1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1L2Y_REMD.inp
5 Output file : 1L2Y_REMD.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
90 Langevin dynamics calculation with direct integration of Langevin equations
92 Temperature: 300.00000
93 Viscosity of the solvent: 0.89040
94 Radius of solvent molecule: 1.40000
95 Scaling factor of the friction forces: 0.02000
96 Eta of the solvent in natural units: 49.27846
98 Radii of site types and friction coefficients and std's of stochastic forces of fully exposed sites
100 p 5.00 6.30764 6.13033
101 CYS 5.00 6.30764 6.13033
102 MET 6.20 7.49033 6.68037
103 PHE 6.80 8.08167 6.93906
104 ILE 6.20 7.49033 6.68037
105 LEU 6.30 7.58888 6.72418
106 VAL 5.80 7.09610 6.50220
107 TRP 7.20 8.47589 7.10629
108 TYR 6.90 8.18022 6.98124
109 ALA 4.60 5.91342 5.93567
110 GLY 3.80 5.12496 5.52580
111 THR 5.60 6.89898 6.41125
112 SER 4.80 6.11053 6.03378
113 GLN 6.10 7.39177 6.63628
114 ASN 5.70 6.99754 6.45688
115 GLU 6.10 7.39177 6.63628
116 ASP 5.60 6.89898 6.41125
117 HIS 6.20 7.49033 6.68037
118 ARG 6.80 8.08167 6.93906
119 LYS 6.30 7.58888 6.72418
120 PRO 5.60 6.89898 6.41125
122 ============================== End of MD run setup =============================
130 tlist 250.000000000000 260.000000000000 270.000000000000
131 280.000000000000 290.000000000000 300.000000000000
132 310.000000000000 320.000000000000 330.000000000000
133 340.000000000000 350.000000000000 360.000000000000
134 370.000000000000 380.000000000000 390.000000000000
139 Total number of replicas 16
141 ============================== End of REMD run setup =============================
144 Energy-term weights (unscaled):
146 WSCC= 1.352790 (SC-SC)
147 WSCP= 1.593040 (SC-p)
148 WELEC= 0.715340 (p-p electr)
149 WVDWPP= 0.113710 (p-p VDW)
150 WBOND= 1.000000 (stretching)
151 WANG= 1.138730 (bending)
152 WSCLOC= 0.162580 (SC local)
153 WTOR= 1.985990 (torsional)
154 WTORD= 1.570690 (double torsional)
155 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
156 WEL_LOC= 0.160360 (multi-body 3-rd order)
157 WCORR4= 0.428870 (multi-body 4th order)
158 WCORR5= 0.000000 (multi-body 5th order)
159 WCORR6= 0.000000 (multi-body 6th order)
160 WSCCOR= 0.000000 (back-scloc correlation)
161 WTURN3= 1.687220 (turns, 3rd order)
162 WTURN4= 0.662300 (turns, 4th order)
163 WTURN6= 0.000000 (turns, 6th order)
165 Hydrogen-bonding correlation between contact pairs of peptide groups
167 Scaling factor of 1,4 SC-p interactions: 0.400
168 General scaling factor of SC-p interactions: 1.000
170 Energy-term weights (scaled):
172 WSCC= 1.352790 (SC-SC)
173 WSCP= 1.593040 (SC-p)
174 WELEC= 0.715340 (p-p electr)
175 WVDWPP= 0.113710 (p-p VDW)
176 WBOND= 1.000000 (stretching)
177 WANG= 1.138730 (bending)
178 WSCLOC= 0.162580 (SC local)
179 WTOR= 1.985990 (torsional)
180 WTORD= 1.570690 (double torsional)
181 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
182 WEL_LOC= 0.160360 (multi-body 3-rd order)
183 WCORR4= 0.428870 (multi-body 4th order)
184 WCORR5= 0.000000 (multi-body 5th order)
185 WCORR6= 0.000000 (multi-body 6th order)
186 WSCCOR= 0.000000 (back-scloc correlatkion)
187 WTURN3= 1.687220 (turns, 3rd order)
188 WTURN4= 0.662300 (turns, 4th order)
189 WTURN6= 0.000000 (turns, 6th order)
190 Reference temperature for weights calculation: 300.000000000000
191 Parameters of the SS-bond potential:
192 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
193 11.0000000000000 AKCT 12.0000000000000
194 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
196 EBR -5.50000000000000
197 PDB data will be read from file ../../../1L2Y.pdb
199 Backbone and SC coordinates as read from the PDB
200 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051
201 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437
202 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850
203 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
204 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074
205 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853
206 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
207 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799
208 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146
209 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676
210 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593
211 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723
212 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058
213 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675
214 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546
215 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870
216 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986
217 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688
218 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856
219 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430
220 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488
221 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754
222 nsup= 20 nstart_sup= 2
246 Boundaries in phi angle sampling:
270 nsup= 20 nstart_sup= 2 nstart_seq= 2
271 NZ_START= 2 NZ_END= 21
273 Contact order: 0.308441558441558
274 Shifting contacts: 2 2
289 Extended chain initial geometry.
291 Geometry of the virtual chain.
292 Res d Theta Gamma Dsc Alpha Beta
293 D 1 0.000 0.000 0.000 0.000 0.000 0.000
294 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
295 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
296 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
297 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
298 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
299 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
300 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
301 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
302 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
303 GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000
304 GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000
305 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
306 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
307 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
308 GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000
309 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
310 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
311 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
312 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
313 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
314 D 22 3.800 90.000 180.000 0.000 0.000 0.000
317 ********************************************************************************
318 Processor 0: end reading molecular data.
319 ********************************************************************************
322 Replica exchange molecular dynamics (REMD) calculation.
324 ********************************************************************************
328 MREMD 16 time before 1.562500000000000E-002
330 i2rep 1 2 3 4 5 6 7 8 9 10
332 i2set 1 1 1 1 1 1 1 1 1 1
334 i,j,il,il1,i_index(i,j,il,il1)
368 REMD Temperature: 250.00000
369 ====================MD calculation start====================
370 Initial velocities randomly generated
372 0 0.12886 0.05495 0.00594 0.00000 0.00000 0.00000
373 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
374 2 -0.15678 -0.01140 -0.13996 -0.01907 -0.05287 -0.09020
375 3 0.13945 0.00982 0.14258 -0.00794 -0.01506 0.13649
376 4 0.08867 0.20048 -0.00070 -0.12014 0.00095 -0.12042
377 5 -0.26468 -0.26163 -0.04016 -0.18982 -0.08866 0.05577
378 6 0.02379 -0.08578 0.00111 0.01956 0.02164 0.06186
379 7 0.12819 0.09785 0.10098 0.02754 0.11147 0.13591
380 8 -0.14509 0.04829 -0.04514 -0.08097 -0.05546 0.05046
381 9 0.00076 -0.06136 -0.11724 0.10533 -0.04728 -0.13041
382 10 0.26677 -0.07152 0.11926 0.06679 0.00076 0.10353
383 11 -0.37573 0.13788 -0.01625 0.00000 0.00000 0.00000
384 12 0.25693 -0.01210 0.07525 0.00000 0.00000 0.00000
385 13 -0.30693 0.08532 -0.09866 -0.02731 0.02783 -0.12092
386 14 0.37412 0.00837 -0.02785 0.22008 -0.17506 -0.02567
387 15 -0.12997 -0.03897 0.10342 -0.05840 -0.13283 -0.09576
388 16 -0.10187 -0.01487 0.01414 0.00000 0.00000 0.00000
389 17 0.07953 -0.04324 0.04216 0.02274 -0.12698 -0.03734
390 18 -0.15697 -0.13183 -0.12179 0.12163 -0.01552 -0.05818
391 19 0.12232 0.08896 -0.00534 0.01069 0.09294 -0.02183
392 20 -0.07573 -0.15222 0.15039 0.06752 -0.08884 -0.20281
393 21 0.00000 0.00000 0.00000 0.05227 0.09999 -0.05798
394 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
395 Calling the zero-angular momentum subroutine
396 vcm right after adjustment:
397 -1.398625787343875E-017 -2.031580523222126E-017 -5.717010517610002E-018
400 alpha-carbon coordinates centroid coordinates
402 D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
403 ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044
404 LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795
405 TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147
406 ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530
407 GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291
408 TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994
409 LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795
410 LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786
411 ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078
412 GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000
413 GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000
414 PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456
415 SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587
416 SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587
417 GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000
418 ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767
419 PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456
420 PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456
421 PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456
422 SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587
423 D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000
425 Geometry of the virtual chain.
426 Res d Theta Gamma Dsc Alpha Beta
427 D 1 0.000 0.000 0.000 0.000 0.000 0.000
428 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
429 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
430 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
431 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
432 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
433 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
434 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
435 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
436 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
437 GLY 11 3.800 90.000 180.000 0.000 180.000 180.000
438 GLY 12 3.800 90.000 180.000 0.000 180.000 180.000
439 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
440 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
441 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
442 GLY 16 3.800 90.000 180.000 0.000 180.000 180.000
443 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
444 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
445 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
446 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
447 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
448 D 22 3.800 90.000 180.000 0.000 180.000 180.000
449 Potential energy and its components
451 Virtual-chain energies:
453 EVDW= -1.947821E+01 WEIGHT= 1.352790D+00 (SC-SC)
454 EVDW2= 2.387106E+01 WEIGHT= 1.593040D+00 (SC-p)
455 EES= -7.520330E+00 WEIGHT= 8.010569D-01 (p-p)
456 EVDWPP= -2.624923E+01 WEIGHT= 1.137100D-01 (p-p VDW)
457 ESTR= 8.665144E-27 WEIGHT= 1.000000D+00 (stretching)
458 EBE= 1.082023E+00 WEIGHT= 1.138730D+00 (bending)
459 ESC= 9.168846E+01 WEIGHT= 1.625800D-01 (SC local)
460 ETORS= 2.664535E-15 WEIGHT= 2.223965D+00 (torsional)
461 ETORSD= -2.547586E+00 WEIGHT= 1.930120D+00 (double torsional)
462 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
463 ECORR4= -4.501075E+00 WEIGHT= 5.672548D-01 (multi-body)
464 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
465 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
466 EELLO= 2.197932E+01 WEIGHT= 1.970561D-01 (electrostatic-local)
467 ETURN3= -1.258124E+00 WEIGHT= 2.073316D+00 (turns, 3rd order)
468 ETURN4= 9.498513E+00 WEIGHT= 8.760064D-01 (turns, 4th order)
469 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
470 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
471 EDIHC= 0.000000E+00 (dihedral angle constraints)
472 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
473 UCONST= 0.000000E+00 (Constraint energy)
474 ETOT= 2.138049E+01 (total)
477 Kinetic energy 2.17187E+01
478 potential energy 2.13805E+01
479 total energy 4.30992E+01
481 maximum acceleration 9.38160E-01
483 Setup time 2.343750000000000E-002
484 REMD synchro at 100000
485 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
487 REMD gather times= 35.6445312500000 0.000000000000000E+000
488 REMD writing rst time= 3.906250000000000E-003
489 REMD writing traj time= 0.000000000000000E+000
490 REMD exchange temp,ene
491 1 250.00000 -47.72112
492 -45.28467 36.49890 -55.69137 -38.10953 0.00000 0.00000
493 -0.39474 11.47348 -4.11253 0.00000 -27.63380 66.59361
494 6.20586 -0.96646 0.00000 -34.34480 14.12708 0.00000
495 0.00000 0.00000 0.00000 0.00000 0.00000
496 2 260.00000 -51.21402
497 -41.92903 43.27258 -75.17740 -53.97091 0.00000 0.00000
498 -4.96593 13.30304 -2.14006 0.00000 -35.61128 75.49043
499 8.00258 0.52171 0.00000 -29.73406 14.16146 0.00000
500 0.00000 0.00000 0.00000 0.00000 0.00000
501 3 270.00000 -39.06015
502 -44.03371 39.50961 -73.72884 -51.25994 0.00000 0.00000
503 5.17982 14.13072 -3.95916 0.00000 -30.47553 65.22951
504 8.19769 0.01388 0.00000 -16.99110 24.08166 0.00000
505 0.00000 0.00000 0.00000 0.00000 0.00000
506 4 280.00000 -47.29872
507 -44.18968 39.02600 -67.82983 -49.98829 0.00000 0.00000
508 0.66424 14.30977 -5.01908 0.00000 -28.93974 68.82341
509 7.74557 -0.80729 0.00000 -30.21227 13.21175 0.00000
510 0.00000 0.00000 0.00000 0.00000 0.00000
511 5 290.00000 -46.58529
512 -43.03197 39.90474 -73.86583 -52.46260 0.00000 0.00000
513 -3.15353 15.21754 -7.59320 0.00000 -31.52301 64.07322
514 5.10205 1.45082 0.00000 -23.90761 20.63711 0.00000
515 0.00000 0.00000 0.00000 0.00000 0.00000
516 6 300.00000 -44.28424
517 -42.66558 42.55606 -80.29526 -58.94761 0.00000 0.00000
518 -3.54503 17.31949 -2.25355 0.00000 -33.34445 82.34579
519 7.66096 -0.84157 0.00000 -30.24980 15.32784 0.00000
520 0.00000 0.00000 0.00000 0.00000 0.00000
521 7 310.00000 -47.79395
522 -43.26278 40.02820 -73.79692 -52.60533 0.00000 0.00000
523 -4.05692 14.97057 -1.36656 0.00000 -34.25422 77.30936
524 7.79054 1.79154 0.00000 -30.08318 9.00636 0.00000
525 0.00000 0.00000 0.00000 0.00000 0.00000
526 8 320.00000 -31.29257
527 -35.77407 33.79856 -57.21373 -39.04777 0.00000 0.00000
528 -0.53189 10.28261 -3.87058 0.00000 -34.29071 81.06284
529 6.39669 2.44805 0.00000 -34.35783 17.53061 0.00000
530 0.00000 0.00000 0.00000 0.00000 0.00000
531 9 330.00000 -31.56096
532 -42.67189 27.04914 -38.27185 -23.94040 0.00000 0.00000
533 6.55607 7.53480 1.82857 0.00000 -27.86359 102.37634
534 3.38610 -1.35624 0.00000 -28.40438 17.87778 0.00000
535 0.00000 0.00000 0.00000 0.00000 0.00000
536 10 340.00000 -16.44986
537 -39.00627 27.30433 -43.39420 -29.53701 0.00000 0.00000
538 0.09902 11.02282 -3.15416 0.00000 -31.16194 71.13221
539 4.29584 0.53845 0.00000 -32.08956 35.85824 0.00000
540 0.00000 0.00000 0.00000 0.00000 0.00000
541 11 350.00000 -21.49026
542 -36.25163 23.06622 -37.42469 -25.75027 0.00000 0.00000
543 -1.18142 9.83188 -0.15634 0.00000 -26.45039 72.25645
544 5.05833 0.99601 0.00000 -29.26346 20.97726 0.00000
545 0.00000 0.00000 0.00000 0.00000 0.00000
546 12 360.00000 -23.59922
547 -31.49580 24.08799 -35.88102 -22.69463 0.00000 0.00000
548 6.06181 8.92983 2.53620 0.00000 -28.20599 78.59084
549 3.69922 -0.06874 0.00000 -21.74070 11.64028 0.00000
550 0.00000 0.00000 0.00000 0.00000 0.00000
551 13 370.00000 -19.95582
552 -31.20616 18.81099 -23.11645 -15.47964 0.00000 0.00000
553 -0.41301 5.06699 -2.16739 0.00000 -31.63237 69.02417
554 8.56737 0.22580 0.00000 -26.01202 18.07756 0.00000
555 0.00000 0.00000 0.00000 0.00000 0.00000
556 14 380.00000 -5.02147
557 -27.23107 16.96553 -18.39200 -9.65125 0.00000 0.00000
558 3.42972 5.78812 3.06388 0.00000 -21.15766 84.65644
559 4.45262 -2.75294 0.00000 -23.90508 18.50996 0.00000
560 0.00000 0.00000 0.00000 0.00000 0.00000
561 15 390.00000 -13.32334
562 -28.91120 13.54622 -9.60239 -6.50429 0.00000 0.00000
563 8.60496 4.10844 5.01705 0.00000 -20.72392 106.28163
564 1.41880 -1.67317 0.00000 -18.89898 12.01652 0.00000
565 0.00000 0.00000 0.00000 0.00000 0.00000
566 16 400.00000 -22.57457
567 -32.22012 19.11866 -19.61685 -14.33612 0.00000 0.00000
568 13.63742 5.34706 4.84508 0.00000 -21.58873 64.48186
569 1.77180 -1.12441 0.00000 -27.24399 11.71417 0.00000
570 0.00000 0.00000 0.00000 0.00000 0.00000
571 Enter exchnge, remd_m 1 nodes 16
590 ACC 1 250.00000 1.00000 1
591 ACC 2 260.00000 1.00000 1
592 ACC 3 270.00000 1.00000 1
593 ACC 4 280.00000 1.00000 1
594 ACC 5 290.00000 1.00000 1
595 ACC 6 300.00000 1.00000 1
596 ACC 7 310.00000 1.00000 1
597 ACC 8 320.00000 0.00000 1
598 ACC 9 330.00000 0.00000 1
599 ACC 10 340.00000 1.00000 1
600 ACC 11 350.00000 1.00000 1
601 ACC 12 360.00000 1.00000 1
602 ACC 13 370.00000 0.00000 1
603 ACC 14 380.00000 1.00000 1
604 ACC 15 390.00000 1.00000 1
605 REMD scatter time= 0.000000000000000E+000
606 REMD exchange time= 3.906250000000000E-003
607 REMD synchro at 200000
608 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
610 REMD gather times= 72.9882812500000 0.000000000000000E+000
611 REMD writing rst time= 3.906250000000000E-003
612 REMD writing traj time= 3.906250000000000E-003
613 REMD exchange temp,ene
614 1 320.00000 -36.09026
615 -35.57380 30.12143 -58.02354 -40.96965 0.00000 0.00000
616 -0.18858 14.34337 -3.13612 0.00000 -31.57124 52.45834
617 7.44949 0.26982 0.00000 -24.92748 14.47054 0.00000
618 0.00000 0.00000 0.00000 0.00000 0.00000
619 2 250.00000 -70.88157
620 -48.37331 56.69413 -105.72916 -80.68222 0.00000 0.00000
621 -5.11453 17.75485 -1.78070 0.00000 -32.56096 55.83646
622 8.60584 0.07982 0.00000 -24.14402 11.91265 0.00000
623 0.00000 0.00000 0.00000 0.00000 0.00000
624 3 260.00000 -55.11716
625 -42.34618 49.67494 -97.60782 -72.00674 0.00000 0.00000
626 0.33982 18.69638 -3.55492 0.00000 -32.23302 64.03553
627 8.82407 0.74522 0.00000 -13.00850 11.28532 0.00000
628 0.00000 0.00000 0.00000 0.00000 0.00000
629 4 270.00000 -64.25461
630 -45.50387 49.09878 -95.70267 -68.70334 0.00000 0.00000
631 -4.16316 18.81725 -3.03839 0.00000 -35.10980 71.33619
632 8.05653 -0.99205 0.00000 -18.10727 9.89360 0.00000
633 0.00000 0.00000 0.00000 0.00000 0.00000
634 5 280.00000 -52.82239
635 -41.39844 47.27315 -91.47558 -64.58239 0.00000 0.00000
636 -6.47974 17.21561 -7.90235 0.00000 -31.18298 66.78096
637 5.87662 1.66316 0.00000 -15.87925 14.54892 0.00000
638 0.00000 0.00000 0.00000 0.00000 0.00000
639 6 290.00000 -41.98239
640 -43.12143 31.03464 -52.27353 -34.34925 0.00000 0.00000
641 2.38617 12.52422 -0.46823 0.00000 -30.62821 76.53731
642 5.75685 -0.67517 0.00000 -34.44475 14.49469 0.00000
643 0.00000 0.00000 0.00000 0.00000 0.00000
644 7 300.00000 -46.31214
645 -42.21357 33.71481 -59.99837 -41.92200 0.00000 0.00000
646 1.41786 12.81988 -2.38025 0.00000 -31.27397 60.92427
647 7.26448 0.72467 0.00000 -29.07343 11.15042 0.00000
648 0.00000 0.00000 0.00000 0.00000 0.00000
649 8 310.00000 -44.79801
650 -42.15726 30.18170 -46.62046 -31.01245 0.00000 0.00000
651 4.74952 9.98911 -0.78774 0.00000 -32.51366 58.85390
652 5.59490 -0.37061 0.00000 -33.69672 13.80485 0.00000
653 0.00000 0.00000 0.00000 0.00000 0.00000
654 9 330.00000 -34.70939
655 -40.51613 27.19232 -37.74725 -25.84051 0.00000 0.00000
656 9.47325 9.03988 2.43770 0.00000 -33.28557 91.79806
657 4.57764 -0.90151 0.00000 -33.82775 14.62540 0.00000
658 0.00000 0.00000 0.00000 0.00000 0.00000
659 10 370.00000 -26.30625
660 -41.70080 20.48121 -16.90059 -11.74205 0.00000 0.00000
661 5.26049 3.83644 6.15542 0.00000 -23.91046 71.55014
662 2.81148 -0.50637 0.00000 -30.00677 17.94379 0.00000
663 0.00000 0.00000 0.00000 0.00000 0.00000
664 11 340.00000 -40.78031
665 -43.15077 28.26059 -35.90101 -24.14173 0.00000 0.00000
666 4.36359 5.23604 1.66117 0.00000 -31.34424 68.48367
667 8.82840 0.44039 0.00000 -37.66141 7.29591 0.00000
668 0.00000 0.00000 0.00000 0.00000 0.00000
669 12 350.00000 -17.94916
670 -33.95115 24.92936 -31.57584 -22.58865 0.00000 0.00000
671 -1.23087 7.84184 -1.74040 0.00000 -26.82314 94.32330
672 3.76986 1.26558 0.00000 -32.61345 16.31654 0.00000
673 0.00000 0.00000 0.00000 0.00000 0.00000
674 13 360.00000 -14.21735
675 -31.17071 17.86679 -17.60386 -10.27389 0.00000 0.00000
676 0.11432 4.22986 1.40886 0.00000 -26.96916 94.10584
677 4.20149 -0.87487 0.00000 -23.95475 19.20924 0.00000
678 0.00000 0.00000 0.00000 0.00000 0.00000
679 14 400.00000 -6.08416
680 -28.48365 13.68646 -11.75754 -6.35851 0.00000 0.00000
681 4.87744 5.94721 2.89178 0.00000 -22.15588 86.98359
682 4.54728 -0.80155 0.00000 -20.65987 18.00369 0.00000
683 0.00000 0.00000 0.00000 0.00000 0.00000
685 -21.03927 13.40438 -6.26758 -3.64605 0.00000 0.00000
686 4.94083 4.41851 4.32079 0.00000 -25.04874 94.96405
687 2.20402 -0.70703 0.00000 -17.56263 21.18941 0.00000
688 0.00000 0.00000 0.00000 0.00000 0.00000
689 16 390.00000 -13.74244
690 -39.83443 25.17892 -31.76761 -20.57477 0.00000 0.00000
691 2.84606 5.83074 3.66552 0.00000 -20.84524 86.92463
692 2.46470 2.18616 0.00000 -33.63010 22.39828 0.00000
693 0.00000 0.00000 0.00000 0.00000 0.00000
694 Enter exchnge, remd_m 1 nodes 16
713 ACC 1 250.00000 0.50000 2
714 ACC 2 260.00000 1.00000 2
715 ACC 3 270.00000 1.00000 2
716 ACC 4 280.00000 0.50000 2
717 ACC 5 290.00000 1.00000 2
718 ACC 6 300.00000 1.00000 2
719 ACC 7 310.00000 1.00000 2
720 ACC 8 320.00000 0.00000 2
721 ACC 9 330.00000 0.50000 2
722 ACC 10 340.00000 0.50000 2
723 ACC 11 350.00000 1.00000 2
724 ACC 12 360.00000 1.00000 2
725 ACC 13 370.00000 0.00000 2
726 ACC 14 380.00000 1.00000 2
727 ACC 15 390.00000 1.00000 2
728 REMD scatter time= 0.000000000000000E+000
729 REMD exchange time= 7.812500000000000E-003
730 REMD synchro at 300000
731 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
733 REMD gather times= 111.316406250000 0.000000000000000E+000
734 REMD writing rst time= 3.906250000000000E-003
735 REMD writing traj time= 3.906250000000000E-003
736 REMD exchange temp,ene
737 1 310.00000 -39.24211
738 -39.43016 27.98494 -47.40913 -31.59799 0.00000 0.00000
739 -3.19939 11.69099 -6.18331 0.00000 -32.86392 85.25792
740 4.76914 2.84134 0.00000 -33.15652 14.59360 0.00000
741 0.00000 0.00000 0.00000 0.00000 0.00000
742 2 250.00000 -65.59230
743 -41.86304 53.26537 -106.31719 -79.30779 0.00000 0.00000
744 -7.90163 19.17148 -4.30680 0.00000 -32.00657 74.27941
745 8.41001 0.60678 0.00000 -14.64087 8.08146 0.00000
746 0.00000 0.00000 0.00000 0.00000 0.00000
747 3 280.00000 -49.69058
748 -41.42689 45.20250 -94.38876 -70.60143 0.00000 0.00000
749 -2.78132 18.68136 0.14037 0.00000 -32.18680 63.00085
750 9.20751 -2.71424 0.00000 15.86188 15.46655 0.00000
751 0.00000 0.00000 0.00000 0.00000 0.00000
752 4 260.00000 -59.66430
753 -44.20330 57.19185 -121.30786 -90.40673 0.00000 0.00000
754 -5.45616 19.89415 -1.04643 0.00000 -28.18714 72.16162
755 9.03949 -0.45385 0.00000 18.13918 14.70931 0.00000
756 0.00000 0.00000 0.00000 0.00000 0.00000
757 5 270.00000 -47.63871
758 -40.70139 41.06028 -77.61710 -54.53754 0.00000 0.00000
759 -4.42236 16.66473 -5.33257 0.00000 -33.01997 83.97260
760 5.99339 1.32656 0.00000 -25.68744 14.34899 0.00000
761 0.00000 0.00000 0.00000 0.00000 0.00000
762 6 320.00000 -26.41888
763 -29.83890 25.49355 -40.27917 -25.61923 0.00000 0.00000
764 -0.71990 8.65763 -3.54314 0.00000 -30.64698 54.90424
765 3.86954 3.25548 0.00000 -30.24653 16.64158 0.00000
766 0.00000 0.00000 0.00000 0.00000 0.00000
767 7 290.00000 -45.77582
768 -42.78902 35.18351 -67.87050 -48.09066 0.00000 0.00000
769 0.89375 14.05019 -2.34454 0.00000 -30.54458 84.57223
770 8.53939 -1.59769 0.00000 -11.07288 12.03606 0.00000
771 0.00000 0.00000 0.00000 0.00000 0.00000
772 8 300.00000 -46.47145
773 -41.57072 31.33748 -49.52933 -33.47829 0.00000 0.00000
774 -1.66029 11.39151 -0.73576 0.00000 -28.73175 61.09639
775 3.82580 -0.02112 0.00000 -24.49838 9.17040 0.00000
776 0.00000 0.00000 0.00000 0.00000 0.00000
777 9 340.00000 -18.74294
778 -34.62648 22.98095 -33.01375 -21.77907 0.00000 0.00000
779 8.50544 9.59388 5.60049 0.00000 -30.02606 128.34261
780 3.63645 -1.80783 0.00000 -29.84613 15.20624 0.00000
781 0.00000 0.00000 0.00000 0.00000 0.00000
782 10 360.00000 -7.40614
783 -37.04607 19.73609 -18.28432 -12.24547 0.00000 0.00000
784 10.34254 5.72812 6.02645 0.00000 -21.78500 83.60590
785 3.84138 -4.34078 0.00000 -28.06237 27.85848 0.00000
786 0.00000 0.00000 0.00000 0.00000 0.00000
787 11 330.00000 -13.24481
788 -37.97116 24.53873 -30.73381 -19.69913 0.00000 0.00000
789 4.90462 5.92363 0.11855 0.00000 -26.48587 145.70203
790 4.56305 0.35277 0.00000 -33.79883 18.31325 0.00000
791 0.00000 0.00000 0.00000 0.00000 0.00000
792 12 370.00000 -12.27971
793 -33.24525 22.32395 -26.41466 -16.97034 0.00000 0.00000
794 6.01354 3.42487 2.44538 0.00000 -26.86842 130.89486
795 3.43825 1.08228 0.00000 -29.17340 17.39505 0.00000
796 0.00000 0.00000 0.00000 0.00000 0.00000
797 13 350.00000 -27.39640
798 -36.12901 23.97917 -35.15390 -23.26830 0.00000 0.00000
799 4.67851 8.94961 0.75389 0.00000 -26.57944 69.86682
800 4.57740 -1.03546 0.00000 -29.04757 15.16725 0.00000
801 0.00000 0.00000 0.00000 0.00000 0.00000
802 14 390.00000 -15.51313
803 -33.06794 16.98711 -17.46081 -11.04691 0.00000 0.00000
804 5.39802 3.99045 4.05883 0.00000 -20.40801 62.04349
805 3.52281 -1.61725 0.00000 -24.10480 20.30483 0.00000
806 0.00000 0.00000 0.00000 0.00000 0.00000
807 15 400.00000 -13.49620
808 -27.64723 10.88102 -7.84761 -4.48975 0.00000 0.00000
809 7.37756 3.07752 4.02718 0.00000 -22.00708 83.67112
810 2.44194 -1.01385 0.00000 -16.00688 17.12660 0.00000
811 0.00000 0.00000 0.00000 0.00000 0.00000
813 -28.16321 17.88617 -18.90892 -10.91707 0.00000 0.00000
814 -0.40039 5.75101 2.91668 0.00000 -25.98969 85.83876
815 4.30650 0.94845 0.00000 -26.23261 29.93059 0.00000
816 0.00000 0.00000 0.00000 0.00000 0.00000
817 Enter exchnge, remd_m 1 nodes 16
836 ACC 1 250.00000 0.66667 3
837 ACC 2 260.00000 0.66667 3
838 ACC 3 270.00000 1.00000 3
839 ACC 4 280.00000 0.66667 3
840 ACC 5 290.00000 1.00000 3
841 ACC 6 300.00000 0.66667 3
842 ACC 7 310.00000 1.00000 3
843 ACC 8 320.00000 0.00000 3
844 ACC 9 330.00000 0.66667 3
845 ACC 10 340.00000 0.66667 3
846 ACC 11 350.00000 1.00000 3
847 ACC 12 360.00000 1.00000 3
848 ACC 13 370.00000 0.00000 3
849 ACC 14 380.00000 1.00000 3
850 ACC 15 390.00000 1.00000 3
851 REMD scatter time= 0.000000000000000E+000
852 REMD exchange time= 7.812500000000000E-003
853 REMD synchro at 400000
854 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
856 REMD gather times= 148.046875000000 0.000000000000000E+000
857 REMD writing rst time= 3.906250000000000E-003
858 REMD writing traj time= 0.000000000000000E+000
859 REMD exchange temp,ene
860 1 320.00000 -33.32207
861 -43.78033 36.24307 -61.80857 -45.04384 0.00000 0.00000
862 1.29290 14.40348 -0.70201 0.00000 -26.58513 70.66385
863 6.24324 -0.53137 0.00000 -30.35816 16.40366 0.00000
864 0.00000 0.00000 0.00000 0.00000 0.00000
865 2 260.00000 -60.28110
866 -48.81073 48.09340 -93.55294 -69.83329 0.00000 0.00000
867 -0.93210 17.59150 -5.01886 0.00000 -30.22021 89.09698
868 8.75113 0.05498 0.00000 -14.40434 11.93969 0.00000
869 0.00000 0.00000 0.00000 0.00000 0.00000
870 3 270.00000 -53.12899
871 -39.15087 49.10421 -105.82645 -77.04005 0.00000 0.00000
872 0.20078 19.61625 -3.59812 0.00000 -29.24808 46.52780
873 12.02585 -1.82099 0.00000 6.26081 10.20899 0.00000
874 0.00000 0.00000 0.00000 0.00000 0.00000
875 4 250.00000 -67.82835
876 -41.78486 58.67123 -122.67452 -89.00559 0.00000 0.00000
877 -5.37302 17.88663 -6.43421 0.00000 -28.86118 52.11190
878 9.34784 1.40227 0.00000 8.84744 13.49170 0.00000
879 0.00000 0.00000 0.00000 0.00000 0.00000
880 5 300.00000 -40.82416
881 -44.32184 33.19045 -44.85445 -28.27598 0.00000 0.00000
882 4.69344 9.85075 -3.88664 0.00000 -27.50034 78.05985
883 4.42273 0.32579 0.00000 -32.33312 8.68015 0.00000
884 0.00000 0.00000 0.00000 0.00000 0.00000
885 6 310.00000 -37.22735
886 -39.73529 27.91504 -41.05399 -26.90996 0.00000 0.00000
887 -0.01510 8.39663 -2.33934 0.00000 -30.68314 93.37603
888 4.17346 0.20052 0.00000 -27.38247 13.91891 0.00000
889 0.00000 0.00000 0.00000 0.00000 0.00000
890 7 280.00000 -52.03459
891 -41.97902 34.06070 -61.09087 -44.33822 0.00000 0.00000
892 2.32346 12.42302 -1.62584 0.00000 -29.43502 50.05359
893 6.72925 -1.32153 0.00000 -19.63644 11.63958 0.00000
894 0.00000 0.00000 0.00000 0.00000 0.00000
895 8 290.00000 -43.01978
896 -41.93767 35.46829 -65.62386 -48.08425 0.00000 0.00000
897 1.44521 14.00541 -3.46566 0.00000 -27.89956 67.09850
898 7.48444 -0.19662 0.00000 -26.72069 13.76994 0.00000
899 0.00000 0.00000 0.00000 0.00000 0.00000
900 9 330.00000 -37.22007
901 -46.92153 24.35775 -29.63468 -18.72919 0.00000 0.00000
902 1.92841 6.59071 2.88784 0.00000 -28.62588 64.58733
903 4.58777 -0.35093 0.00000 -30.04103 19.73482 0.00000
904 0.00000 0.00000 0.00000 0.00000 0.00000
905 10 350.00000 -17.21010
906 -32.85186 17.25994 -20.35113 -12.41558 0.00000 0.00000
907 4.86122 6.44065 3.02021 0.00000 -28.66755 81.07511
908 2.36898 0.69600 0.00000 -25.41113 23.13030 0.00000
909 0.00000 0.00000 0.00000 0.00000 0.00000
910 11 370.00000 -16.29611
911 -37.98408 24.92962 -37.10986 -22.12604 0.00000 0.00000
912 5.55178 9.39783 2.64289 0.00000 -26.02877 59.45596
913 6.49546 -0.59710 0.00000 -22.44724 22.82502 0.00000
914 0.00000 0.00000 0.00000 0.00000 0.00000
915 12 360.00000 -8.34890
916 -28.24829 19.16684 -22.88570 -14.51931 0.00000 0.00000
917 6.45801 5.84816 2.23918 0.00000 -26.84159 112.21634
918 4.95674 0.29825 0.00000 -25.24437 14.70455 0.00000
919 0.00000 0.00000 0.00000 0.00000 0.00000
920 13 340.00000 -20.74267
921 -36.02456 25.02826 -36.09360 -23.94926 0.00000 0.00000
922 -0.67315 7.64965 -1.06001 0.00000 -33.40257 94.11565
923 7.75705 0.16025 0.00000 -29.38466 21.09135 0.00000
924 0.00000 0.00000 0.00000 0.00000 0.00000
925 14 380.00000 -13.35805
926 -30.83822 25.40645 -37.60224 -24.23862 0.00000 0.00000
927 1.94550 9.30819 1.26901 0.00000 -21.98505 76.86640
928 4.64099 -1.77883 0.00000 -32.91453 15.19330 0.00000
929 0.00000 0.00000 0.00000 0.00000 0.00000
930 15 390.00000 -10.57066
931 -30.78995 21.11210 -26.22946 -14.99758 0.00000 0.00000
932 3.54625 8.26257 3.60538 0.00000 -24.94586 104.10098
933 3.41418 0.34044 0.00000 -28.13352 14.20081 0.00000
934 0.00000 0.00000 0.00000 0.00000 0.00000
936 -24.88181 13.51934 -9.02630 -4.36188 0.00000 0.00000
937 13.53701 4.50214 3.13020 0.00000 -19.96293 108.47750
938 2.51575 -1.08898 0.00000 -16.44025 19.81379 0.00000
939 0.00000 0.00000 0.00000 0.00000 0.00000
940 Enter exchnge, remd_m 1 nodes 16
959 ACC 1 250.00000 0.50000 4
960 ACC 2 260.00000 0.75000 4
961 ACC 3 270.00000 0.75000 4
962 ACC 4 280.00000 0.75000 4
963 ACC 5 290.00000 0.75000 4
964 ACC 6 300.00000 0.75000 4
965 ACC 7 310.00000 1.00000 4
966 ACC 8 320.00000 0.00000 4
967 ACC 9 330.00000 0.75000 4
968 ACC 10 340.00000 0.50000 4
969 ACC 11 350.00000 1.00000 4
970 ACC 12 360.00000 1.00000 4
971 ACC 13 370.00000 0.25000 4
972 ACC 14 380.00000 1.00000 4
973 ACC 15 390.00000 1.00000 4
974 REMD scatter time= 0.000000000000000E+000
975 REMD exchange time= 3.906250000000000E-003
976 REMD synchro at 500000
977 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
979 REMD gather times= 184.902343750000 0.000000000000000E+000
980 REMD writing rst time= 3.906250000000000E-003
981 REMD writing traj time= 3.906250000000000E-003
982 REMD exchange temp,ene
983 1 310.00000 -22.95287
984 -37.84036 31.11192 -56.04894 -40.93099 0.00000 0.00000
985 4.43499 14.22469 0.30094 0.00000 -32.32954 66.71617
986 9.42706 -1.77200 0.00000 -34.12508 24.66176 0.00000
987 0.00000 0.00000 0.00000 0.00000 0.00000
988 2 270.00000 -60.40464
989 -40.45816 49.92260 -106.34886 -78.79906 0.00000 0.00000
990 -7.29181 19.52764 -2.12792 0.00000 -33.85381 73.50910
991 9.34126 -0.05628 0.00000 2.52665 8.90691 0.00000
992 0.00000 0.00000 0.00000 0.00000 0.00000
993 3 260.00000 -49.59287
994 -43.62665 53.78242 -111.96135 -83.56831 0.00000 0.00000
995 -0.28055 20.63014 -3.95672 0.00000 -27.58141 60.46984
996 9.07713 -1.66288 0.00000 23.38277 21.17032 0.00000
997 0.00000 0.00000 0.00000 0.00000 0.00000
998 4 250.00000 -59.91067
999 -43.59519 63.92255 -134.40879 -98.46938 0.00000 0.00000
1000 -7.29141 19.55003 -8.77481 0.00000 -19.52444 73.89718
1001 8.36062 1.05986 0.00000 41.31443 14.23143 0.00000
1002 0.00000 0.00000 0.00000 0.00000 0.00000
1003 5 320.00000 -26.92779
1004 -34.99024 33.78621 -57.85594 -37.60531 0.00000 0.00000
1005 -5.09147 12.12786 -3.55265 0.00000 -30.24517 94.52995
1006 5.44977 0.92001 0.00000 -25.25128 14.55689 0.00000
1007 0.00000 0.00000 0.00000 0.00000 0.00000
1008 6 300.00000 -40.46581
1009 -43.32357 42.74727 -80.55608 -60.72142 0.00000 0.00000
1010 0.95775 17.17315 -2.01612 0.00000 -33.87851 85.10705
1011 8.70482 0.07530 0.00000 -20.49048 15.58294 0.00000
1012 0.00000 0.00000 0.00000 0.00000 0.00000
1013 7 290.00000 -45.64814
1014 -42.93956 32.58962 -55.72545 -36.67552 0.00000 0.00000
1015 4.02899 11.42389 -2.67572 0.00000 -33.76195 64.04015
1016 6.12643 2.43149 0.00000 -27.47976 13.87960 0.00000
1017 0.00000 0.00000 0.00000 0.00000 0.00000
1018 8 280.00000 -48.94857
1019 -44.67611 47.97446 -91.67703 -66.74920 0.00000 0.00000
1020 -2.88460 18.71016 -4.41357 0.00000 -33.65829 93.46131
1021 7.63654 -0.14951 0.00000 -8.17336 13.99605 0.00000
1022 0.00000 0.00000 0.00000 0.00000 0.00000
1023 9 340.00000 -24.20072
1024 -42.34942 27.61121 -41.44962 -29.73056 0.00000 0.00000
1025 2.43399 9.90477 1.73588 0.00000 -29.15541 90.04918
1026 6.54119 -0.34608 0.00000 -30.25547 21.27056 0.00000
1027 0.00000 0.00000 0.00000 0.00000 0.00000
1028 10 400.00000 -5.00110
1029 -21.46598 11.26011 -5.49735 -2.73819 0.00000 0.00000
1030 10.20192 2.50576 5.74364 0.00000 -21.25952 97.99785
1031 -0.18277 -1.57884 0.00000 -15.08576 16.19095 0.00000
1032 0.00000 0.00000 0.00000 0.00000 0.00000
1033 11 360.00000 -19.76051
1034 -30.74974 17.25420 -19.51401 -12.35869 0.00000 0.00000
1035 1.15473 4.60011 3.63612 0.00000 -24.74180 86.07590
1036 5.13682 -1.12147 0.00000 -26.33678 12.00541 0.00000
1037 0.00000 0.00000 0.00000 0.00000 0.00000
1038 12 350.00000 -23.53171
1039 -36.84224 25.97535 -36.22958 -22.84578 0.00000 0.00000
1040 1.87174 8.74918 0.25154 0.00000 -26.92866 69.93576
1041 3.74620 -0.62302 0.00000 -32.84098 20.01648 0.00000
1042 0.00000 0.00000 0.00000 0.00000 0.00000
1043 13 330.00000 -19.08322
1044 -34.63109 22.02880 -25.94498 -15.81873 0.00000 0.00000
1045 4.34688 6.05709 1.64904 0.00000 -23.62877 60.44533
1046 5.11610 -2.55393 0.00000 -31.98614 19.82215 0.00000
1047 0.00000 0.00000 0.00000 0.00000 0.00000
1048 14 370.00000 -22.48789
1049 -36.82832 21.03139 -21.20493 -12.84048 0.00000 0.00000
1050 1.62628 5.65011 3.39300 0.00000 -27.85725 69.75333
1051 3.24569 -0.84488 0.00000 -28.93421 20.82531 0.00000
1052 0.00000 0.00000 0.00000 0.00000 0.00000
1053 15 380.00000 -13.07844
1054 -33.35002 21.76398 -28.79411 -17.82894 0.00000 0.00000
1055 5.62967 7.15664 2.79481 0.00000 -23.15512 69.81190
1056 4.13867 -1.06239 0.00000 -23.79723 20.91093 0.00000
1057 0.00000 0.00000 0.00000 0.00000 0.00000
1058 16 390.00000 5.04340
1059 -21.53189 14.65297 -10.94897 -6.26161 0.00000 0.00000
1060 12.64140 4.48583 4.17256 0.00000 -15.11365 67.69753
1061 2.59445 -2.35670 0.00000 -21.26950 17.75922 0.00000
1062 0.00000 0.00000 0.00000 0.00000 0.00000
1063 Enter exchnge, remd_m 1 nodes 16
1082 ACC 1 250.00000 0.40000 5
1083 ACC 2 260.00000 0.80000 5
1084 ACC 3 270.00000 0.60000 5
1085 ACC 4 280.00000 0.60000 5
1086 ACC 5 290.00000 0.80000 5
1087 ACC 6 300.00000 0.60000 5
1088 ACC 7 310.00000 1.00000 5
1089 ACC 8 320.00000 0.00000 5
1090 ACC 9 330.00000 0.80000 5
1091 ACC 10 340.00000 0.60000 5
1092 ACC 11 350.00000 1.00000 5
1093 ACC 12 360.00000 1.00000 5
1094 ACC 13 370.00000 0.40000 5
1095 ACC 14 380.00000 1.00000 5
1096 ACC 15 390.00000 0.80000 5
1097 REMD scatter time= 0.000000000000000E+000
1098 REMD exchange time= 7.812500000000000E-003
1099 REMD synchro at 600000
1100 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1102 REMD gather times= 223.453125000000 0.000000000000000E+000
1103 REMD writing rst time= 3.906250000000000E-003
1104 REMD writing traj time= 7.812500000000000E-003
1105 REMD exchange temp,ene
1106 1 320.00000 -29.48477
1107 -36.52666 31.94333 -61.22262 -44.09779 0.00000 0.00000
1108 2.37741 14.11744 -3.80325 0.00000 -31.72708 80.83570
1109 7.01537 0.19329 0.00000 -27.05699 19.91128 0.00000
1110 0.00000 0.00000 0.00000 0.00000 0.00000
1111 2 260.00000 -54.26223
1112 -46.96860 50.10074 -98.25793 -72.75355 0.00000 0.00000
1113 -4.58176 18.28506 -6.08678 0.00000 -29.85893 81.37371
1114 8.58771 0.84902 0.00000 -34.39823 19.73499 0.00000
1115 0.00000 0.00000 0.00000 0.00000 0.00000
1116 3 270.00000 -52.97749
1117 -46.10165 42.04555 -79.17813 -57.65507 0.00000 0.00000
1118 0.21906 16.35009 -2.98889 0.00000 -29.56936 65.00011
1119 7.35726 -0.82398 0.00000 -25.26260 15.49073 0.00000
1120 0.00000 0.00000 0.00000 0.00000 0.00000
1121 4 250.00000 -56.91604
1122 -49.45542 59.41398 -117.78642 -85.80870 0.00000 0.00000
1123 -5.15665 20.44757 -1.23662 0.00000 -32.83238 82.25546
1124 8.97273 0.43862 0.00000 21.99849 18.78316 0.00000
1125 0.00000 0.00000 0.00000 0.00000 0.00000
1126 5 310.00000 -30.31740
1127 -40.42527 25.86496 -36.16179 -24.93121 0.00000 0.00000
1128 0.49238 9.31588 -0.82691 0.00000 -30.78222 70.50821
1129 3.19817 0.40274 0.00000 -31.65778 24.22747 0.00000
1130 0.00000 0.00000 0.00000 0.00000 0.00000
1131 6 290.00000 -32.02804
1132 -35.90065 36.98446 -73.56563 -53.48945 0.00000 0.00000
1133 -1.34140 16.44279 -4.98472 0.00000 -31.29515 91.18206
1134 5.85931 1.12318 0.00000 -26.71063 20.79180 0.00000
1135 0.00000 0.00000 0.00000 0.00000 0.00000
1136 7 300.00000 -26.29053
1137 -31.76069 24.60316 -39.66943 -25.53503 0.00000 0.00000
1138 2.22108 9.04003 -1.18656 0.00000 -28.92052 82.06419
1139 6.98241 -0.17639 0.00000 -25.90128 10.93265 0.00000
1140 0.00000 0.00000 0.00000 0.00000 0.00000
1141 8 280.00000 -46.99474
1142 -39.87279 43.21948 -87.50633 -65.85565 0.00000 0.00000
1143 -0.79862 17.33690 -0.92139 0.00000 -33.93619 102.97589
1144 9.43469 -2.08056 0.00000 -3.49661 10.82034 0.00000
1145 0.00000 0.00000 0.00000 0.00000 0.00000
1146 9 330.00000 -27.60859
1147 -40.35113 22.53113 -26.67770 -18.09045 0.00000 0.00000
1148 5.99092 7.71043 4.25260 0.00000 -27.22312 79.54487
1149 5.23779 -1.99884 0.00000 -32.78154 15.55739 0.00000
1150 0.00000 0.00000 0.00000 0.00000 0.00000
1151 10 400.00000 -10.61885
1152 -36.70980 22.08380 -22.57474 -13.75765 0.00000 0.00000
1153 -2.34913 6.77599 1.57320 0.00000 -21.72450 77.91555
1154 0.95631 0.16082 0.00000 -27.16422 25.73165 0.00000
1155 0.00000 0.00000 0.00000 0.00000 0.00000
1156 11 350.00000 -35.26255
1157 -42.02008 23.25464 -31.29363 -20.68149 0.00000 0.00000
1158 1.14271 8.98484 0.11531 0.00000 -24.53130 63.26367
1159 4.83295 -1.45856 0.00000 -27.56324 12.52383 0.00000
1160 0.00000 0.00000 0.00000 0.00000 0.00000
1161 12 340.00000 -17.29825
1162 -34.83266 22.64181 -23.25224 -14.77692 0.00000 0.00000
1163 7.81488 6.20572 5.32749 0.00000 -21.68140 80.77137
1164 2.16072 -0.96321 0.00000 -31.59187 13.81993 0.00000
1165 0.00000 0.00000 0.00000 0.00000 0.00000
1166 13 390.00000 -13.28680
1167 -32.79510 16.64566 -11.69613 -7.60199 0.00000 0.00000
1168 5.23489 2.95949 5.61024 0.00000 -23.42163 82.53349
1169 2.88590 1.81088 0.00000 -22.66147 16.64952 0.00000
1170 0.00000 0.00000 0.00000 0.00000 0.00000
1171 14 360.00000 -13.30640
1172 -36.29057 23.26581 -20.93494 -11.50562 0.00000 0.00000
1173 10.26055 2.03859 7.91089 0.00000 -22.19198 96.95821
1174 2.46786 -1.99204 0.00000 -26.98316 18.45157 0.00000
1175 0.00000 0.00000 0.00000 0.00000 0.00000
1176 15 370.00000 -16.11788
1177 -31.70443 22.83022 -30.00856 -18.03166 0.00000 0.00000
1178 0.36895 8.52664 3.15549 0.00000 -28.20804 67.50380
1179 4.26876 0.12271 0.00000 -25.11169 18.36307 0.00000
1180 0.00000 0.00000 0.00000 0.00000 0.00000
1181 16 380.00000 12.80397
1182 -23.92715 15.24858 -13.82821 -8.82677 0.00000 0.00000
1183 6.26276 3.99388 3.71615 0.00000 -19.23178 119.92317
1184 3.50524 0.82055 0.00000 -23.22241 22.92043 0.00000
1185 0.00000 0.00000 0.00000 0.00000 0.00000
1186 Enter exchnge, remd_m 1 nodes 16
1205 ACC 1 250.00000 0.50000 6
1206 ACC 2 260.00000 0.66667 6
1207 ACC 3 270.00000 0.66667 6
1208 ACC 4 280.00000 0.50000 6
1209 ACC 5 290.00000 0.66667 6
1210 ACC 6 300.00000 0.66667 6
1211 ACC 7 310.00000 1.00000 6
1212 ACC 8 320.00000 0.16667 6
1213 ACC 9 330.00000 0.66667 6
1214 ACC 10 340.00000 0.66667 6
1215 ACC 11 350.00000 1.00000 6
1216 ACC 12 360.00000 1.00000 6
1217 ACC 13 370.00000 0.50000 6
1218 ACC 14 380.00000 0.83333 6
1219 ACC 15 390.00000 0.83333 6
1220 REMD scatter time= 0.000000000000000E+000
1221 REMD exchange time= 1.171875000000000E-002
1222 REMD synchro at 700000
1223 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1225 REMD gather times= 260.054687500000 0.000000000000000E+000
1226 REMD writing rst time= 7.812500000000000E-003
1227 REMD writing traj time= 0.000000000000000E+000
1228 REMD exchange temp,ene
1229 1 310.00000 -33.42278
1230 -34.57132 26.29596 -47.10517 -32.72607 0.00000 0.00000
1231 1.12648 11.54213 0.50164 0.00000 -29.68884 69.60084
1232 5.28274 -1.97676 0.00000 -30.09344 17.03038 0.00000
1233 0.00000 0.00000 0.00000 0.00000 0.00000
1234 2 250.00000 -74.27546
1235 -49.80754 59.43776 -119.78657 -87.61707 0.00000 0.00000
1236 -5.63912 20.72624 -1.63075 0.00000 -29.85917 64.67974
1237 8.67067 -1.15766 0.00000 5.93085 9.40441 0.00000
1238 0.00000 0.00000 0.00000 0.00000 0.00000
1239 3 280.00000 -46.71745
1240 -38.95490 44.65580 -95.36729 -70.31765 0.00000 0.00000
1241 -1.04239 19.33641 -5.25992 0.00000 -31.07810 69.56752
1242 7.85250 -0.49196 0.00000 -3.03226 17.93464 0.00000
1243 0.00000 0.00000 0.00000 0.00000 0.00000
1244 4 260.00000 -66.05960
1245 -48.36138 52.78668 -100.21203 -73.03212 0.00000 0.00000
1246 -7.13729 15.66837 -5.20348 0.00000 -33.53070 78.97032
1247 8.53241 2.84413 0.00000 -24.78521 12.08537 0.00000
1248 0.00000 0.00000 0.00000 0.00000 0.00000
1249 5 300.00000 -39.70552
1250 -39.67331 43.34528 -94.76953 -65.31982 0.00000 0.00000
1251 3.65237 20.05990 -2.65829 0.00000 -31.85232 68.81058
1252 9.97967 0.35624 0.00000 -2.31222 13.01675 0.00000
1253 0.00000 0.00000 0.00000 0.00000 0.00000
1254 6 290.00000 -36.10482
1255 -35.75961 40.46675 -83.78131 -60.57093 0.00000 0.00000
1256 -2.35531 18.14423 -5.50392 0.00000 -33.31695 79.94796
1257 7.16690 0.87259 0.00000 -24.66167 20.88140 0.00000
1258 0.00000 0.00000 0.00000 0.00000 0.00000
1259 7 330.00000 -32.43657
1260 -37.08832 25.80384 -42.05626 -27.74655 0.00000 0.00000
1261 1.22560 9.39085 -3.44986 0.00000 -30.15427 103.92556
1262 5.01838 1.29175 0.00000 -23.63020 11.27907 0.00000
1263 0.00000 0.00000 0.00000 0.00000 0.00000
1264 8 270.00000 -50.79075
1265 -41.92464 46.83160 -91.27008 -65.81932 0.00000 0.00000
1266 0.17358 18.29421 -3.58093 0.00000 -31.60855 92.51940
1267 8.80380 -1.80346 0.00000 -1.14053 8.39387 0.00000
1268 0.00000 0.00000 0.00000 0.00000 0.00000
1269 9 320.00000 -23.12542
1270 -36.95548 26.66483 -42.70125 -29.70161 0.00000 0.00000
1271 6.46954 10.83705 -0.85992 0.00000 -29.87348 79.41444
1272 5.91670 -0.69749 0.00000 -32.53428 22.09491 0.00000
1273 0.00000 0.00000 0.00000 0.00000 0.00000
1274 10 390.00000 -10.39076
1275 -28.39206 22.10234 -33.19604 -21.66665 0.00000 0.00000
1276 7.05022 7.88183 3.37652 0.00000 -26.11627 87.31457
1277 3.93672 -1.73189 0.00000 -13.50664 18.91706 0.00000
1278 0.00000 0.00000 0.00000 0.00000 0.00000
1279 11 340.00000 -22.84966
1280 -31.51291 14.84070 -12.75079 -7.64553 0.00000 0.00000
1281 12.80574 3.02796 6.15698 0.00000 -21.47899 78.45195
1282 1.09186 -1.76796 0.00000 -21.74482 12.44027 0.00000
1283 0.00000 0.00000 0.00000 0.00000 0.00000
1284 12 380.00000 -8.96085
1285 -35.11268 23.57802 -29.49570 -18.08907 0.00000 0.00000
1286 2.83624 8.89263 5.33577 0.00000 -23.65664 88.23637
1287 3.81455 -1.28464 0.00000 -32.00640 21.66806 0.00000
1288 0.00000 0.00000 0.00000 0.00000 0.00000
1289 13 400.00000 -1.00690
1290 -25.94394 14.13956 -13.32407 -8.87029 0.00000 0.00000
1291 7.66559 5.51912 4.75844 0.00000 -19.42506 99.79172
1292 3.45274 -0.82167 0.00000 -22.75130 16.73616 0.00000
1293 0.00000 0.00000 0.00000 0.00000 0.00000
1294 14 350.00000 -39.26803
1295 -39.44177 25.28443 -36.84983 -25.94241 0.00000 0.00000
1296 0.31541 9.38087 -1.34761 0.00000 -32.79726 78.89528
1297 5.26760 0.34628 0.00000 -30.55142 11.35798 0.00000
1298 0.00000 0.00000 0.00000 0.00000 0.00000
1299 15 360.00000 -9.26880
1300 -31.60158 22.30394 -21.54931 -13.30926 0.00000 0.00000
1301 10.91911 5.20782 2.72838 0.00000 -22.86735 90.76368
1302 2.53001 -2.97362 0.00000 -25.43123 19.30030 0.00000
1303 0.00000 0.00000 0.00000 0.00000 0.00000
1304 16 370.00000 -8.47838
1305 -30.03360 22.49718 -25.67648 -17.20331 0.00000 0.00000
1306 2.96407 5.44771 3.36558 0.00000 -24.02249 70.92442
1307 2.98779 -0.58449 0.00000 -28.78093 22.83226 0.00000
1308 0.00000 0.00000 0.00000 0.00000 0.00000
1309 Enter exchnge, remd_m 1 nodes 16
1328 ACC 1 250.00000 0.57143 7
1329 ACC 2 260.00000 0.57143 7
1330 ACC 3 270.00000 0.71429 7
1331 ACC 4 280.00000 0.57143 7
1332 ACC 5 290.00000 0.71429 7
1333 ACC 6 300.00000 0.57143 7
1334 ACC 7 310.00000 0.85714 7
1335 ACC 8 320.00000 0.28571 7
1336 ACC 9 330.00000 0.57143 7
1337 ACC 10 340.00000 0.71429 7
1338 ACC 11 350.00000 1.00000 7
1339 ACC 12 360.00000 1.00000 7
1340 ACC 13 370.00000 0.57143 7
1341 ACC 14 380.00000 0.85714 7
1342 ACC 15 390.00000 0.71429 7
1343 REMD scatter time= 0.000000000000000E+000
1344 REMD exchange time= 1.171875000000000E-002
1345 REMD synchro at 800000
1346 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1348 REMD gather times= 296.742187500000 0.000000000000000E+000
1349 REMD writing rst time= 0.000000000000000E+000
1350 REMD writing traj time= 3.906250000000000E-003
1351 REMD exchange temp,ene
1352 1 310.00000 -52.49833
1353 -48.37745 37.82871 -72.00472 -51.61994 0.00000 0.00000
1354 0.23493 15.85599 -4.57230 0.00000 -31.74760 78.50573
1355 7.57535 0.46560 0.00000 -32.05238 12.55596 0.00000
1356 0.00000 0.00000 0.00000 0.00000 0.00000
1357 2 260.00000 -59.29707
1358 -43.21135 54.38956 -116.10702 -86.88580 0.00000 0.00000
1359 -4.96415 19.71426 -0.74174 0.00000 -31.38887 77.87775
1360 9.67441 -0.43111 0.00000 8.16927 14.65551 0.00000
1361 0.00000 0.00000 0.00000 0.00000 0.00000
1362 3 270.00000 -53.76897
1363 -42.97449 49.55885 -97.72094 -73.16096 0.00000 0.00000
1364 0.06991 18.89783 -2.49466 0.00000 -31.82942 66.23884
1365 9.09660 -1.86758 0.00000 -3.57471 13.50118 0.00000
1366 0.00000 0.00000 0.00000 0.00000 0.00000
1367 4 250.00000 -72.68176
1368 -50.03926 57.81799 -117.05389 -85.04568 0.00000 0.00000
1369 -6.73722 19.12879 -2.69983 0.00000 -31.01386 75.92890
1370 9.65220 -0.40328 0.00000 -5.53452 11.85998 0.00000
1371 0.00000 0.00000 0.00000 0.00000 0.00000
1372 5 290.00000 -60.85591
1373 -46.62723 51.31358 -97.87794 -73.48270 0.00000 0.00000
1374 -3.04563 19.43540 -1.13641 0.00000 -33.97005 59.06330
1375 9.40994 -2.03072 0.00000 -15.73724 7.86453 0.00000
1376 0.00000 0.00000 0.00000 0.00000 0.00000
1377 6 280.00000 -44.01388
1378 -41.92842 45.13767 -87.52059 -64.64334 0.00000 0.00000
1379 -4.31140 16.91594 -6.18912 0.00000 -33.94645 114.35557
1380 8.82578 0.45439 0.00000 -33.19245 16.75537 0.00000
1381 0.00000 0.00000 0.00000 0.00000 0.00000
1382 7 320.00000 -24.59315
1383 -38.62707 31.39710 -43.04382 -29.60695 0.00000 0.00000
1384 0.24817 10.27214 -2.42143 0.00000 -28.96968 81.22491
1385 5.36197 -0.76295 0.00000 -36.47946 18.49806 0.00000
1386 0.00000 0.00000 0.00000 0.00000 0.00000
1387 8 300.00000 -48.43881
1388 -36.20358 35.98165 -74.98090 -53.94419 0.00000 0.00000
1389 -2.10876 14.95228 -2.81699 0.00000 -33.57096 74.96337
1390 6.97557 0.57105 0.00000 -17.52302 10.24766 0.00000
1391 0.00000 0.00000 0.00000 0.00000 0.00000
1392 9 330.00000 -33.67005
1393 -43.34011 22.66659 -26.11090 -17.15574 0.00000 0.00000
1394 2.29138 6.59472 2.95619 0.00000 -25.47026 78.10955
1395 2.30244 -0.86801 0.00000 -31.98059 17.51968 0.00000
1396 0.00000 0.00000 0.00000 0.00000 0.00000
1397 10 380.00000 -24.60232
1398 -38.21119 26.83512 -43.10627 -29.94735 0.00000 0.00000
1399 -1.67108 11.64814 -0.21184 0.00000 -30.06568 95.53555
1400 6.49576 0.93767 0.00000 -32.40274 14.62056 0.00000
1401 0.00000 0.00000 0.00000 0.00000 0.00000
1402 11 390.00000 -7.44293
1403 -28.52064 17.78334 -15.25472 -9.63419 0.00000 0.00000
1404 9.58768 4.48583 5.85964 0.00000 -20.61842 64.38608
1405 0.64848 -1.82127 0.00000 -25.27458 22.64652 0.00000
1406 0.00000 0.00000 0.00000 0.00000 0.00000
1407 12 370.00000 -21.33792
1408 -34.94474 20.06020 -24.11408 -15.93092 0.00000 0.00000
1409 4.77495 6.29349 1.66720 0.00000 -31.31490 114.58734
1410 4.94942 -0.34134 0.00000 -26.31570 15.96124 0.00000
1411 0.00000 0.00000 0.00000 0.00000 0.00000
1412 13 400.00000 -12.02457
1413 -31.23190 19.92443 -23.81837 -13.88831 0.00000 0.00000
1414 0.25574 3.96865 1.40524 0.00000 -27.80764 67.96686
1415 4.63725 1.56873 0.00000 -27.42387 25.15738 0.00000
1416 0.00000 0.00000 0.00000 0.00000 0.00000
1417 14 340.00000 -28.63071
1418 -40.36935 27.85752 -47.37034 -32.54372 0.00000 0.00000
1419 1.99359 11.53253 -0.35031 0.00000 -25.86688 88.17472
1420 6.30155 0.11180 0.00000 -24.34726 13.08387 0.00000
1421 0.00000 0.00000 0.00000 0.00000 0.00000
1422 15 350.00000 -14.09970
1423 -30.14658 14.35396 -10.07312 -6.43248 0.00000 0.00000
1424 9.70050 4.03200 4.39393 0.00000 -22.38995 87.48430
1425 -0.61700 -3.19680 0.00000 -19.30418 22.08478 0.00000
1426 0.00000 0.00000 0.00000 0.00000 0.00000
1427 16 360.00000 -34.13228
1428 -42.18790 29.06076 -45.14172 -28.25711 0.00000 0.00000
1429 0.72960 10.94698 -0.64706 0.00000 -31.89520 64.56453
1430 4.76777 -0.49580 0.00000 -30.98457 20.58834 0.00000
1431 0.00000 0.00000 0.00000 0.00000 0.00000
1432 Enter exchnge, remd_m 1 nodes 16
1451 ACC 1 250.00000 0.50000 8
1452 ACC 2 260.00000 0.62500 8
1453 ACC 3 270.00000 0.62500 8
1454 ACC 4 280.00000 0.62500 8
1455 ACC 5 290.00000 0.75000 8
1456 ACC 6 300.00000 0.62500 8
1457 ACC 7 310.00000 0.75000 8
1458 ACC 8 320.00000 0.37500 8
1459 ACC 9 330.00000 0.62500 8
1460 ACC 10 340.00000 0.75000 8
1461 ACC 11 350.00000 1.00000 8
1462 ACC 12 360.00000 1.00000 8
1463 ACC 13 370.00000 0.62500 8
1464 ACC 14 380.00000 0.75000 8
1465 ACC 15 390.00000 0.75000 8
1466 REMD scatter time= 0.000000000000000E+000
1467 REMD exchange time= 3.906250000000000E-003
1468 REMD synchro at 900000
1469 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1471 REMD gather times= 333.421875000000 0.000000000000000E+000
1472 REMD writing rst time= 0.000000000000000E+000
1473 REMD writing traj time= 3.906250000000000E-003
1474 REMD exchange temp,ene
1475 1 300.00000 -39.37142
1476 -37.70743 35.97951 -64.53458 -46.52604 0.00000 0.00000
1477 1.29286 13.74948 -1.17868 0.00000 -33.06338 60.03777
1478 9.35550 0.02174 0.00000 -28.83890 10.36921 0.00000
1479 0.00000 0.00000 0.00000 0.00000 0.00000
1480 2 270.00000 -59.99407
1481 -46.51840 56.13368 -111.72828 -84.80752 0.00000 0.00000
1482 -2.30849 19.62663 -3.53739 0.00000 -32.18469 66.00900
1483 10.77934 0.61238 0.00000 -8.83552 11.21615 0.00000
1484 0.00000 0.00000 0.00000 0.00000 0.00000
1485 3 260.00000 -60.22198
1486 -47.14636 55.36500 -115.30851 -87.44252 0.00000 0.00000
1487 -1.39650 19.16449 -3.32154 0.00000 -26.87632 68.22081
1488 8.91515 0.35871 0.00000 27.49956 14.17266 0.00000
1489 0.00000 0.00000 0.00000 0.00000 0.00000
1490 4 250.00000 -66.60792
1491 -47.14550 70.51424 -145.06757 -107.50309 0.00000 0.00000
1492 -6.86011 19.66899 -2.65886 0.00000 -24.59398 76.78230
1493 9.78391 -0.43590 0.00000 40.10315 14.97280 0.00000
1494 0.00000 0.00000 0.00000 0.00000 0.00000
1495 5 280.00000 -44.62438
1496 -43.39274 43.14454 -82.07037 -59.44897 0.00000 0.00000
1497 -0.89613 17.24032 -4.82265 0.00000 -31.10450 61.26654
1498 8.72172 -0.21603 0.00000 -26.10431 18.42467 0.00000
1499 0.00000 0.00000 0.00000 0.00000 0.00000
1500 6 310.00000 -36.29501
1501 -34.08181 33.39759 -61.45942 -44.06265 0.00000 0.00000
1502 -2.74212 13.86343 -4.63733 0.00000 -33.31958 68.85867
1503 6.70004 0.97698 0.00000 -34.12209 14.31384 0.00000
1504 0.00000 0.00000 0.00000 0.00000 0.00000
1505 7 380.00000 -30.04251
1506 -35.83508 28.82301 -41.68265 -26.15827 0.00000 0.00000
1507 -1.84102 8.63517 -5.30698 0.00000 -30.96290 74.29149
1508 5.02413 1.89398 0.00000 -36.59666 12.78514 0.00000
1509 0.00000 0.00000 0.00000 0.00000 0.00000
1510 8 290.00000 -37.65409
1511 -40.97977 38.87837 -75.43905 -55.37660 0.00000 0.00000
1512 -6.91800 15.80309 -5.00627 0.00000 -31.40494 69.35885
1513 10.03633 0.67851 0.00000 -36.91622 20.41196 0.00000
1514 0.00000 0.00000 0.00000 0.00000 0.00000
1515 9 320.00000 -35.56073
1516 -42.58778 39.83165 -75.75042 -51.54869 0.00000 0.00000
1517 -0.60470 15.52617 1.21130 0.00000 -29.23253 88.89973
1518 6.77978 -1.00132 0.00000 -28.40509 15.72459 0.00000
1519 0.00000 0.00000 0.00000 0.00000 0.00000
1520 10 370.00000 -24.10867
1521 -39.33594 26.92437 -40.16423 -26.08765 0.00000 0.00000
1522 -0.08859 8.98205 0.71417 0.00000 -27.82999 73.88459
1523 7.51033 -0.63041 0.00000 -29.13454 17.23255 0.00000
1524 0.00000 0.00000 0.00000 0.00000 0.00000
1525 11 400.00000 9.65384
1526 -16.60610 7.82531 -2.72664 -1.53386 0.00000 0.00000
1527 9.66527 2.88500 3.94553 0.00000 -19.16994 84.61275
1528 1.87987 -0.77138 0.00000 -10.51505 23.31166 0.00000
1529 0.00000 0.00000 0.00000 0.00000 0.00000
1530 12 360.00000 -24.65039
1531 -34.26701 21.67900 -26.41217 -16.97926 0.00000 0.00000
1532 4.93458 6.51143 0.41039 0.00000 -28.98993 81.23595
1533 3.44857 0.84510 0.00000 -30.33421 15.58189 0.00000
1534 0.00000 0.00000 0.00000 0.00000 0.00000
1535 13 390.00000 -24.27906
1536 -38.12628 18.94223 -17.51700 -12.19844 0.00000 0.00000
1537 11.00079 5.72643 4.51815 0.00000 -22.62970 94.92972
1538 1.74748 -2.90717 0.00000 -28.00462 14.74256 0.00000
1539 0.00000 0.00000 0.00000 0.00000 0.00000
1540 14 330.00000 -36.31559
1541 -42.01580 32.38496 -49.41460 -34.72714 0.00000 0.00000
1542 2.13074 10.93802 -3.31719 0.00000 -33.07663 84.10453
1543 5.59560 0.19097 0.00000 -33.13366 16.51154 0.00000
1544 0.00000 0.00000 0.00000 0.00000 0.00000
1545 15 340.00000 -17.09580
1546 -29.46708 14.80565 -11.12296 -7.72990 0.00000 0.00000
1547 10.56236 4.14100 3.15088 0.00000 -24.57611 83.85839
1548 0.93299 -2.34285 0.00000 -19.39945 18.09069 0.00000
1549 0.00000 0.00000 0.00000 0.00000 0.00000
1550 16 350.00000 -4.57197
1551 -22.76420 12.23913 -7.68931 -4.68817 0.00000 0.00000
1552 8.84310 3.56951 4.42786 0.00000 -20.37785 97.14405
1553 -1.10495 -1.85407 0.00000 -16.26399 18.65316 0.00000
1554 0.00000 0.00000 0.00000 0.00000 0.00000
1555 Enter exchnge, remd_m 1 nodes 16
1574 ACC 1 250.00000 0.44444 9
1575 ACC 2 260.00000 0.66667 9
1576 ACC 3 270.00000 0.55556 9
1577 ACC 4 280.00000 0.66667 9
1578 ACC 5 290.00000 0.66667 9
1579 ACC 6 300.00000 0.66667 9
1580 ACC 7 310.00000 0.77778 9
1581 ACC 8 320.00000 0.44444 9
1582 ACC 9 330.00000 0.55556 9
1583 ACC 10 340.00000 0.66667 9
1584 ACC 11 350.00000 1.00000 9
1585 ACC 12 360.00000 1.00000 9
1586 ACC 13 370.00000 0.66667 9
1587 ACC 14 380.00000 0.77778 9
1588 ACC 15 390.00000 0.77778 9
1589 REMD scatter time= 0.000000000000000E+000
1590 REMD exchange time= 3.906250000000000E-003
1591 REMD synchro at 1000000
1592 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1594 writing restart at the end of run
1597 =================================== Timing ===================================
1599 MD calculations setup: 3.90625E-03
1600 Energy & gradient evaluation: 3.11520E+02
1601 Stochastic MD setup: 3.90625E-03
1602 Stochastic MD step setup: 0.00000E+00
1603 MD steps: 3.70621E+02
1606 ============================ End of MD calculation ===========================
1607 CG processor 0 is finishing work.
1608 Total wall clock time 370.644531250000 sec