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/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_ga
10 SCp potential file : /users/pk376/unres-git/unres/PARAM/scp.parm
11 Electrostatic potential file :
12 /users/pk376/unres-git/unres/PARAM/electr_631Gdp.parm
13 Cumulant coefficient file :
14 /users/pk376/unres-git/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
15 Torsional parameter file :
16 /users/pk376/unres-git/unres/PARAM/torsion_631Gdp.parm
17 Double torsional parameter file :
18 /users/pk376/unres-git/unres/PARAM/torsion_double_631Gdp.parm
19 SCCOR parameter file : /users/pk376/unres-git/unres/PARAM/sccor_pdb_shelly.dat
20 Bond & inertia constant file : /users/pk376/unres-git/unres/PARAM/bond.parm
21 Bending parameter file :
22 /users/pk376/unres-git/unres/PARAM/thetaml.5parm
23 Rotamer parameter file :
24 /users/pk376/unres-git/unres/PARAM/scgauss.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 17:42:12 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 ++++
57 Potential is GB , exponents are 6 12
59 Disulfide bridge parameters:
60 S-S bridge energy: -5.50
61 d0cm: 3.78 akcm: 15.10
62 akth: 11.00 akct: 12.00
63 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
64 MPI: node= 0 iseed(4)= 0 0 -46
66 ran_num 6.422640197456531E-013
72 Time limit (min): 960.0
74 Library routine used to diagonalize matrices.
76 =========================== Parameters of the MD run ===========================
79 positions: angstrom, time: 48.9 fs
80 velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2
81 energy: kcal/mol, temperature: K
83 Number of time steps: 1000000
84 Initial time step of numerical integration: 0.10000 natural units
86 A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps.
87 Short-range force cutoff 2.00 lambda 0.30
88 Maximum acceleration threshold to reduce the time step/increase split number: 10.00000
89 Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000
90 Maximum velocity threshold to reduce velocities: 20.00000
91 Frequency of property output: 10000
92 Frequency of coordinate output: 10000
93 Nose-Hoover bath calculation
94 Mol.Phys. 87 1117 (1996) Martyna et al.
95 NVT-XI-RESPA algorithm
96 Temperature: 300.00000
99 ============================== End of MD run setup =============================
107 tlist 250.000000000000 260.000000000000 270.000000000000
108 280.000000000000 290.000000000000 300.000000000000
109 310.000000000000 320.000000000000 330.000000000000
110 340.000000000000 350.000000000000 360.000000000000
111 370.000000000000 380.000000000000 390.000000000000
116 Total number of replicas 16
118 ============================== End of REMD run setup =============================
121 Energy-term weights (unscaled):
123 WSCC= 1.352790 (SC-SC)
124 WSCP= 1.593040 (SC-p)
125 WELEC= 0.715340 (p-p electr)
126 WVDWPP= 0.113710 (p-p VDW)
127 WBOND= 1.000000 (stretching)
128 WANG= 1.138730 (bending)
129 WSCLOC= 0.162580 (SC local)
130 WTOR= 1.985990 (torsional)
131 WTORD= 1.570690 (double torsional)
132 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
133 WEL_LOC= 0.160360 (multi-body 3-rd order)
134 WCORR4= 0.428870 (multi-body 4th order)
135 WCORR5= 0.000000 (multi-body 5th order)
136 WCORR6= 0.000000 (multi-body 6th order)
137 WSCCOR= 0.000000 (back-scloc correlation)
138 WTURN3= 1.687220 (turns, 3rd order)
139 WTURN4= 0.662300 (turns, 4th order)
140 WTURN6= 0.000000 (turns, 6th order)
142 Hydrogen-bonding correlation between contact pairs of peptide groups
144 Scaling factor of 1,4 SC-p interactions: 0.400
145 General scaling factor of SC-p interactions: 1.000
147 Energy-term weights (scaled):
149 WSCC= 1.352790 (SC-SC)
150 WSCP= 1.593040 (SC-p)
151 WELEC= 0.715340 (p-p electr)
152 WVDWPP= 0.113710 (p-p VDW)
153 WBOND= 1.000000 (stretching)
154 WANG= 1.138730 (bending)
155 WSCLOC= 0.162580 (SC local)
156 WTOR= 1.985990 (torsional)
157 WTORD= 1.570690 (double torsional)
158 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
159 WEL_LOC= 0.160360 (multi-body 3-rd order)
160 WCORR4= 0.428870 (multi-body 4th order)
161 WCORR5= 0.000000 (multi-body 5th order)
162 WCORR6= 0.000000 (multi-body 6th order)
163 WSCCOR= 0.000000 (back-scloc correlatkion)
164 WTURN3= 1.687220 (turns, 3rd order)
165 WTURN4= 0.662300 (turns, 4th order)
166 WTURN6= 0.000000 (turns, 6th order)
167 Reference temperature for weights calculation: 300.000000000000
168 Parameters of the SS-bond potential:
169 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
170 11.0000000000000 AKCT 12.0000000000000
171 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
173 EBR -5.50000000000000
174 PDB data will be read from file ../../../1L2Y.pdb
176 Backbone and SC coordinates as read from the PDB
177 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051
178 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437
179 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850
180 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
181 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074
182 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853
183 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
184 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799
185 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146
186 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676
187 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593
188 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723
189 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058
190 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675
191 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546
192 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870
193 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986
194 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688
195 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856
196 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430
197 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488
198 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754
199 nsup= 20 nstart_sup= 2
223 Boundaries in phi angle sampling:
247 nsup= 20 nstart_sup= 2 nstart_seq= 2
248 NZ_START= 2 NZ_END= 21
250 Contact order: 0.308441558441558
251 Shifting contacts: 2 2
266 Extended chain initial geometry.
268 Geometry of the virtual chain.
269 Res d Theta Gamma Dsc Alpha Beta
270 D 1 0.000 0.000 0.000 0.000 0.000 0.000
271 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
272 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
273 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
274 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
275 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
276 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
277 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
278 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
279 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
280 GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000
281 GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000
282 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
283 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
284 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
285 GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000
286 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
287 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
288 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
289 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
290 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
291 D 22 3.800 90.000 180.000 0.000 0.000 0.000
294 ********************************************************************************
295 Processor 0: end reading molecular data.
296 ********************************************************************************
299 Replica exchange molecular dynamics (REMD) calculation.
301 ********************************************************************************
305 MREMD 16 time before 1.171875000000000E-002
307 i2rep 1 2 3 4 5 6 7 8 9 10
309 i2set 1 1 1 1 1 1 1 1 1 1
311 i,j,il,il1,i_index(i,j,il,il1)
345 REMD Temperature: 250.00000
346 ====================MD calculation start====================
347 Initial velocities randomly generated
349 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000
350 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
351 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619
352 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528
353 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991
354 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426
355 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072
356 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136
357 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398
358 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194
359 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819
360 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000
361 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000
362 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181
363 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927
364 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988
365 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000
366 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353
367 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480
368 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718
369 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591
370 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044
371 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
372 Calling the zero-angular momentum subroutine
373 vcm right after adjustment:
374 2.286804207044001E-017 1.061730524699000E-017 -3.266863152920001E-018
377 alpha-carbon coordinates centroid coordinates
379 D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
380 ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044
381 LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795
382 TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147
383 ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530
384 GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291
385 TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994
386 LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795
387 LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786
388 ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078
389 GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000
390 GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000
391 PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456
392 SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587
393 SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587
394 GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000
395 ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767
396 PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456
397 PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456
398 PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456
399 SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587
400 D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000
402 Geometry of the virtual chain.
403 Res d Theta Gamma Dsc Alpha Beta
404 D 1 0.000 0.000 0.000 0.000 0.000 0.000
405 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
406 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
407 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
408 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
409 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
410 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
411 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
412 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
413 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
414 GLY 11 3.800 90.000 180.000 0.000 180.000 180.000
415 GLY 12 3.800 90.000 180.000 0.000 180.000 180.000
416 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
417 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
418 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
419 GLY 16 3.800 90.000 180.000 0.000 180.000 180.000
420 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
421 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
422 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
423 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
424 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
425 D 22 3.800 90.000 180.000 0.000 180.000 180.000
427 Potential energy and its components
429 Virtual-chain energies:
431 EVDW= -1.680592E+01 WEIGHT= 1.352790D+00 (SC-SC)
432 EVDW2= 2.387106E+01 WEIGHT= 1.593040D+00 (SC-p)
433 EES= -7.520330E+00 WEIGHT= 8.010569D-01 (p-p)
434 EVDWPP= -2.624923E+01 WEIGHT= 1.137100D-01 (p-p VDW)
435 ESTR= 8.665144E-27 WEIGHT= 1.000000D+00 (stretching)
436 EBE= 1.082023E+00 WEIGHT= 1.138730D+00 (bending)
437 ESC= 9.168846E+01 WEIGHT= 1.625800D-01 (SC local)
438 ETORS= 2.664535E-15 WEIGHT= 2.223965D+00 (torsional)
439 ETORSD= -2.547586E+00 WEIGHT= 1.930120D+00 (double torsional)
440 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
441 ECORR4= -4.501075E+00 WEIGHT= 5.672548D-01 (multi-body)
442 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
443 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
444 EELLO= 2.197932E+01 WEIGHT= 1.970561D-01 (electrostatic-local)
445 ETURN3= -1.258124E+00 WEIGHT= 2.073316D+00 (turns, 3rd order)
446 ETURN4= 9.498513E+00 WEIGHT= 8.760064D-01 (turns, 4th order)
447 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
448 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
449 EDIHC= 0.000000E+00 (dihedral angle constraints)
450 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
451 UCONST= 0.000000E+00 (Constraint energy)
452 ETOT= 2.499553E+01 (total)
455 Kinetic energy 2.63515E+01
456 potential energy 2.49955E+01
457 total energy 5.13470E+01
459 maximum acceleration 7.10627E-01
461 Setup time 1.953125000000000E-002
462 REMD synchro at 100000
463 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
465 REMD gather times= 41.2968750000000 0.000000000000000E+000
466 REMD writing rst time= 3.906250000000000E-003
467 REMD writing traj time= 0.000000000000000E+000
469 ACC 1 250.00000 1.00000 1
470 ACC 2 260.00000 1.00000 1
471 ACC 3 270.00000 0.00000 1
472 ACC 4 280.00000 1.00000 1
473 ACC 5 290.00000 1.00000 1
474 ACC 6 300.00000 0.00000 1
475 ACC 7 310.00000 1.00000 1
476 ACC 8 320.00000 1.00000 1
477 ACC 9 330.00000 0.00000 1
478 ACC 10 340.00000 0.00000 1
479 ACC 11 350.00000 0.00000 1
480 ACC 12 360.00000 1.00000 1
481 ACC 13 370.00000 1.00000 1
482 ACC 14 380.00000 1.00000 1
483 ACC 15 390.00000 1.00000 1
484 REMD scatter time= 0.000000000000000E+000
485 REMD exchange time= 3.906250000000000E-003
486 REMD synchro at 200000
487 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
489 REMD gather times= 82.8515625000000 0.000000000000000E+000
490 REMD writing rst time= 3.906250000000000E-003
491 REMD writing traj time= 3.906250000000000E-003
493 ACC 1 250.00000 0.50000 2
494 ACC 2 260.00000 0.50000 2
495 ACC 3 270.00000 0.00000 2
496 ACC 4 280.00000 1.00000 2
497 ACC 5 290.00000 1.00000 2
498 ACC 6 300.00000 0.50000 2
499 ACC 7 310.00000 0.50000 2
500 ACC 8 320.00000 1.00000 2
501 ACC 9 330.00000 0.00000 2
502 ACC 10 340.00000 0.50000 2
503 ACC 11 350.00000 0.50000 2
504 ACC 12 360.00000 1.00000 2
505 ACC 13 370.00000 1.00000 2
506 ACC 14 380.00000 1.00000 2
507 ACC 15 390.00000 1.00000 2
508 REMD scatter time= 0.000000000000000E+000
509 REMD exchange time= 7.812500000000000E-003
510 acceleration/energy drift too large 11.7947192637743
511 12.6185934898872 split increased to 2 itime 205273
513 REMD synchro at 300000
514 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
516 REMD gather times= 125.027343750000 0.000000000000000E+000
517 REMD writing rst time= 3.906250000000000E-003
518 REMD writing traj time= 0.000000000000000E+000
520 ACC 1 250.00000 0.33333 3
521 ACC 2 260.00000 0.33333 3
522 ACC 3 270.00000 0.33333 3
523 ACC 4 280.00000 1.00000 3
524 ACC 5 290.00000 0.66667 3
525 ACC 6 300.00000 0.33333 3
526 ACC 7 310.00000 0.66667 3
527 ACC 8 320.00000 0.66667 3
528 ACC 9 330.00000 0.33333 3
529 ACC 10 340.00000 0.66667 3
530 ACC 11 350.00000 0.66667 3
531 ACC 12 360.00000 1.00000 3
532 ACC 13 370.00000 0.66667 3
533 ACC 14 380.00000 0.66667 3
534 ACC 15 390.00000 1.00000 3
535 REMD scatter time= 0.000000000000000E+000
536 REMD exchange time= 3.906250000000000E-003
537 acceleration/energy drift too large 11.2341422335143
538 16.0955510188413 split increased to 2 itime 348226
540 REMD synchro at 400000
541 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
543 REMD gather times= 166.632812500000 0.000000000000000E+000
544 REMD writing rst time= 3.906250000000000E-003
545 REMD writing traj time= 0.000000000000000E+000
547 ACC 1 250.00000 0.25000 4
548 ACC 2 260.00000 0.25000 4
549 ACC 3 270.00000 0.25000 4
550 ACC 4 280.00000 1.00000 4
551 ACC 5 290.00000 0.75000 4
552 ACC 6 300.00000 0.50000 4
553 ACC 7 310.00000 0.50000 4
554 ACC 8 320.00000 0.50000 4
555 ACC 9 330.00000 0.50000 4
556 ACC 10 340.00000 0.75000 4
557 ACC 11 350.00000 0.75000 4
558 ACC 12 360.00000 1.00000 4
559 ACC 13 370.00000 0.75000 4
560 ACC 14 380.00000 0.75000 4
561 ACC 15 390.00000 1.00000 4
562 REMD scatter time= 0.000000000000000E+000
563 REMD exchange time= 3.906250000000000E-003
564 acceleration/energy drift too large 11.1581687600111
565 11.8937809741821 split increased to 2 itime 450747
567 REMD synchro at 500000
568 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
570 REMD gather times= 208.304687500000 0.000000000000000E+000
571 REMD writing rst time= 0.000000000000000E+000
572 REMD writing traj time= 3.906250000000000E-003
574 ACC 1 250.00000 0.40000 5
575 ACC 2 260.00000 0.20000 5
576 ACC 3 270.00000 0.20000 5
577 ACC 4 280.00000 0.80000 5
578 ACC 5 290.00000 0.80000 5
579 ACC 6 300.00000 0.60000 5
580 ACC 7 310.00000 0.40000 5
581 ACC 8 320.00000 0.60000 5
582 ACC 9 330.00000 0.40000 5
583 ACC 10 340.00000 0.80000 5
584 ACC 11 350.00000 0.80000 5
585 ACC 12 360.00000 1.00000 5
586 ACC 13 370.00000 0.80000 5
587 ACC 14 380.00000 0.80000 5
588 ACC 15 390.00000 0.80000 5
589 REMD scatter time= 0.000000000000000E+000
590 REMD exchange time= 3.906250000000000E-003
591 acceleration/energy drift too large 11.9473386275269
592 16.6003287460296 split increased to 2 itime 529448
594 acceleration/energy drift too large 10.7642600253068
595 13.4561498306359 split increased to 2 itime 578217
597 REMD synchro at 600000
598 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
600 REMD gather times= 250.296875000000 0.000000000000000E+000
601 REMD writing rst time= 3.906250000000000E-003
602 REMD writing traj time= 0.000000000000000E+000
604 ACC 1 250.00000 0.50000 6
605 ACC 2 260.00000 0.33333 6
606 ACC 3 270.00000 0.16667 6
607 ACC 4 280.00000 0.83333 6
608 ACC 5 290.00000 0.66667 6
609 ACC 6 300.00000 0.50000 6
610 ACC 7 310.00000 0.50000 6
611 ACC 8 320.00000 0.66667 6
612 ACC 9 330.00000 0.33333 6
613 ACC 10 340.00000 0.66667 6
614 ACC 11 350.00000 0.83333 6
615 ACC 12 360.00000 1.00000 6
616 ACC 13 370.00000 0.83333 6
617 ACC 14 380.00000 0.83333 6
618 ACC 15 390.00000 0.83333 6
619 REMD scatter time= 0.000000000000000E+000
620 REMD exchange time= 3.906250000000000E-003
621 REMD synchro at 700000
622 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
624 REMD gather times= 291.777343750000 0.000000000000000E+000
625 REMD writing rst time= 3.906250000000000E-003
626 REMD writing traj time= 0.000000000000000E+000
628 ACC 1 250.00000 0.57143 7
629 ACC 2 260.00000 0.42857 7
630 ACC 3 270.00000 0.14286 7
631 ACC 4 280.00000 0.71429 7
632 ACC 5 290.00000 0.57143 7
633 ACC 6 300.00000 0.57143 7
634 ACC 7 310.00000 0.42857 7
635 ACC 8 320.00000 0.71429 7
636 ACC 9 330.00000 0.42857 7
637 ACC 10 340.00000 0.71429 7
638 ACC 11 350.00000 0.71429 7
639 ACC 12 360.00000 1.00000 7
640 ACC 13 370.00000 0.85714 7
641 ACC 14 380.00000 0.85714 7
642 ACC 15 390.00000 0.71429 7
643 REMD scatter time= 0.000000000000000E+000
644 REMD exchange time= 7.812500000000000E-003
645 acceleration/energy drift too large 10.7793195017638
646 13.5481889000988 split increased to 2 itime 789154
648 REMD synchro at 800000
649 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
651 REMD gather times= 333.242187500000 0.000000000000000E+000
652 REMD writing rst time= 3.906250000000000E-003
653 REMD writing traj time= 0.000000000000000E+000
655 ACC 1 250.00000 0.62500 8
656 ACC 2 260.00000 0.50000 8
657 ACC 3 270.00000 0.25000 8
658 ACC 4 280.00000 0.62500 8
659 ACC 5 290.00000 0.62500 8
660 ACC 6 300.00000 0.62500 8
661 ACC 7 310.00000 0.50000 8
662 ACC 8 320.00000 0.62500 8
663 ACC 9 330.00000 0.37500 8
664 ACC 10 340.00000 0.75000 8
665 ACC 11 350.00000 0.75000 8
666 ACC 12 360.00000 1.00000 8
667 ACC 13 370.00000 0.75000 8
668 ACC 14 380.00000 0.87500 8
669 ACC 15 390.00000 0.75000 8
670 REMD scatter time= 0.000000000000000E+000
671 REMD exchange time= 3.906250000000000E-003
672 acceleration/energy drift too large 9.66071688513195
673 12.0796171071504 split increased to 2 itime 833577
675 REMD synchro at 900000
676 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
678 REMD gather times= 375.066406250000 0.000000000000000E+000
679 REMD writing rst time= 3.906250000000000E-003
680 REMD writing traj time= 3.906250000000000E-003
682 ACC 1 250.00000 0.66667 9
683 ACC 2 260.00000 0.44444 9
684 ACC 3 270.00000 0.33333 9
685 ACC 4 280.00000 0.66667 9
686 ACC 5 290.00000 0.55556 9
687 ACC 6 300.00000 0.66667 9
688 ACC 7 310.00000 0.44444 9
689 ACC 8 320.00000 0.66667 9
690 ACC 9 330.00000 0.44444 9
691 ACC 10 340.00000 0.66667 9
692 ACC 11 350.00000 0.77778 9
693 ACC 12 360.00000 0.88889 9
694 ACC 13 370.00000 0.77778 9
695 ACC 14 380.00000 0.88889 9
696 ACC 15 390.00000 0.77778 9
697 REMD scatter time= 0.000000000000000E+000
698 REMD exchange time= 7.812500000000000E-003
699 acceleration/energy drift too large 12.3943859835290
700 15.4572766810046 split increased to 2 itime 946232
702 acceleration/energy drift too large 10.5294013063566
703 33.6470754235687 split increased to 2 itime 960546
705 acceleration/energy drift too large 9.09627417363667
706 10.9619024170769 split increased to 2 itime 972893
708 acceleration/energy drift too large 10.8429639456552
709 15.8998725659601 split increased to 2 itime 985022
711 acceleration/energy drift too large 9.22390726200052
712 25.4291482188530 split increased to 2 itime 993966
714 REMD synchro at 1000000
715 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
717 writing restart at the end of run
720 =================================== Timing ===================================
722 MD calculations setup: 7.81250E-03
723 Energy & gradient evaluation: 3.81410E+02
724 Stochastic MD setup: 0.00000E+00
725 Stochastic MD step setup: 0.00000E+00
726 MD steps: 4.19094E+02
729 ============================ End of MD calculation ===========================
730 CG processor 0 is finishing work.
731 Total wall clock time 419.113281250000 sec