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: 0.10000 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 Nose-Hoover bath calculation
96 Mol.Phys. 87 1117 (1996) Martyna et al.
97 NVT-XI-RESPA algorithm
98 Temperature: 300.00000
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 16
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 16 time before 1.953125000000000E-002
309 i2rep 1 2 3 4 5 6 7 8 9 10
311 i2set 1 1 1 1 1 1 1 1 1 1
313 i,j,il,il1,i_index(i,j,il,il1)
347 REMD Temperature: 250.00000
348 ====================MD calculation start====================
349 Initial velocities randomly generated
351 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000
352 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
353 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619
354 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528
355 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991
356 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426
357 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072
358 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136
359 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398
360 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194
361 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819
362 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000
363 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000
364 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181
365 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927
366 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988
367 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000
368 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353
369 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480
370 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718
371 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591
372 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044
373 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
374 Calling the zero-angular momentum subroutine
375 vcm right after adjustment:
376 2.286804207044001E-017 1.061730524699000E-017 -3.266863152920001E-018
379 alpha-carbon coordinates centroid coordinates
381 D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
382 ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044
383 LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795
384 TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147
385 ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530
386 GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291
387 TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994
388 LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795
389 LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786
390 ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078
391 GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000
392 GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000
393 PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456
394 SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587
395 SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587
396 GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000
397 ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767
398 PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456
399 PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456
400 PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456
401 SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587
402 D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000
404 Geometry of the virtual chain.
405 Res d Theta Gamma Dsc Alpha Beta
406 D 1 0.000 0.000 0.000 0.000 0.000 0.000
407 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
408 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
409 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
410 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
411 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
412 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
413 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
414 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
415 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
416 GLY 11 3.800 90.000 180.000 0.000 180.000 180.000
417 GLY 12 3.800 90.000 180.000 0.000 180.000 180.000
418 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
419 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
420 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
421 GLY 16 3.800 90.000 180.000 0.000 180.000 180.000
422 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
423 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
424 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
425 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
426 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
427 D 22 3.800 90.000 180.000 0.000 180.000 180.000
429 Potential energy and its components
431 Virtual-chain energies:
433 EVDW= -1.947821E+01 WEIGHT= 1.000000D+00 (SC-SC)
434 EVDW2= 2.387106E+01 WEIGHT= 1.233150D+00 (SC-p)
435 EES= -7.520330E+00 WEIGHT= 9.459849D-01 (p-p)
436 EVDWPP= -2.624923E+01 WEIGHT= 2.317300D-01 (p-p VDW)
437 ESTR= 1.118676E+02 WEIGHT= 1.000000D+00 (stretching)
438 EBE= -1.933948E+01 WEIGHT= 6.295400D-01 (bending)
439 ESC= 8.868295E+01 WEIGHT= 1.055400D-01 (SC local)
440 ETORS= 2.664535E-15 WEIGHT= 2.064020D+00 (torsional)
441 ETORSD= -2.547586E+00 WEIGHT= 1.555350D+00 (double torsional)
442 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
443 ECORR4= -4.501075E+00 WEIGHT= 2.541120D-01 (multi-body)
444 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
445 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
446 EELLO= 2.197932E+01 WEIGHT= 4.590562D-01 (electrostatic-local)
447 ETURN3= -1.258124E+00 WEIGHT= 1.724339D+00 (turns, 3rd order)
448 ETURN4= 9.498513E+00 WEIGHT= 8.554124D-01 (turns, 4th order)
449 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
450 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
451 EDIHC= 0.000000E+00 (dihedral angle constraints)
452 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
453 UCONST= 0.000000E+00 (Constraint energy)
454 ETOT= 1.167531E+02 (total)
457 Kinetic energy 2.63515E+01
458 potential energy 1.16753E+02
459 total energy 1.43105E+02
461 maximum acceleration 4.85077E+00
463 Setup time 2.343750000000000E-002
464 REMD synchro at 100000
465 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
467 REMD gather times= 40.7187500000000 0.000000000000000E+000
468 REMD writing rst time= 3.906250000000000E-003
469 REMD writing traj time= 0.000000000000000E+000
471 ACC 1 250.00000 0.00000 1
472 ACC 2 260.00000 0.00000 1
473 ACC 3 270.00000 1.00000 1
474 ACC 4 280.00000 1.00000 1
475 ACC 5 290.00000 0.00000 1
476 ACC 6 300.00000 0.00000 1
477 ACC 7 310.00000 1.00000 1
478 ACC 8 320.00000 0.00000 1
479 ACC 9 330.00000 0.00000 1
480 ACC 10 340.00000 0.00000 1
481 ACC 11 350.00000 1.00000 1
482 ACC 12 360.00000 0.00000 1
483 ACC 13 370.00000 1.00000 1
484 ACC 14 380.00000 1.00000 1
485 ACC 15 390.00000 1.00000 1
486 REMD scatter time= 0.000000000000000E+000
487 REMD exchange time= 3.906250000000000E-003
488 REMD synchro at 200000
489 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
491 REMD gather times= 81.8632812500000 0.000000000000000E+000
492 REMD writing rst time= 3.906250000000000E-003
493 REMD writing traj time= 3.906250000000000E-003
495 ACC 1 250.00000 0.00000 2
496 ACC 2 260.00000 0.50000 2
497 ACC 3 270.00000 0.50000 2
498 ACC 4 280.00000 1.00000 2
499 ACC 5 290.00000 0.00000 2
500 ACC 6 300.00000 0.50000 2
501 ACC 7 310.00000 0.50000 2
502 ACC 8 320.00000 0.50000 2
503 ACC 9 330.00000 0.00000 2
504 ACC 10 340.00000 0.50000 2
505 ACC 11 350.00000 1.00000 2
506 ACC 12 360.00000 0.00000 2
507 ACC 13 370.00000 1.00000 2
508 ACC 14 380.00000 1.00000 2
509 ACC 15 390.00000 1.00000 2
510 REMD scatter time= 0.000000000000000E+000
511 REMD exchange time= 7.812500000000000E-003
512 REMD synchro at 300000
513 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
515 REMD gather times= 123.097656250000 0.000000000000000E+000
516 REMD writing rst time= 0.000000000000000E+000
517 REMD writing traj time= 3.906250000000000E-003
519 ACC 1 250.00000 0.00000 3
520 ACC 2 260.00000 0.66667 3
521 ACC 3 270.00000 0.66667 3
522 ACC 4 280.00000 0.66667 3
523 ACC 5 290.00000 0.00000 3
524 ACC 6 300.00000 0.66667 3
525 ACC 7 310.00000 0.33333 3
526 ACC 8 320.00000 0.33333 3
527 ACC 9 330.00000 0.33333 3
528 ACC 10 340.00000 0.66667 3
529 ACC 11 350.00000 1.00000 3
530 ACC 12 360.00000 0.00000 3
531 ACC 13 370.00000 1.00000 3
532 ACC 14 380.00000 1.00000 3
533 ACC 15 390.00000 0.66667 3
534 REMD scatter time= 0.000000000000000E+000
535 REMD exchange time= 3.906250000000000E-003
536 REMD synchro at 400000
537 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
539 REMD gather times= 164.328125000000 0.000000000000000E+000
540 REMD writing rst time= 0.000000000000000E+000
541 REMD writing traj time= 3.906250000000000E-003
543 ACC 1 250.00000 0.25000 4
544 ACC 2 260.00000 0.50000 4
545 ACC 3 270.00000 0.75000 4
546 ACC 4 280.00000 0.75000 4
547 ACC 5 290.00000 0.00000 4
548 ACC 6 300.00000 0.75000 4
549 ACC 7 310.00000 0.50000 4
550 ACC 8 320.00000 0.25000 4
551 ACC 9 330.00000 0.50000 4
552 ACC 10 340.00000 0.75000 4
553 ACC 11 350.00000 1.00000 4
554 ACC 12 360.00000 0.00000 4
555 ACC 13 370.00000 1.00000 4
556 ACC 14 380.00000 1.00000 4
557 ACC 15 390.00000 0.75000 4
558 REMD scatter time= 0.000000000000000E+000
559 REMD exchange time= 3.906250000000000E-003
560 REMD synchro at 500000
561 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
563 REMD gather times= 205.671875000000 0.000000000000000E+000
564 REMD writing rst time= 3.906250000000000E-003
565 REMD writing traj time= 3.906250000000000E-003
567 ACC 1 250.00000 0.20000 5
568 ACC 2 260.00000 0.60000 5
569 ACC 3 270.00000 0.60000 5
570 ACC 4 280.00000 0.60000 5
571 ACC 5 290.00000 0.00000 5
572 ACC 6 300.00000 0.80000 5
573 ACC 7 310.00000 0.60000 5
574 ACC 8 320.00000 0.40000 5
575 ACC 9 330.00000 0.40000 5
576 ACC 10 340.00000 0.60000 5
577 ACC 11 350.00000 0.80000 5
578 ACC 12 360.00000 0.20000 5
579 ACC 13 370.00000 1.00000 5
580 ACC 14 380.00000 0.80000 5
581 ACC 15 390.00000 0.60000 5
582 REMD scatter time= 0.000000000000000E+000
583 REMD exchange time= 7.812500000000000E-003
584 REMD synchro at 600000
585 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
587 REMD gather times= 246.761718750000 0.000000000000000E+000
588 REMD writing rst time= 7.812500000000000E-003
589 REMD writing traj time= 0.000000000000000E+000
591 ACC 1 250.00000 0.16667 6
592 ACC 2 260.00000 0.66667 6
593 ACC 3 270.00000 0.50000 6
594 ACC 4 280.00000 0.50000 6
595 ACC 5 290.00000 0.00000 6
596 ACC 6 300.00000 0.66667 6
597 ACC 7 310.00000 0.66667 6
598 ACC 8 320.00000 0.50000 6
599 ACC 9 330.00000 0.50000 6
600 ACC 10 340.00000 0.50000 6
601 ACC 11 350.00000 0.83333 6
602 ACC 12 360.00000 0.16667 6
603 ACC 13 370.00000 1.00000 6
604 ACC 14 380.00000 0.83333 6
605 ACC 15 390.00000 0.66667 6
606 REMD scatter time= 0.000000000000000E+000
607 REMD exchange time= 7.812500000000000E-003
608 REMD synchro at 700000
609 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
611 REMD gather times= 287.773437500000 0.000000000000000E+000
612 REMD writing rst time= 0.000000000000000E+000
613 REMD writing traj time= 3.906250000000000E-003
615 ACC 1 250.00000 0.28571 7
616 ACC 2 260.00000 0.71429 7
617 ACC 3 270.00000 0.42857 7
618 ACC 4 280.00000 0.57143 7
619 ACC 5 290.00000 0.14286 7
620 ACC 6 300.00000 0.57143 7
621 ACC 7 310.00000 0.71429 7
622 ACC 8 320.00000 0.57143 7
623 ACC 9 330.00000 0.57143 7
624 ACC 10 340.00000 0.42857 7
625 ACC 11 350.00000 0.85714 7
626 ACC 12 360.00000 0.28571 7
627 ACC 13 370.00000 1.00000 7
628 ACC 14 380.00000 0.85714 7
629 ACC 15 390.00000 0.71429 7
630 REMD scatter time= 0.000000000000000E+000
631 REMD exchange time= 3.906250000000000E-003
632 REMD synchro at 800000
633 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
635 REMD gather times= 328.542968750000 0.000000000000000E+000
636 REMD writing rst time= 3.906250000000000E-003
637 REMD writing traj time= 3.906250000000000E-003
639 ACC 1 250.00000 0.25000 8
640 ACC 2 260.00000 0.75000 8
641 ACC 3 270.00000 0.37500 8
642 ACC 4 280.00000 0.62500 8
643 ACC 5 290.00000 0.25000 8
644 ACC 6 300.00000 0.62500 8
645 ACC 7 310.00000 0.62500 8
646 ACC 8 320.00000 0.62500 8
647 ACC 9 330.00000 0.62500 8
648 ACC 10 340.00000 0.50000 8
649 ACC 11 350.00000 0.75000 8
650 ACC 12 360.00000 0.37500 8
651 ACC 13 370.00000 1.00000 8
652 ACC 14 380.00000 0.87500 8
653 ACC 15 390.00000 0.62500 8
654 REMD scatter time= 0.000000000000000E+000
655 REMD exchange time= 7.812500000000000E-003
656 REMD synchro at 900000
657 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
659 REMD gather times= 369.570312500000 0.000000000000000E+000
660 REMD writing rst time= 3.906250000000000E-003
661 REMD writing traj time= 3.906250000000000E-003
663 ACC 1 250.00000 0.33333 9
664 ACC 2 260.00000 0.66667 9
665 ACC 3 270.00000 0.44444 9
666 ACC 4 280.00000 0.66667 9
667 ACC 5 290.00000 0.22222 9
668 ACC 6 300.00000 0.66667 9
669 ACC 7 310.00000 0.55556 9
670 ACC 8 320.00000 0.66667 9
671 ACC 9 330.00000 0.66667 9
672 ACC 10 340.00000 0.55556 9
673 ACC 11 350.00000 0.77778 9
674 ACC 12 360.00000 0.33333 9
675 ACC 13 370.00000 1.00000 9
676 ACC 14 380.00000 0.77778 9
677 ACC 15 390.00000 0.66667 9
678 REMD scatter time= 0.000000000000000E+000
679 REMD exchange time= 7.812500000000000E-003
680 REMD synchro at 1000000
681 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
683 writing restart at the end of run
686 =================================== Timing ===================================
688 MD calculations setup: 3.90625E-03
689 Energy & gradient evaluation: 3.74051E+02
690 Stochastic MD setup: 0.00000E+00
691 Stochastic MD step setup: 0.00000E+00
692 MD steps: 4.10902E+02
695 ============================ End of MD calculation ===========================
696 CG processor 0 is finishing work.
697 Total wall clock time 410.925781250000 sec