1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1L2Y_REMD.inp
5 Output file : 1L2Y_REMD.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
96 Langevin dynamics calculation with direct integration of Langevin equations
98 Temperature: 300.00000
99 Viscosity of the solvent: 0.89040
100 Radius of solvent molecule: 1.40000
101 Scaling factor of the friction forces: 0.02000
102 Eta of the solvent in natural units: 49.27846
104 Radii of site types and friction coefficients and std's of stochastic forces of fully exposed sites
106 p 2.50 3.84372 4.78549
107 CYS 5.00 6.30764 6.13033
108 MET 6.20 7.49033 6.68037
109 PHE 6.80 8.08167 6.93906
110 ILE 6.20 7.49033 6.68037
111 LEU 6.30 7.58888 6.72418
112 VAL 5.80 7.09610 6.50220
113 TRP 7.20 8.47589 7.10629
114 TYR 6.90 8.18022 6.98124
115 ALA 4.60 5.91342 5.93567
116 GLY 3.80 5.12496 5.52580
117 THR 5.60 6.89898 6.41125
118 SER 4.80 6.11053 6.03378
119 GLN 6.10 7.39177 6.63628
120 ASN 5.70 6.99754 6.45688
121 GLU 6.10 7.39177 6.63628
122 ASP 5.60 6.89898 6.41125
123 HIS 6.20 7.49033 6.68037
124 ARG 6.80 8.08167 6.93906
125 LYS 6.30 7.58888 6.72418
126 PRO 5.60 6.89898 6.41125
128 ============================== End of MD run setup =============================
136 tlist 250.000000000000 260.000000000000 270.000000000000
137 280.000000000000 290.000000000000 300.000000000000
138 310.000000000000 320.000000000000 330.000000000000
139 340.000000000000 350.000000000000 360.000000000000
140 370.000000000000 380.000000000000 390.000000000000
145 Total number of replicas 16
147 ============================== End of REMD run setup =============================
150 Energy-term weights (unscaled):
152 WSCC= 1.000000 (SC-SC)
153 WSCP= 1.233150 (SC-p)
154 WELEC= 0.844760 (p-p electr)
155 WVDWPP= 0.231730 (p-p VDW)
156 WBOND= 1.000000 (stretching)
157 WANG= 0.629540 (bending)
158 WSCLOC= 0.105540 (SC local)
159 WTOR= 1.843160 (torsional)
160 WTORD= 1.265710 (double torsional)
161 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
162 WEL_LOC= 0.373570 (multi-body 3-rd order)
163 WCORR4= 0.192120 (multi-body 4th order)
164 WCORR5= 0.000000 (multi-body 5th order)
165 WCORR6= 0.000000 (multi-body 6th order)
166 WSCCOR= 0.000000 (back-scloc correlation)
167 WTURN3= 1.403230 (turns, 3rd order)
168 WTURN4= 0.646730 (turns, 4th order)
169 WTURN6= 0.000000 (turns, 6th order)
171 Hydrogen-bonding correlation between contact pairs of peptide groups
173 Scaling factor of 1,4 SC-p interactions: 0.400
174 General scaling factor of SC-p interactions: 1.000
176 Energy-term weights (scaled):
178 WSCC= 1.000000 (SC-SC)
179 WSCP= 1.233150 (SC-p)
180 WELEC= 0.844760 (p-p electr)
181 WVDWPP= 0.231730 (p-p VDW)
182 WBOND= 1.000000 (stretching)
183 WANG= 0.629540 (bending)
184 WSCLOC= 0.105540 (SC local)
185 WTOR= 1.843160 (torsional)
186 WTORD= 1.265710 (double torsional)
187 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
188 WEL_LOC= 0.373570 (multi-body 3-rd order)
189 WCORR4= 0.192120 (multi-body 4th order)
190 WCORR5= 0.000000 (multi-body 5th order)
191 WCORR6= 0.000000 (multi-body 6th order)
192 WSCCOR= 0.000000 (back-scloc correlatkion)
193 WTURN3= 1.403230 (turns, 3rd order)
194 WTURN4= 0.646730 (turns, 4th order)
195 WTURN6= 0.000000 (turns, 6th order)
196 Reference temperature for weights calculation: 300.000000000000
197 Parameters of the SS-bond potential:
198 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
199 11.0000000000000 AKCT 12.0000000000000
200 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
202 EBR -5.50000000000000
203 PDB data will be read from file ../../../1L2Y.pdb
205 Backbone and SC coordinates as read from the PDB
206 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051
207 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437
208 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850
209 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
210 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074
211 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853
212 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
213 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799
214 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146
215 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676
216 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593
217 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723
218 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058
219 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675
220 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546
221 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870
222 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986
223 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688
224 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856
225 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430
226 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488
227 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754
228 nsup= 20 nstart_sup= 2
252 Boundaries in phi angle sampling:
276 nsup= 20 nstart_sup= 2 nstart_seq= 2
277 NZ_START= 2 NZ_END= 21
279 Contact order: 0.308441558441558
280 Shifting contacts: 2 2
295 Extended chain initial geometry.
297 Geometry of the virtual chain.
298 Res d Theta Gamma Dsc Alpha Beta
299 D 1 0.000 0.000 0.000 0.000 0.000 0.000
300 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
301 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
302 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
303 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
304 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
305 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
306 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
307 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
308 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
309 GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000
310 GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000
311 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
312 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
313 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
314 GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000
315 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
316 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
317 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
318 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
319 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
320 D 22 3.800 90.000 180.000 0.000 0.000 0.000
323 ********************************************************************************
324 Processor 0: end reading molecular data.
325 ********************************************************************************
328 Replica exchange molecular dynamics (REMD) calculation.
330 ********************************************************************************
334 MREMD 16 time before 2.343750000000000E-002
336 i2rep 1 2 3 4 5 6 7 8 9 10
338 i2set 1 1 1 1 1 1 1 1 1 1
340 i,j,il,il1,i_index(i,j,il,il1)
374 REMD Temperature: 250.00000
375 ====================MD calculation start====================
376 Initial velocities randomly generated
378 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000
379 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
380 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619
381 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528
382 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991
383 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426
384 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072
385 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136
386 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398
387 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194
388 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819
389 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000
390 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000
391 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181
392 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927
393 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988
394 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000
395 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353
396 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480
397 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718
398 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591
399 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044
400 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
401 Calling the zero-angular momentum subroutine
402 vcm right after adjustment:
403 2.286804207044001E-017 1.061730524699000E-017 -3.266863152920001E-018
406 alpha-carbon coordinates centroid coordinates
408 D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
409 ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044
410 LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795
411 TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147
412 ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530
413 GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291
414 TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994
415 LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795
416 LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786
417 ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078
418 GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000
419 GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000
420 PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456
421 SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587
422 SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587
423 GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000
424 ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767
425 PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456
426 PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456
427 PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456
428 SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587
429 D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000
431 Geometry of the virtual chain.
432 Res d Theta Gamma Dsc Alpha Beta
433 D 1 0.000 0.000 0.000 0.000 0.000 0.000
434 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
435 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
436 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
437 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
438 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
439 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
440 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
441 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
442 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
443 GLY 11 3.800 90.000 180.000 0.000 180.000 180.000
444 GLY 12 3.800 90.000 180.000 0.000 180.000 180.000
445 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
446 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
447 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
448 GLY 16 3.800 90.000 180.000 0.000 180.000 180.000
449 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
450 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
451 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
452 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
453 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
454 D 22 3.800 90.000 180.000 0.000 180.000 180.000
455 Potential energy and its components
457 Virtual-chain energies:
459 EVDW= -1.947821E+01 WEIGHT= 1.000000D+00 (SC-SC)
460 EVDW2= 2.387106E+01 WEIGHT= 1.233150D+00 (SC-p)
461 EES= -7.520330E+00 WEIGHT= 9.459849D-01 (p-p)
462 EVDWPP= -2.624923E+01 WEIGHT= 2.317300D-01 (p-p VDW)
463 ESTR= 1.118676E+02 WEIGHT= 1.000000D+00 (stretching)
464 EBE= -1.933948E+01 WEIGHT= 6.295400D-01 (bending)
465 ESC= 8.868295E+01 WEIGHT= 1.055400D-01 (SC local)
466 ETORS= 2.664535E-15 WEIGHT= 2.064020D+00 (torsional)
467 ETORSD= -2.547586E+00 WEIGHT= 1.555350D+00 (double torsional)
468 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
469 ECORR4= -4.501075E+00 WEIGHT= 2.541120D-01 (multi-body)
470 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
471 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
472 EELLO= 2.197932E+01 WEIGHT= 4.590562D-01 (electrostatic-local)
473 ETURN3= -1.258124E+00 WEIGHT= 1.724339D+00 (turns, 3rd order)
474 ETURN4= 9.498513E+00 WEIGHT= 8.554124D-01 (turns, 4th order)
475 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
476 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
477 EDIHC= 0.000000E+00 (dihedral angle constraints)
478 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
479 UCONST= 0.000000E+00 (Constraint energy)
480 ETOT= 1.167531E+02 (total)
483 Kinetic energy 2.63515E+01
484 potential energy 1.16753E+02
485 total energy 1.43105E+02
487 maximum acceleration 4.85077E+00
489 Setup time 2.734375000000000E-002
490 REMD synchro at 100000
491 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
493 REMD gather times= 44.7226562500000 0.000000000000000E+000
494 REMD writing rst time= 3.906250000000000E-003
495 REMD writing traj time= 3.906250000000000E-003
497 ACC 1 250.00000 1.00000 1
498 ACC 2 260.00000 0.00000 1
499 ACC 3 270.00000 1.00000 1
500 ACC 4 280.00000 1.00000 1
501 ACC 5 290.00000 1.00000 1
502 ACC 6 300.00000 0.00000 1
503 ACC 7 310.00000 1.00000 1
504 ACC 8 320.00000 1.00000 1
505 ACC 9 330.00000 0.00000 1
506 ACC 10 340.00000 1.00000 1
507 ACC 11 350.00000 1.00000 1
508 ACC 12 360.00000 1.00000 1
509 ACC 13 370.00000 1.00000 1
510 ACC 14 380.00000 1.00000 1
511 ACC 15 390.00000 0.00000 1
512 REMD scatter time= 0.000000000000000E+000
513 REMD exchange time= 7.812500000000000E-003
514 REMD synchro at 200000
515 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
517 REMD gather times= 90.3281250000000 0.000000000000000E+000
518 REMD writing rst time= 3.906250000000000E-003
519 REMD writing traj time= 3.906250000000000E-003
521 ACC 1 250.00000 0.50000 2
522 ACC 2 260.00000 0.50000 2
523 ACC 3 270.00000 1.00000 2
524 ACC 4 280.00000 1.00000 2
525 ACC 5 290.00000 1.00000 2
526 ACC 6 300.00000 0.00000 2
527 ACC 7 310.00000 1.00000 2
528 ACC 8 320.00000 1.00000 2
529 ACC 9 330.00000 0.00000 2
530 ACC 10 340.00000 0.50000 2
531 ACC 11 350.00000 0.50000 2
532 ACC 12 360.00000 1.00000 2
533 ACC 13 370.00000 0.50000 2
534 ACC 14 380.00000 1.00000 2
535 ACC 15 390.00000 0.50000 2
536 REMD scatter time= 0.000000000000000E+000
537 REMD exchange time= 7.812500000000000E-003
538 acceleration/energy drift too large 6.85181695692774
539 23.1376579230641 split increased to 2 itime 229682
541 acceleration/energy drift too large 3.90945739804247
542 12.5526726889602 split increased to 2 itime 238078
544 REMD synchro at 300000
545 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
547 REMD gather times= 135.515625000000 0.000000000000000E+000
548 REMD writing rst time= 3.906250000000000E-003
549 REMD writing traj time= 0.000000000000000E+000
551 ACC 1 250.00000 0.66667 3
552 ACC 2 260.00000 0.66667 3
553 ACC 3 270.00000 0.66667 3
554 ACC 4 280.00000 0.66667 3
555 ACC 5 290.00000 0.66667 3
556 ACC 6 300.00000 0.33333 3
557 ACC 7 310.00000 1.00000 3
558 ACC 8 320.00000 0.66667 3
559 ACC 9 330.00000 0.33333 3
560 ACC 10 340.00000 0.66667 3
561 ACC 11 350.00000 0.66667 3
562 ACC 12 360.00000 1.00000 3
563 ACC 13 370.00000 0.66667 3
564 ACC 14 380.00000 1.00000 3
565 ACC 15 390.00000 0.66667 3
566 REMD scatter time= 0.000000000000000E+000
567 REMD exchange time= 3.906250000000000E-003
568 acceleration/energy drift too large 2.65098451791479
569 10.7752851343805 split increased to 2 itime 369331
571 REMD synchro at 400000
572 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
574 REMD gather times= 181.101562500000 0.000000000000000E+000
575 REMD writing rst time= 0.000000000000000E+000
576 REMD writing traj time= 3.906250000000000E-003
578 ACC 1 250.00000 0.75000 4
579 ACC 2 260.00000 0.50000 4
580 ACC 3 270.00000 0.75000 4
581 ACC 4 280.00000 0.75000 4
582 ACC 5 290.00000 0.50000 4
583 ACC 6 300.00000 0.50000 4
584 ACC 7 310.00000 1.00000 4
585 ACC 8 320.00000 0.50000 4
586 ACC 9 330.00000 0.25000 4
587 ACC 10 340.00000 0.75000 4
588 ACC 11 350.00000 0.75000 4
589 ACC 12 360.00000 1.00000 4
590 ACC 13 370.00000 0.75000 4
591 ACC 14 380.00000 1.00000 4
592 ACC 15 390.00000 0.75000 4
593 REMD scatter time= 0.000000000000000E+000
594 REMD exchange time= 3.906250000000000E-003
595 REMD synchro at 500000
596 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
598 REMD gather times= 226.550781250000 0.000000000000000E+000
599 REMD writing rst time= 3.906250000000000E-003
600 REMD writing traj time= 0.000000000000000E+000
602 ACC 1 250.00000 0.60000 5
603 ACC 2 260.00000 0.40000 5
604 ACC 3 270.00000 0.80000 5
605 ACC 4 280.00000 0.60000 5
606 ACC 5 290.00000 0.60000 5
607 ACC 6 300.00000 0.60000 5
608 ACC 7 310.00000 1.00000 5
609 ACC 8 320.00000 0.40000 5
610 ACC 9 330.00000 0.20000 5
611 ACC 10 340.00000 0.80000 5
612 ACC 11 350.00000 0.60000 5
613 ACC 12 360.00000 1.00000 5
614 ACC 13 370.00000 0.60000 5
615 ACC 14 380.00000 1.00000 5
616 ACC 15 390.00000 0.80000 5
617 REMD scatter time= 0.000000000000000E+000
618 REMD exchange time= 3.906250000000000E-003
619 REMD synchro at 600000
620 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
622 REMD gather times= 273.847656250000 0.000000000000000E+000
623 REMD writing rst time= 3.906250000000000E-003
624 REMD writing traj time= 0.000000000000000E+000
626 ACC 1 250.00000 0.66667 6
627 ACC 2 260.00000 0.50000 6
628 ACC 3 270.00000 0.66667 6
629 ACC 4 280.00000 0.50000 6
630 ACC 5 290.00000 0.50000 6
631 ACC 6 300.00000 0.66667 6
632 ACC 7 310.00000 1.00000 6
633 ACC 8 320.00000 0.33333 6
634 ACC 9 330.00000 0.33333 6
635 ACC 10 340.00000 0.83333 6
636 ACC 11 350.00000 0.66667 6
637 ACC 12 360.00000 0.83333 6
638 ACC 13 370.00000 0.50000 6
639 ACC 14 380.00000 1.00000 6
640 ACC 15 390.00000 0.83333 6
641 REMD scatter time= 0.000000000000000E+000
642 REMD exchange time= 3.906250000000000E-003
643 REMD synchro at 700000
644 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
646 REMD gather times= 319.582031250000 0.000000000000000E+000
647 REMD writing rst time= 3.906250000000000E-003
648 REMD writing traj time= 0.000000000000000E+000
650 ACC 1 250.00000 0.71429 7
651 ACC 2 260.00000 0.57143 7
652 ACC 3 270.00000 0.71429 7
653 ACC 4 280.00000 0.42857 7
654 ACC 5 290.00000 0.57143 7
655 ACC 6 300.00000 0.71429 7
656 ACC 7 310.00000 0.85714 7
657 ACC 8 320.00000 0.28571 7
658 ACC 9 330.00000 0.42857 7
659 ACC 10 340.00000 0.71429 7
660 ACC 11 350.00000 0.71429 7
661 ACC 12 360.00000 0.85714 7
662 ACC 13 370.00000 0.57143 7
663 ACC 14 380.00000 1.00000 7
664 ACC 15 390.00000 0.85714 7
665 REMD scatter time= 0.000000000000000E+000
666 REMD exchange time= 3.906250000000000E-003
667 REMD synchro at 800000
668 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
670 REMD gather times= 365.500000000000 0.000000000000000E+000
671 REMD writing rst time= 3.906250000000000E-003
672 REMD writing traj time= 3.906250000000000E-003
674 ACC 1 250.00000 0.62500 8
675 ACC 2 260.00000 0.50000 8
676 ACC 3 270.00000 0.75000 8
677 ACC 4 280.00000 0.37500 8
678 ACC 5 290.00000 0.50000 8
679 ACC 6 300.00000 0.75000 8
680 ACC 7 310.00000 0.87500 8
681 ACC 8 320.00000 0.25000 8
682 ACC 9 330.00000 0.50000 8
683 ACC 10 340.00000 0.62500 8
684 ACC 11 350.00000 0.75000 8
685 ACC 12 360.00000 0.87500 8
686 ACC 13 370.00000 0.62500 8
687 ACC 14 380.00000 1.00000 8
688 ACC 15 390.00000 0.87500 8
689 REMD scatter time= 0.000000000000000E+000
690 REMD exchange time= 7.812500000000000E-003
691 REMD synchro at 900000
692 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
694 REMD gather times= 414.050781250000 0.000000000000000E+000
695 REMD writing rst time= 3.906250000000000E-003
696 REMD writing traj time= 3.906250000000000E-003
698 ACC 1 250.00000 0.55556 9
699 ACC 2 260.00000 0.55556 9
700 ACC 3 270.00000 0.66667 9
701 ACC 4 280.00000 0.33333 9
702 ACC 5 290.00000 0.55556 9
703 ACC 6 300.00000 0.77778 9
704 ACC 7 310.00000 0.88889 9
705 ACC 8 320.00000 0.22222 9
706 ACC 9 330.00000 0.55556 9
707 ACC 10 340.00000 0.66667 9
708 ACC 11 350.00000 0.66667 9
709 ACC 12 360.00000 0.88889 9
710 ACC 13 370.00000 0.66667 9
711 ACC 14 380.00000 1.00000 9
712 ACC 15 390.00000 0.77778 9
713 REMD scatter time= 0.000000000000000E+000
714 REMD exchange time= 7.812500000000000E-003
715 REMD synchro at 1000000
716 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
718 writing restart at the end of run
721 =================================== Timing ===================================
723 MD calculations setup: 3.90625E-03
724 Energy & gradient evaluation: 3.78219E+02
725 Stochastic MD setup: 0.00000E+00
726 Stochastic MD step setup: 0.00000E+00
727 MD steps: 4.59512E+02
730 ============================ End of MD calculation ===========================
731 CG processor 0 is finishing work.
732 Total wall clock time 459.539062500000 sec