.82635 -0.96022 0.00000 -23.71824 20.59175 0.00000
5796 0.00000 0.00000 0.00000 0.00000 0.00000
5797 64 340.00000 -18.94278
5798 -33.46892 24.54267 -37.44145 -23.84012 0.00000 0.00000
5799 0.48669 9.19666 0.58599 0.00000 -29.30414 106.25619
5800 4.56106 -0.29898 0.00000 -23.60045 17.02635 0.00000
5801 0.00000 0.00000 0.00000 0.00000 0.00000
5802 Enter exchnge, remd_m 4 nodes 64
6061 ACC 1 250.00000 0.41667 36
6062 ACC 2 260.00000 0.63889 36
6063 ACC 3 270.00000 0.41667 36
6064 ACC 4 280.00000 0.63889 36
6065 ACC 5 290.00000 0.44444 36
6066 ACC 6 300.00000 0.61111 36
6067 ACC 7 310.00000 0.52778 36
6068 ACC 8 320.00000 0.52778 36
6069 ACC 9 330.00000 0.72222 36
6070 ACC 10 340.00000 0.63889 36
6071 ACC 11 350.00000 0.83333 36
6072 ACC 12 360.00000 0.77778 36
6073 ACC 13 370.00000 0.88889 36
6074 ACC 14 380.00000 0.80556 36
6075 ACC 15 390.00000 0.80556 36
6076 REMD scatter time= 0.000000000000000E+000
6077 REMD exchange time= 1.171875000000000E-002
6078 Velocities reset to random values, time 181999.80
6079 Velocities reset to random values, time 183999.80
6080 Velocities reset to random values, time 185999.80
6081 Velocities reset to random values, time 187999.80
6082 Velocities reset to random values, time 189999.80
6083 Velocities reset to random values, time 191999.80
6084 Velocities reset to random values, time 193999.80
6085 Velocities reset to random values, time 195999.80
6086 Velocities reset to random values, time 197999.80
6087 Velocities reset to random values, time 199999.80
6088 REMD synchro at 1000000
6089 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
6091 writing restart at the end of run
6094 =================================== Timing ===================================
6096 MD calculations setup: 1.17188E-02
6097 Energy & gradient evaluation: 4.61539E+02
6098 Stochastic MD setup: 0.00000E+00
6099 Stochastic MD step setup: 0.00000E+00
6100 MD steps: 4.94711E+02
6103 ============================ End of MD calculation ===========================
6104 CG processor 0 is finishing work.
6105 Total wall clock time 495.281250000000 sec
projects / unres.git / blob