1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1L2Y_MREMD.inp
5 Output file : 1L2Y_MREMD.out_GB000
7 Sidechain potential file :
8 /users/aks255/newUNRES/unres/PARAM/scinter_GB.parm
9 SCp potential file : /users/aks255/newUNRES/unres/PARAM/scp.parm
10 Electrostatic potential file :
11 /users/aks255/newUNRES/unres/PARAM/electr_631Gdp.parm
12 Cumulant coefficient file :
13 /users/aks255/newUNRES/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
14 Torsional parameter file :
15 /users/aks255/newUNRES/unres/PARAM/torsion_631Gdp.parm
16 Double torsional parameter file :
17 /users/aks255/newUNRES/unres/PARAM/torsion_double_631Gdp.parm
18 SCCOR parameter file : /users/aks255/newUNRES/unres/PARAM/sccor_pdb_shelly.dat
19 Bond & inertia constant file :
20 /users/aks255/newUNRES/unres/PARAM/bond_AM1.parm
21 Bending parameter file :
22 /users/aks255/newUNRES/unres/PARAM/theta_abinitio.parm
23 Rotamer parameter file :
24 /users/aks255/newUNRES/unres/PARAM/rotamers_AM1_aura.10022007.parm
26 /users/aks255/newUNRES/unres/PARAM/patterns.cart
27 --------------------------------------------------------------------------------
28 ********************************************************************************
29 United-residue force field calculation - parallel job.
30 ********************************************************************************
31 ### LAST MODIFIED 03/28/12 23:29 by czarek
32 ++++ Compile info ++++
34 compiled Thu Jul 5 05:49:13 2012
35 compiled by jal47@matrix.chem.cornell.edu
37 OS release: 2.6.34.9-69.fc13.x86_64
38 OS version: #1 SMP Tue May 3 09:23:03 UTC 2011
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 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...
50 object = unres.o arcos.o cartprint.o chainbuild...
51 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...
52 GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...
53 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...
54 E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...
55 ++++ End of compile info ++++
56 Start reading THETA_PDB
59 Potential is GB , exponents are 6 12
61 Disulfide bridge parameters:
62 S-S bridge energy: -5.50
63 d0cm: 3.78 akcm: 15.10
64 akth: 11.00 akct: 12.00
65 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
66 MPI: node= 0 iseed(4)= 0 0 -46
68 ran_num 6.422640197456531E-013
74 Time limit (min): 960.0
76 Library routine used to diagonalize matrices.
78 =========================== Parameters of the MD run ===========================
81 positions: angstrom, time: 48.9 fs
82 velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2
83 energy: kcal/mol, temperature: K
85 Number of time steps: 1000000
86 Initial time step of numerical integration: 0.20000 natural units
88 A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps.
89 Short-range force cutoff 2.00 lambda 0.30
90 Maximum acceleration threshold to reduce the time step/increase split number: 10.00000
91 Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000
92 Maximum velocity threshold to reduce velocities: 20.00000
93 Frequency of property output: 10000
94 Frequency of coordinate output: 10000
95 Berendsen bath calculation
96 Temperature: 300.00000
97 Coupling constant (tau): 1.00000
98 Momenta will be reset at zero every 1000 steps
99 Velocities will be reset at random every 10000 steps
101 ============================== End of MD run setup =============================
109 tlist 250.000000000000 260.000000000000 270.000000000000
110 280.000000000000 290.000000000000 300.000000000000
111 310.000000000000 320.000000000000 330.000000000000
112 340.000000000000 350.000000000000 360.000000000000
113 370.000000000000 380.000000000000 390.000000000000
118 Total number of replicas 64
120 ============================== End of REMD run setup =============================
123 Energy-term weights (unscaled):
125 WSCC= 1.000000 (SC-SC)
126 WSCP= 1.233150 (SC-p)
127 WELEC= 0.844760 (p-p electr)
128 WVDWPP= 0.231730 (p-p VDW)
129 WBOND= 1.000000 (stretching)
130 WANG= 0.629540 (bending)
131 WSCLOC= 0.105540 (SC local)
132 WTOR= 1.843160 (torsional)
133 WTORD= 1.265710 (double torsional)
134 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
135 WEL_LOC= 0.373570 (multi-body 3-rd order)
136 WCORR4= 0.192120 (multi-body 4th order)
137 WCORR5= 0.000000 (multi-body 5th order)
138 WCORR6= 0.000000 (multi-body 6th order)
139 WSCCOR= 0.000000 (back-scloc correlation)
140 WTURN3= 1.403230 (turns, 3rd order)
141 WTURN4= 0.646730 (turns, 4th order)
142 WTURN6= 0.000000 (turns, 6th order)
144 Hydrogen-bonding correlation between contact pairs of peptide groups
146 Scaling factor of 1,4 SC-p interactions: 0.400
147 General scaling factor of SC-p interactions: 1.000
149 Energy-term weights (scaled):
151 WSCC= 1.000000 (SC-SC)
152 WSCP= 1.233150 (SC-p)
153 WELEC= 0.844760 (p-p electr)
154 WVDWPP= 0.231730 (p-p VDW)
155 WBOND= 1.000000 (stretching)
156 WANG= 0.629540 (bending)
157 WSCLOC= 0.105540 (SC local)
158 WTOR= 1.843160 (torsional)
159 WTORD= 1.265710 (double torsional)
160 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
161 WEL_LOC= 0.373570 (multi-body 3-rd order)
162 WCORR4= 0.192120 (multi-body 4th order)
163 WCORR5= 0.000000 (multi-body 5th order)
164 WCORR6= 0.000000 (multi-body 6th order)
165 WSCCOR= 0.000000 (back-scloc correlatkion)
166 WTURN3= 1.403230 (turns, 3rd order)
167 WTURN4= 0.646730 (turns, 4th order)
168 WTURN6= 0.000000 (turns, 6th order)
169 Reference temperature for weights calculation: 300.000000000000
170 Parameters of the SS-bond potential:
171 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
172 11.0000000000000 AKCT 12.0000000000000
173 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
175 EBR -5.50000000000000
176 PDB data will be read from file ../../1L2Y.pdb
178 Backbone and SC coordinates as read from the PDB
179 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051
180 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437
181 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850
182 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
183 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074
184 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853
185 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
186 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799
187 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146
188 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676
189 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593
190 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723
191 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058
192 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675
193 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546
194 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870
195 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986
196 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688
197 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856
198 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430
199 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488
200 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754
201 nsup= 20 nstart_sup= 2
225 Boundaries in phi angle sampling:
249 nsup= 20 nstart_sup= 2 nstart_seq= 2
250 NZ_START= 2 NZ_END= 21
252 Contact order: 0.308441558441558
253 Shifting contacts: 2 2
268 Extended chain initial geometry.
270 Geometry of the virtual chain.
271 Res d Theta Gamma Dsc Alpha Beta
272 D 1 0.000 0.000 0.000 0.000 0.000 0.000
273 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
274 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
275 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
276 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
277 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
278 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
279 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
280 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
281 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
282 GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000
283 GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000
284 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
285 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
286 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
287 GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000
288 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
289 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
290 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
291 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
292 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
293 D 22 3.800 90.000 180.000 0.000 0.000 0.000
296 ********************************************************************************
297 Processor 0: end reading molecular data.
298 ********************************************************************************
301 Replica exchange molecular dynamics (REMD) calculation.
303 ********************************************************************************
307 MREMD 64 time before 3.125000000000000E-002
309 i2rep 1 1 1 1 2 2 2 2 3 3
310 3 3 4 4 4 4 5 5 5 5 6
311 6 6 6 7 7 7 7 8 8 8 8
312 9 9 9 9 10 10 10 10 11 11 11
313 11 12 12 12 12 13 13 13 13 14 14
314 14 14 15 15 15 15 16 16 16 16
315 i2set 1 1 1 1 1 1 1 1 1 1
316 1 1 1 1 1 1 1 1 1 1 1
317 1 1 1 1 1 1 1 1 1 1 1
318 1 1 1 1 1 1 1 1 1 1 1
319 1 1 1 1 1 1 1 1 1 1 1
321 i,j,il,il1,i_index(i,j,il,il1)
348 ndowna 13: 9 10 11 12
350 ndowna 14: 9 10 11 12
352 ndowna 15: 9 10 11 12
354 ndowna 16: 9 10 11 12
356 ndowna 17: 13 14 15 16
358 ndowna 18: 13 14 15 16
360 ndowna 19: 13 14 15 16
362 ndowna 20: 13 14 15 16
364 ndowna 21: 17 18 19 20
366 ndowna 22: 17 18 19 20
368 ndowna 23: 17 18 19 20
370 ndowna 24: 17 18 19 20
372 ndowna 25: 21 22 23 24
374 ndowna 26: 21 22 23 24
376 ndowna 27: 21 22 23 24
378 ndowna 28: 21 22 23 24
380 ndowna 29: 25 26 27 28
382 ndowna 30: 25 26 27 28
384 ndowna 31: 25 26 27 28
386 ndowna 32: 25 26 27 28
388 ndowna 33: 29 30 31 32
390 ndowna 34: 29 30 31 32
392 ndowna 35: 29 30 31 32
394 ndowna 36: 29 30 31 32
396 ndowna 37: 33 34 35 36
398 ndowna 38: 33 34 35 36
400 ndowna 39: 33 34 35 36
402 ndowna 40: 33 34 35 36
404 ndowna 41: 37 38 39 40
406 ndowna 42: 37 38 39 40
408 ndowna 43: 37 38 39 40
410 ndowna 44: 37 38 39 40
412 ndowna 45: 41 42 43 44
414 ndowna 46: 41 42 43 44
416 ndowna 47: 41 42 43 44
418 ndowna 48: 41 42 43 44
420 ndowna 49: 45 46 47 48
422 ndowna 50: 45 46 47 48
424 ndowna 51: 45 46 47 48
426 ndowna 52: 45 46 47 48
428 ndowna 53: 49 50 51 52
430 ndowna 54: 49 50 51 52
432 ndowna 55: 49 50 51 52
434 ndowna 56: 49 50 51 52
436 ndowna 57: 53 54 55 56
438 ndowna 58: 53 54 55 56
440 ndowna 59: 53 54 55 56
442 ndowna 60: 53 54 55 56
444 ndowna 61: 57 58 59 60
446 ndowna 62: 57 58 59 60
448 ndowna 63: 57 58 59 60
450 ndowna 64: 57 58 59 60
451 REMD Temperature: 250.00000
452 ====================MD calculation start====================
453 Initial velocities randomly generated
455 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000
456 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
457 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619
458 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528
459 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991
460 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426
461 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072
462 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136
463 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398
464 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194
465 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819
466 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000
467 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000
468 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181
469 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927
470 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988
471 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000
472 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353
473 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480
474 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718
475 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591
476 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044
477 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
478 Calling the zero-angular momentum subroutine
479 vcm right after adjustment:
480 2.286804207044001E-017 1.061730524699000E-017 -3.266863152920001E-018
483 alpha-carbon coordinates centroid coordinates
485 D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
486 ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044
487 LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795
488 TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147
489 ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530
490 GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291
491 TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994
492 LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795
493 LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786
494 ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078
495 GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000
496 GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000
497 PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456
498 SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587
499 SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587
500 GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000
501 ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767
502 PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456
503 PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456
504 PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456
505 SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587
506 D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000
508 Geometry of the virtual chain.
509 Res d Theta Gamma Dsc Alpha Beta
510 D 1 0.000 0.000 0.000 0.000 0.000 0.000
511 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
512 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
513 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
514 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
515 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
516 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
517 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
518 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
519 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
520 GLY 11 3.800 90.000 180.000 0.000 180.000 180.000
521 GLY 12 3.800 90.000 180.000 0.000 180.000 180.000
522 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
523 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
524 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
525 GLY 16 3.800 90.000 180.000 0.000 180.000 180.000
526 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
527 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
528 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
529 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
530 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
531 D 22 3.800 90.000 180.000 0.000 180.000 180.000
532 Potential energy and its components
534 Virtual-chain energies:
536 EVDW= -1.947821E+01 WEIGHT= 1.000000D+00 (SC-SC)
537 EVDW2= 2.387106E+01 WEIGHT= 1.233150D+00 (SC-p)
538 EES= -7.520330E+00 WEIGHT= 9.459849D-01 (p-p)
539 EVDWPP= -2.624923E+01 WEIGHT= 2.317300D-01 (p-p VDW)
540 ESTR= 1.118676E+02 WEIGHT= 1.000000D+00 (stretching)
541 EBE= -1.933948E+01 WEIGHT= 6.295400D-01 (bending)
542 ESC= 8.868295E+01 WEIGHT= 1.055400D-01 (SC local)
543 ETORS= 2.664535E-15 WEIGHT= 2.064020D+00 (torsional)
544 ETORSD= -2.547586E+00 WEIGHT= 1.555350D+00 (double torsional)
545 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
546 ECORR4= -4.501075E+00 WEIGHT= 2.541120D-01 (multi-body)
547 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
548 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
549 EELLO= 2.197932E+01 WEIGHT= 4.590562D-01 (electrostatic-local)
550 ETURN3= -1.258124E+00 WEIGHT= 1.724339D+00 (turns, 3rd order)
551 ETURN4= 9.498513E+00 WEIGHT= 8.554124D-01 (turns, 4th order)
552 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
553 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
554 EDIHC= 0.000000E+00 (dihedral angle constraints)
555 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
556 UCONST= 0.000000E+00 (Constraint energy)
557 ETOT= 1.167531E+02 (total)
560 Kinetic energy 2.63515E+01
561 potential energy 1.16753E+02
562 total energy 1.43105E+02
564 maximum acceleration 4.85077E+00
566 Setup time 4.687500000000000E-002
567 Velocities reset to random values, time 1999.80
568 Velocities reset to random values, time 3999.80
569 Velocities reset to random values, time 5999.80
570 Velocities reset to random values, time 7999.80
571 Velocities reset to random values, time 9999.80
572 Velocities reset to random values, time 11999.80
573 Velocities reset to random values, time 13999.80
574 Velocities reset to random values, time 15999.80
575 Velocities reset to random values, time 17999.80
576 Velocities reset to random values, time 19999.80
577 REMD synchro at 100000
578 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
580 REMD gather times= 40.4296875000000 0.000000000000000E+000
581 REMD writing rst time= 0.000000000000000E+000
582 REMD writing traj time= 7.812500000000000E-003
584 ACC 1 250.00000 0.50000 4
585 ACC 2 260.00000 0.75000 4
586 ACC 3 270.00000 0.25000 4
587 ACC 4 280.00000 0.50000 4
588 ACC 5 290.00000 0.75000 4
589 ACC 6 300.00000 1.00000 4
590 ACC 7 310.00000 0.50000 4
591 ACC 8 320.00000 0.75000 4
592 ACC 9 330.00000 0.25000 4
593 ACC 10 340.00000 1.00000 4
594 ACC 11 350.00000 0.25000 4
595 ACC 12 360.00000 1.00000 4
596 ACC 13 370.00000 1.00000 4
597 ACC 14 380.00000 0.75000 4
598 ACC 15 390.00000 1.00000 4
599 REMD scatter time= 0.000000000000000E+000
600 REMD exchange time= 7.812500000000000E-003
601 Velocities reset to random values, time 21999.80
602 Velocities reset to random values, time 23999.80
603 Velocities reset to random values, time 25999.80
604 Velocities reset to random values, time 27999.80
605 Velocities reset to random values, time 29999.80
606 Velocities reset to random values, time 31999.80
607 Velocities reset to random values, time 33999.80
608 Velocities reset to random values, time 35999.80
609 Velocities reset to random values, time 37999.80
610 Velocities reset to random values, time 39999.80
611 REMD synchro at 200000
612 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
614 REMD gather times= 80.9257812500000 0.000000000000000E+000
615 REMD writing rst time= 3.906250000000000E-003
616 REMD writing traj time= 3.906250000000000E-003
618 ACC 1 250.00000 0.37500 8
619 ACC 2 260.00000 0.87500 8
620 ACC 3 270.00000 0.50000 8
621 ACC 4 280.00000 0.62500 8
622 ACC 5 290.00000 0.62500 8
623 ACC 6 300.00000 0.87500 8
624 ACC 7 310.00000 0.62500 8
625 ACC 8 320.00000 0.62500 8
626 ACC 9 330.00000 0.12500 8
627 ACC 10 340.00000 0.87500 8
628 ACC 11 350.00000 0.50000 8
629 ACC 12 360.00000 0.87500 8
630 ACC 13 370.00000 1.00000 8
631 ACC 14 380.00000 0.87500 8
632 ACC 15 390.00000 0.62500 8
633 REMD scatter time= 0.000000000000000E+000
634 REMD exchange time= 7.812500000000000E-003
635 Velocities reset to random values, time 41999.80
636 Velocities reset to random values, time 43999.80
637 Velocities reset to random values, time 45999.80
638 acceleration/energy drift too large 3.69012038618327
639 19.9742323084751 split increased to 2 itime 232496
641 Velocities reset to random values, time 47999.80
642 Velocities reset to random values, time 49999.80
643 Velocities reset to random values, time 51999.80
644 Velocities reset to random values, time 53999.80
645 Velocities reset to random values, time 55999.80
646 Velocities reset to random values, time 57999.80
647 Velocities reset to random values, time 59999.80
648 REMD synchro at 300000
649 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
651 REMD gather times= 121.515625000000 0.000000000000000E+000
652 REMD writing rst time= 0.000000000000000E+000
653 REMD writing traj time= 3.906250000000000E-003
655 ACC 1 250.00000 0.41667 12
656 ACC 2 260.00000 0.75000 12
657 ACC 3 270.00000 0.58333 12
658 ACC 4 280.00000 0.50000 12
659 ACC 5 290.00000 0.58333 12
660 ACC 6 300.00000 0.83333 12
661 ACC 7 310.00000 0.58333 12
662 ACC 8 320.00000 0.66667 12
663 ACC 9 330.00000 0.33333 12
664 ACC 10 340.00000 0.91667 12
665 ACC 11 350.00000 0.41667 12
666 ACC 12 360.00000 0.83333 12
667 ACC 13 370.00000 1.00000 12
668 ACC 14 380.00000 0.91667 12
669 ACC 15 390.00000 0.66667 12
670 REMD scatter time= 0.000000000000000E+000
671 REMD exchange time= 3.906250000000000E-003
672 Velocities reset to random values, time 61999.80
673 Velocities reset to random values, time 63999.80
674 Velocities reset to random values, time 65999.80
675 Velocities reset to random values, time 67999.80
676 Velocities reset to random values, time 69999.80
677 Velocities reset to random values, time 71999.80
678 Velocities reset to random values, time 73999.80
679 Velocities reset to random values, time 75999.80
680 Velocities reset to random values, time 77999.80
681 Velocities reset to random values, time 79999.80
682 REMD synchro at 400000
683 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
685 REMD gather times= 162.203125000000 0.000000000000000E+000
686 REMD writing rst time= 3.906250000000000E-003
687 REMD writing traj time= 0.000000000000000E+000
689 ACC 1 250.00000 0.43750 16
690 ACC 2 260.00000 0.62500 16
691 ACC 3 270.00000 0.50000 16
692 ACC 4 280.00000 0.43750 16
693 ACC 5 290.00000 0.62500 16
694 ACC 6 300.00000 0.75000 16
695 ACC 7 310.00000 0.62500 16
696 ACC 8 320.00000 0.56250 16
697 ACC 9 330.00000 0.50000 16
698 ACC 10 340.00000 0.75000 16
699 ACC 11 350.00000 0.50000 16
700 ACC 12 360.00000 0.87500 16
701 ACC 13 370.00000 1.00000 16
702 ACC 14 380.00000 0.87500 16
703 ACC 15 390.00000 0.68750 16
704 REMD scatter time= 0.000000000000000E+000
705 REMD exchange time= 7.812500000000000E-003
706 Velocities reset to random values, time 81999.80
707 Velocities reset to random values, time 83999.80
708 Velocities reset to random values, time 85999.80
709 Velocities reset to random values, time 87999.80
710 Velocities reset to random values, time 89999.80
711 Velocities reset to random values, time 91999.80
712 Velocities reset to random values, time 93999.80
713 Velocities reset to random values, time 95999.80
714 Velocities reset to random values, time 97999.80
715 Velocities reset to random values, time 99999.80
716 REMD synchro at 500000
717 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
719 REMD gather times= 202.804687500000 0.000000000000000E+000
720 REMD writing rst time= 0.000000000000000E+000
721 REMD writing traj time= 3.906250000000000E-003
723 ACC 1 250.00000 0.50000 20
724 ACC 2 260.00000 0.65000 20
725 ACC 3 270.00000 0.40000 20
726 ACC 4 280.00000 0.50000 20
727 ACC 5 290.00000 0.70000 20
728 ACC 6 300.00000 0.70000 20
729 ACC 7 310.00000 0.60000 20
730 ACC 8 320.00000 0.60000 20
731 ACC 9 330.00000 0.40000 20
732 ACC 10 340.00000 0.70000 20
733 ACC 11 350.00000 0.50000 20
734 ACC 12 360.00000 0.90000 20
735 ACC 13 370.00000 0.95000 20
736 ACC 14 380.00000 0.90000 20
737 ACC 15 390.00000 0.70000 20
738 REMD scatter time= 0.000000000000000E+000
739 REMD exchange time= 3.906250000000000E-003
740 Velocities reset to random values, time 101999.80
741 Velocities reset to random values, time 103999.80
742 Velocities reset to random values, time 105999.80
743 Velocities reset to random values, time 107999.80
744 Velocities reset to random values, time 109999.80
745 Velocities reset to random values, time 111999.80
746 Velocities reset to random values, time 113999.80
747 Velocities reset to random values, time 115999.80
748 Velocities reset to random values, time 117999.80
749 Velocities reset to random values, time 119999.80
750 REMD synchro at 600000
751 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
753 REMD gather times= 243.441406250000 0.000000000000000E+000
754 REMD writing rst time= 3.906250000000000E-003
755 REMD writing traj time= 3.906250000000000E-003
757 ACC 1 250.00000 0.54167 24
758 ACC 2 260.00000 0.66667 24
759 ACC 3 270.00000 0.41667 24
760 ACC 4 280.00000 0.45833 24
761 ACC 5 290.00000 0.62500 24
762 ACC 6 300.00000 0.70833 24
763 ACC 7 310.00000 0.62500 24
764 ACC 8 320.00000 0.58333 24
765 ACC 9 330.00000 0.50000 24
766 ACC 10 340.00000 0.66667 24
767 ACC 11 350.00000 0.58333 24
768 ACC 12 360.00000 0.91667 24
769 ACC 13 370.00000 0.95833 24
770 ACC 14 380.00000 0.83333 24
771 ACC 15 390.00000 0.75000 24
772 REMD scatter time= 0.000000000000000E+000
773 REMD exchange time= 7.812500000000000E-003
774 Velocities reset to random values, time 121999.80
775 Velocities reset to random values, time 123999.80
776 Velocities reset to random values, time 125999.80
777 Velocities reset to random values, time 127999.80
778 Velocities reset to random values, time 129999.80
779 Velocities reset to random values, time 131999.80
780 Velocities reset to random values, time 133999.80
781 Velocities reset to random values, time 135999.80
782 Velocities reset to random values, time 137999.80
783 Velocities reset to random values, time 139999.80
784 REMD synchro at 700000
785 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
787 REMD gather times= 284.132812500000 0.000000000000000E+000
788 REMD writing rst time= 3.906250000000000E-003
789 REMD writing traj time= 3.906250000000000E-003
791 ACC 1 250.00000 0.53571 28
792 ACC 2 260.00000 0.64286 28
793 ACC 3 270.00000 0.46429 28
794 ACC 4 280.00000 0.42857 28
795 ACC 5 290.00000 0.57143 28
796 ACC 6 300.00000 0.64286 28
797 ACC 7 310.00000 0.64286 28
798 ACC 8 320.00000 0.57143 28
799 ACC 9 330.00000 0.53571 28
800 ACC 10 340.00000 0.67857 28
801 ACC 11 350.00000 0.57143 28
802 ACC 12 360.00000 0.92857 28
803 ACC 13 370.00000 0.96429 28
804 ACC 14 380.00000 0.85714 28
805 ACC 15 390.00000 0.71429 28
806 REMD scatter time= 0.000000000000000E+000
807 REMD exchange time= 7.812500000000000E-003
808 Velocities reset to random values, time 141999.80
809 Velocities reset to random values, time 143999.80
810 Velocities reset to random values, time 145999.80
811 Velocities reset to random values, time 147999.80
812 Velocities reset to random values, time 149999.80
813 Velocities reset to random values, time 151999.80
814 Velocities reset to random values, time 153999.80
815 Velocities reset to random values, time 155999.80
816 Velocities reset to random values, time 157999.80
817 Velocities reset to random values, time 159999.80
818 REMD synchro at 800000
819 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
821 REMD gather times= 324.800781250000 0.000000000000000E+000
822 REMD writing rst time= 3.906250000000000E-003
823 REMD writing traj time= 3.906250000000000E-003
825 ACC 1 250.00000 0.50000 32
826 ACC 2 260.00000 0.56250 32
827 ACC 3 270.00000 0.40625 32
828 ACC 4 280.00000 0.46875 32
829 ACC 5 290.00000 0.53125 32
830 ACC 6 300.00000 0.62500 32
831 ACC 7 310.00000 0.62500 32
832 ACC 8 320.00000 0.59375 32
833 ACC 9 330.00000 0.50000 32
834 ACC 10 340.00000 0.65625 32
835 ACC 11 350.00000 0.62500 32
836 ACC 12 360.00000 0.90625 32
837 ACC 13 370.00000 0.96875 32
838 ACC 14 380.00000 0.81250 32
839 ACC 15 390.00000 0.75000 32
840 REMD scatter time= 0.000000000000000E+000
841 REMD exchange time= 7.812500000000000E-003
842 Velocities reset to random values, time 161999.80
843 Velocities reset to random values, time 163999.80
844 Velocities reset to random values, time 165999.80
845 Velocities reset to random values, time 167999.80
846 Velocities reset to random values, time 169999.80
847 Velocities reset to random values, time 171999.80
848 Velocities reset to random values, time 173999.80
849 Velocities reset to random values, time 175999.80
850 Velocities reset to random values, time 177999.80
851 Velocities reset to random values, time 179999.80
852 REMD synchro at 900000
853 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
855 REMD gather times= 365.562500000000 0.000000000000000E+000
856 REMD writing rst time= 3.906250000000000E-003
857 REMD writing traj time= 3.906250000000000E-003
859 ACC 1 250.00000 0.47222 36
860 ACC 2 260.00000 0.58333 36
861 ACC 3 270.00000 0.41667 36
862 ACC 4 280.00000 0.50000 36
863 ACC 5 290.00000 0.55556 36
864 ACC 6 300.00000 0.61111 36
865 ACC 7 310.00000 0.55556 36
866 ACC 8 320.00000 0.63889 36
867 ACC 9 330.00000 0.50000 36
868 ACC 10 340.00000 0.66667 36
869 ACC 11 350.00000 0.61111 36
870 ACC 12 360.00000 0.91667 36
871 ACC 13 370.00000 0.91667 36
872 ACC 14 380.00000 0.80556 36
873 ACC 15 390.00000 0.75000 36
874 REMD scatter time= 0.000000000000000E+000
875 REMD exchange time= 7.812500000000000E-003
876 Velocities reset to random values, time 181999.80
877 Velocities reset to random values, time 183999.80
878 Velocities reset to random values, time 185999.80
879 Velocities reset to random values, time 187999.80
880 Velocities reset to random values, time 189999.80
881 Velocities reset to random values, time 191999.80
882 Velocities reset to random values, time 193999.80
883 Velocities reset to random values, time 195999.80
884 Velocities reset to random values, time 197999.80
885 Velocities reset to random values, time 199999.80
886 REMD synchro at 1000000
887 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
889 writing restart at the end of run
892 =================================== Timing ===================================
894 MD calculations setup: 1.56250E-02
895 Energy & gradient evaluation: 3.67648E+02
896 Stochastic MD setup: 0.00000E+00
897 Stochastic MD step setup: 0.00000E+00
898 MD steps: 4.06250E+02
901 ============================ End of MD calculation ===========================
902 CG processor 0 is finishing work.
903 Total wall clock time 406.296875000000 sec