1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1L2Y_MREMD.inp
5 Output file : 1L2Y_MREMD.out_GB000
7 Sidechain potential file :
8 /users/pk376/unres-git/unres/PARAM/scinter_GB.parm
9 SCp potential file : /users/pk376/unres-git/unres/PARAM/scp.parm
10 Electrostatic potential file :
11 /users/pk376/unres-git/unres/PARAM/electr_631Gdp.parm
12 Cumulant coefficient file :
13 /users/pk376/unres-git/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
14 Torsional parameter file :
15 /users/pk376/unres-git/unres/PARAM/torsion_631Gdp.parm
16 Double torsional parameter file :
17 /users/pk376/unres-git/unres/PARAM/torsion_double_631Gdp.parm
18 SCCOR parameter file : /users/pk376/unres-git/unres/PARAM/sccor_pdb_shelly.dat
19 Bond & inertia constant file :
20 /users/pk376/unres-git/unres/PARAM/bond_AM1.parm
21 Bending parameter file :
22 /users/pk376/unres-git/unres/PARAM/theta_abinitio.parm
23 Rotamer parameter file :
24 /users/pk376/unres-git/unres/PARAM/rotamers_AM1_aura.10022007.parm
26 /users/pk376/unres-git/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 Mon Jul 23 17:44:56 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 32
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 32 time before 1.562500000000000E-002
309 i2rep 1 1 2 2 3 3 4 4 5 5
310 6 6 7 7 8 8 9 9 10 10 11
311 11 12 12 13 13 14 14 15 15 16 16
312 i2set 1 1 1 1 1 1 1 1 1 1
313 1 1 1 1 1 1 1 1 1 1 1
314 1 1 1 1 1 1 1 1 1 1 1
315 i,j,il,il1,i_index(i,j,il,il1)
381 REMD Temperature: 250.00000
382 ====================MD calculation start====================
383 Initial velocities randomly generated
385 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000
386 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
387 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619
388 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528
389 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991
390 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426
391 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072
392 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136
393 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398
394 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194
395 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819
396 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000
397 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000
398 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181
399 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927
400 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988
401 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000
402 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353
403 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480
404 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718
405 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591
406 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044
407 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
408 Calling the zero-angular momentum subroutine
409 vcm right after adjustment:
410 2.286804207044001E-017 1.061730524699000E-017 -3.266863152920001E-018
413 alpha-carbon coordinates centroid coordinates
415 D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
416 ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044
417 LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795
418 TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147
419 ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530
420 GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291
421 TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994
422 LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795
423 LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786
424 ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078
425 GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000
426 GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000
427 PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456
428 SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587
429 SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587
430 GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000
431 ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767
432 PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456
433 PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456
434 PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456
435 SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587
436 D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000
438 Geometry of the virtual chain.
439 Res d Theta Gamma Dsc Alpha Beta
440 D 1 0.000 0.000 0.000 0.000 0.000 0.000
441 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
442 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
443 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
444 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
445 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
446 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
447 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
448 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
449 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
450 GLY 11 3.800 90.000 180.000 0.000 180.000 180.000
451 GLY 12 3.800 90.000 180.000 0.000 180.000 180.000
452 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
453 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
454 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
455 GLY 16 3.800 90.000 180.000 0.000 180.000 180.000
456 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
457 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
458 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
459 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
460 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
461 D 22 3.800 90.000 180.000 0.000 180.000 180.000
462 Potential energy and its components
464 Virtual-chain energies:
466 EVDW= -1.947821E+01 WEIGHT= 1.000000D+00 (SC-SC)
467 EVDW2= 2.387106E+01 WEIGHT= 1.233150D+00 (SC-p)
468 EES= -7.520330E+00 WEIGHT= 9.459849D-01 (p-p)
469 EVDWPP= -2.624923E+01 WEIGHT= 2.317300D-01 (p-p VDW)
470 ESTR= 1.118676E+02 WEIGHT= 1.000000D+00 (stretching)
471 EBE= -1.933948E+01 WEIGHT= 6.295400D-01 (bending)
472 ESC= 8.868295E+01 WEIGHT= 1.055400D-01 (SC local)
473 ETORS= 2.664535E-15 WEIGHT= 2.064020D+00 (torsional)
474 ETORSD= -2.547586E+00 WEIGHT= 1.555350D+00 (double torsional)
475 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
476 ECORR4= -4.501075E+00 WEIGHT= 2.541120D-01 (multi-body)
477 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
478 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
479 EELLO= 2.197932E+01 WEIGHT= 4.590562D-01 (electrostatic-local)
480 ETURN3= -1.258124E+00 WEIGHT= 1.724339D+00 (turns, 3rd order)
481 ETURN4= 9.498513E+00 WEIGHT= 8.554124D-01 (turns, 4th order)
482 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
483 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
484 EDIHC= 0.000000E+00 (dihedral angle constraints)
485 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
486 UCONST= 0.000000E+00 (Constraint energy)
487 ETOT= 1.167531E+02 (total)
490 Kinetic energy 2.63515E+01
491 potential energy 1.16753E+02
492 total energy 1.43105E+02
494 maximum acceleration 4.85077E+00
496 Setup time 1.953125000000000E-002
497 Velocities reset to random values, time 1999.80
498 Velocities reset to random values, time 3999.80
499 Velocities reset to random values, time 5999.80
500 Velocities reset to random values, time 7999.80
501 Velocities reset to random values, time 9999.80
502 Velocities reset to random values, time 11999.80
503 Velocities reset to random values, time 13999.80
504 Velocities reset to random values, time 15999.80
505 Velocities reset to random values, time 17999.80
506 Velocities reset to random values, time 19999.80
507 REMD synchro at 100000
508 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
510 REMD gather times= 40.6640625000000 0.000000000000000E+000
511 REMD writing rst time= 3.906250000000000E-003
512 REMD writing traj time= 3.906250000000000E-003
514 ACC 1 250.00000 1.00000 2
515 ACC 2 260.00000 0.50000 2
516 ACC 3 270.00000 1.00000 2
517 ACC 4 280.00000 1.00000 2
518 ACC 5 290.00000 0.00000 2
519 ACC 6 300.00000 1.00000 2
520 ACC 7 310.00000 1.00000 2
521 ACC 8 320.00000 0.00000 2
522 ACC 9 330.00000 0.50000 2
523 ACC 10 340.00000 0.50000 2
524 ACC 11 350.00000 0.50000 2
525 ACC 12 360.00000 0.50000 2
526 ACC 13 370.00000 1.00000 2
527 ACC 14 380.00000 1.00000 2
528 ACC 15 390.00000 0.50000 2
529 REMD scatter time= 0.000000000000000E+000
530 REMD exchange time= 7.812500000000000E-003
531 Velocities reset to random values, time 21999.80
532 Velocities reset to random values, time 23999.80
533 Velocities reset to random values, time 25999.80
534 Velocities reset to random values, time 27999.80
535 Velocities reset to random values, time 29999.80
536 Velocities reset to random values, time 31999.80
537 Velocities reset to random values, time 33999.80
538 Velocities reset to random values, time 35999.80
539 Velocities reset to random values, time 37999.80
540 Velocities reset to random values, time 39999.80
541 REMD synchro at 200000
542 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
544 REMD gather times= 81.3828125000000 0.000000000000000E+000
545 REMD writing rst time= 3.906250000000000E-003
546 REMD writing traj time= 3.906250000000000E-003
548 ACC 1 250.00000 1.00000 4
549 ACC 2 260.00000 0.25000 4
550 ACC 3 270.00000 0.75000 4
551 ACC 4 280.00000 1.00000 4
552 ACC 5 290.00000 0.25000 4
553 ACC 6 300.00000 0.50000 4
554 ACC 7 310.00000 0.75000 4
555 ACC 8 320.00000 0.50000 4
556 ACC 9 330.00000 0.75000 4
557 ACC 10 340.00000 0.50000 4
558 ACC 11 350.00000 0.75000 4
559 ACC 12 360.00000 0.50000 4
560 ACC 13 370.00000 0.75000 4
561 ACC 14 380.00000 1.00000 4
562 ACC 15 390.00000 0.75000 4
563 REMD scatter time= 0.000000000000000E+000
564 REMD exchange time= 7.812500000000000E-003
565 Velocities reset to random values, time 41999.80
566 Velocities reset to random values, time 43999.80
567 Velocities reset to random values, time 45999.80
568 Velocities reset to random values, time 47999.80
569 Velocities reset to random values, time 49999.80
570 Velocities reset to random values, time 51999.80
571 Velocities reset to random values, time 53999.80
572 Velocities reset to random values, time 55999.80
573 Velocities reset to random values, time 57999.80
574 Velocities reset to random values, time 59999.80
575 REMD synchro at 300000
576 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
578 REMD gather times= 122.378906250000 0.000000000000000E+000
579 REMD writing rst time= 3.906250000000000E-003
580 REMD writing traj time= 3.906250000000000E-003
582 ACC 1 250.00000 1.00000 6
583 ACC 2 260.00000 0.33333 6
584 ACC 3 270.00000 0.83333 6
585 ACC 4 280.00000 0.83333 6
586 ACC 5 290.00000 0.33333 6
587 ACC 6 300.00000 0.50000 6
588 ACC 7 310.00000 0.66667 6
589 ACC 8 320.00000 0.50000 6
590 ACC 9 330.00000 0.66667 6
591 ACC 10 340.00000 0.66667 6
592 ACC 11 350.00000 0.83333 6
593 ACC 12 360.00000 0.66667 6
594 ACC 13 370.00000 0.66667 6
595 ACC 14 380.00000 1.00000 6
596 ACC 15 390.00000 0.66667 6
597 REMD scatter time= 0.000000000000000E+000
598 REMD exchange time= 7.812500000000000E-003
599 Velocities reset to random values, time 61999.80
600 Velocities reset to random values, time 63999.80
601 Velocities reset to random values, time 65999.80
602 Velocities reset to random values, time 67999.80
603 Velocities reset to random values, time 69999.80
604 Velocities reset to random values, time 71999.80
605 Velocities reset to random values, time 73999.80
606 Velocities reset to random values, time 75999.80
607 Velocities reset to random values, time 77999.80
608 Velocities reset to random values, time 79999.80
609 REMD synchro at 400000
610 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
612 REMD gather times= 163.156250000000 0.000000000000000E+000
613 REMD writing rst time= 3.906250000000000E-003
614 REMD writing traj time= 3.906250000000000E-003
616 ACC 1 250.00000 0.87500 8
617 ACC 2 260.00000 0.37500 8
618 ACC 3 270.00000 0.75000 8
619 ACC 4 280.00000 0.75000 8
620 ACC 5 290.00000 0.50000 8
621 ACC 6 300.00000 0.62500 8
622 ACC 7 310.00000 0.62500 8
623 ACC 8 320.00000 0.62500 8
624 ACC 9 330.00000 0.62500 8
625 ACC 10 340.00000 0.75000 8
626 ACC 11 350.00000 0.75000 8
627 ACC 12 360.00000 0.62500 8
628 ACC 13 370.00000 0.75000 8
629 ACC 14 380.00000 0.87500 8
630 ACC 15 390.00000 0.75000 8
631 REMD scatter time= 0.000000000000000E+000
632 REMD exchange time= 7.812500000000000E-003
633 Velocities reset to random values, time 81999.80
634 Velocities reset to random values, time 83999.80
635 Velocities reset to random values, time 85999.80
636 Velocities reset to random values, time 87999.80
637 Velocities reset to random values, time 89999.80
638 Velocities reset to random values, time 91999.80
639 Velocities reset to random values, time 93999.80
640 Velocities reset to random values, time 95999.80
641 Velocities reset to random values, time 97999.80
642 Velocities reset to random values, time 99999.80
643 REMD synchro at 500000
644 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
646 REMD gather times= 203.988281250000 0.000000000000000E+000
647 REMD writing rst time= 3.906250000000000E-003
648 REMD writing traj time= 3.906250000000000E-003
650 ACC 1 250.00000 0.70000 10
651 ACC 2 260.00000 0.50000 10
652 ACC 3 270.00000 0.60000 10
653 ACC 4 280.00000 0.80000 10
654 ACC 5 290.00000 0.60000 10
655 ACC 6 300.00000 0.60000 10
656 ACC 7 310.00000 0.70000 10
657 ACC 8 320.00000 0.50000 10
658 ACC 9 330.00000 0.60000 10
659 ACC 10 340.00000 0.80000 10
660 ACC 11 350.00000 0.70000 10
661 ACC 12 360.00000 0.70000 10
662 ACC 13 370.00000 0.80000 10
663 ACC 14 380.00000 0.90000 10
664 ACC 15 390.00000 0.80000 10
665 REMD scatter time= 0.000000000000000E+000
666 REMD exchange time= 7.812500000000000E-003
667 Velocities reset to random values, time 101999.80
668 Velocities reset to random values, time 103999.80
669 Velocities reset to random values, time 105999.80
670 Velocities reset to random values, time 107999.80
671 Velocities reset to random values, time 109999.80
672 Velocities reset to random values, time 111999.80
673 Velocities reset to random values, time 113999.80
674 Velocities reset to random values, time 115999.80
675 Velocities reset to random values, time 117999.80
676 Velocities reset to random values, time 119999.80
677 REMD synchro at 600000
678 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
680 REMD gather times= 244.695312500000 0.000000000000000E+000
681 REMD writing rst time= 3.906250000000000E-003
682 REMD writing traj time= 3.906250000000000E-003
684 ACC 1 250.00000 0.75000 12
685 ACC 2 260.00000 0.41667 12
686 ACC 3 270.00000 0.66667 12
687 ACC 4 280.00000 0.75000 12
688 ACC 5 290.00000 0.66667 12
689 ACC 6 300.00000 0.58333 12
690 ACC 7 310.00000 0.75000 12
691 ACC 8 320.00000 0.50000 12
692 ACC 9 330.00000 0.50000 12
693 ACC 10 340.00000 0.66667 12
694 ACC 11 350.00000 0.75000 12
695 ACC 12 360.00000 0.66667 12
696 ACC 13 370.00000 0.83333 12
697 ACC 14 380.00000 0.91667 12
698 ACC 15 390.00000 0.83333 12
699 REMD scatter time= 0.000000000000000E+000
700 REMD exchange time= 7.812500000000000E-003
701 Velocities reset to random values, time 121999.80
702 Velocities reset to random values, time 123999.80
703 Velocities reset to random values, time 125999.80
704 Velocities reset to random values, time 127999.80
705 Velocities reset to random values, time 129999.80
706 Velocities reset to random values, time 131999.80
707 Velocities reset to random values, time 133999.80
708 Velocities reset to random values, time 135999.80
709 Velocities reset to random values, time 137999.80
710 Velocities reset to random values, time 139999.80
711 REMD synchro at 700000
712 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
714 REMD gather times= 285.851562500000 0.000000000000000E+000
715 REMD writing rst time= 3.906250000000000E-003
716 REMD writing traj time= 7.812500000000000E-003
718 ACC 1 250.00000 0.78571 14
719 ACC 2 260.00000 0.50000 14
720 ACC 3 270.00000 0.64286 14
721 ACC 4 280.00000 0.71429 14
722 ACC 5 290.00000 0.71429 14
723 ACC 6 300.00000 0.57143 14
724 ACC 7 310.00000 0.71429 14
725 ACC 8 320.00000 0.50000 14
726 ACC 9 330.00000 0.50000 14
727 ACC 10 340.00000 0.64286 14
728 ACC 11 350.00000 0.78571 14
729 ACC 12 360.00000 0.64286 14
730 ACC 13 370.00000 0.85714 14
731 ACC 14 380.00000 0.92857 14
732 ACC 15 390.00000 0.71429 14
733 REMD scatter time= 0.000000000000000E+000
734 REMD exchange time= 1.171875000000000E-002
735 Velocities reset to random values, time 141999.80
736 Velocities reset to random values, time 143999.80
737 Velocities reset to random values, time 145999.80
738 Velocities reset to random values, time 147999.80
739 Velocities reset to random values, time 149999.80
740 Velocities reset to random values, time 151999.80
741 Velocities reset to random values, time 153999.80
742 Velocities reset to random values, time 155999.80
743 Velocities reset to random values, time 157999.80
744 Velocities reset to random values, time 159999.80
745 REMD synchro at 800000
746 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
748 REMD gather times= 328.003906250000 0.000000000000000E+000
749 REMD writing rst time= 3.906250000000000E-003
750 REMD writing traj time= 3.906250000000000E-003
752 ACC 1 250.00000 0.81250 16
753 ACC 2 260.00000 0.43750 16
754 ACC 3 270.00000 0.68750 16
755 ACC 4 280.00000 0.75000 16
756 ACC 5 290.00000 0.62500 16
757 ACC 6 300.00000 0.62500 16
758 ACC 7 310.00000 0.62500 16
759 ACC 8 320.00000 0.56250 16
760 ACC 9 330.00000 0.43750 16
761 ACC 10 340.00000 0.68750 16
762 ACC 11 350.00000 0.75000 16
763 ACC 12 360.00000 0.68750 16
764 ACC 13 370.00000 0.87500 16
765 ACC 14 380.00000 0.93750 16
766 ACC 15 390.00000 0.75000 16
767 REMD scatter time= 0.000000000000000E+000
768 REMD exchange time= 7.812500000000000E-003
769 Velocities reset to random values, time 161999.80
770 Velocities reset to random values, time 163999.80
771 Velocities reset to random values, time 165999.80
772 Velocities reset to random values, time 167999.80
773 Velocities reset to random values, time 169999.80
774 Velocities reset to random values, time 171999.80
775 Velocities reset to random values, time 173999.80
776 Velocities reset to random values, time 175999.80
777 Velocities reset to random values, time 177999.80
778 Velocities reset to random values, time 179999.80
779 REMD synchro at 900000
780 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
782 REMD gather times= 368.871093750000 0.000000000000000E+000
783 REMD writing rst time= 3.906250000000000E-003
784 REMD writing traj time= 3.906250000000000E-003
786 ACC 1 250.00000 0.77778 18
787 ACC 2 260.00000 0.38889 18
788 ACC 3 270.00000 0.66667 18
789 ACC 4 280.00000 0.66667 18
790 ACC 5 290.00000 0.55556 18
791 ACC 6 300.00000 0.61111 18
792 ACC 7 310.00000 0.61111 18
793 ACC 8 320.00000 0.61111 18
794 ACC 9 330.00000 0.38889 18
795 ACC 10 340.00000 0.72222 18
796 ACC 11 350.00000 0.72222 18
797 ACC 12 360.00000 0.72222 18
798 ACC 13 370.00000 0.83333 18
799 ACC 14 380.00000 0.88889 18
800 ACC 15 390.00000 0.77778 18
801 REMD scatter time= 0.000000000000000E+000
802 REMD exchange time= 7.812500000000000E-003
803 Velocities reset to random values, time 181999.80
804 Velocities reset to random values, time 183999.80
805 Velocities reset to random values, time 185999.80
806 Velocities reset to random values, time 187999.80
807 Velocities reset to random values, time 189999.80
808 Velocities reset to random values, time 191999.80
809 Velocities reset to random values, time 193999.80
810 Velocities reset to random values, time 195999.80
811 Velocities reset to random values, time 197999.80
812 Velocities reset to random values, time 199999.80
813 REMD synchro at 1000000
814 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
816 writing restart at the end of run
819 =================================== Timing ===================================
821 MD calculations setup: 3.90625E-03
822 Energy & gradient evaluation: 3.71664E+02
823 Stochastic MD setup: 0.00000E+00
824 Stochastic MD step setup: 0.00000E+00
825 MD steps: 4.10406E+02
828 ============================ End of MD calculation ===========================
829 CG processor 0 is finishing work.
830 Total wall clock time 410.425781250000 sec