1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1L2Y_REMD.inp
5 Output file : 1L2Y_REMD.out_GB000
7 Sidechain potential file :
8 /users/adam/unres//PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc
9 SCp potential file : /users/adam/unres//PARAM/scp.parm
10 Electrostatic potential file : /users/adam/unres//PARAM/electr_631Gdp.parm
11 Cumulant coefficient file :
12 /users/adam/unres//PARAM/fourier_opt.parm.1igd_hc_iter3_3
13 Torsional parameter file : /users/adam/unres//PARAM/torsion_631Gdp.parm
14 Double torsional parameter file :
15 /users/adam/unres//PARAM/torsion_double_631Gdp.parm
16 SCCOR parameter file : /users/adam/unres//PARAM/rotcorr_AM1.parm
17 Bond & inertia constant file : /users/adam/unres//PARAM/bond.parm
18 Bending parameter file : /users/adam/unres//PARAM/thetaml.5parm
19 Rotamer parameter file : /users/adam/unres//PARAM/scgauss.parm
20 Threading database : /users/adam/unres//PARAM/patterns.cart
21 --------------------------------------------------------------------------------
22 ********************************************************************************
23 United-residue force field calculation - parallel job.
24 ********************************************************************************
25 ### LAST MODIFIED 03/28/12 23:29 by czarek
26 ++++ Compile info ++++
28 compiled Sun May 13 16:07:22 2012
29 compiled by adam@matrix.chem.cornell.edu
31 OS release: 2.6.34.9-69.fc13.x86_64
32 OS version: #1 SMP Tue May 3 09:23:03 UTC 2011
34 INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
37 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
38 FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...
39 FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
40 FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...
41 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...
44 object = unres.o arcos.o cartprint.o chainbuild...
45 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...
46 GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...
47 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...
48 E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...
49 ++++ End of compile info ++++
51 Potential is GB , exponents are 6 12
53 Disulfide bridge parameters:
54 S-S bridge energy: -5.50
55 d0cm: 3.78 akcm: 15.10
56 akth: 11.00 akct: 12.00
57 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
58 MPI: node= 0 iseed(4)= 0 0 -46
60 ran_num 6.422640197456531E-013
66 Time limit (min): 960.0
68 Library routine used to diagonalize matrices.
70 =========================== Parameters of the MD run ===========================
73 positions: angstrom, time: 48.9 fs
74 velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2
75 energy: kcal/mol, temperature: K
77 Number of time steps: 1000000
78 Initial time step of numerical integration: 0.10000 natural units
80 A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps.
81 Short-range force cutoff 2.00 lambda 0.30
82 Maximum acceleration threshold to reduce the time step/increase split number: 10.00000
83 Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000
84 Maximum velocity threshold to reduce velocities: 20.00000
85 Frequency of property output: 10000
86 Frequency of coordinate output: 10000
87 Nose-Hoover bath calculation
88 Mol.Phys. 87 1117 (1996) Martyna et al.
89 NVT-XI-RESPA algorithm
90 Temperature: 300.00000
93 ============================== End of MD run setup =============================
101 tlist 250.000000000000 260.000000000000 270.000000000000
102 280.000000000000 290.000000000000 300.000000000000
103 310.000000000000 320.000000000000 330.000000000000
104 340.000000000000 350.000000000000 360.000000000000
105 370.000000000000 380.000000000000 390.000000000000
110 Total number of replicas 16
112 ============================== End of REMD run setup =============================
115 Energy-term weights (unscaled):
117 WSCC= 1.352790 (SC-SC)
118 WSCP= 1.593040 (SC-p)
119 WELEC= 0.715340 (p-p electr)
120 WVDWPP= 0.113710 (p-p VDW)
121 WBOND= 1.000000 (stretching)
122 WANG= 1.138730 (bending)
123 WSCLOC= 0.162580 (SC local)
124 WTOR= 1.985990 (torsional)
125 WTORD= 1.570690 (double torsional)
126 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
127 WEL_LOC= 0.160360 (multi-body 3-rd order)
128 WCORR4= 0.428870 (multi-body 4th order)
129 WCORR5= 0.000000 (multi-body 5th order)
130 WCORR6= 0.000000 (multi-body 6th order)
131 WSCCOR= 0.000000 (back-scloc correlation)
132 WTURN3= 1.687220 (turns, 3rd order)
133 WTURN4= 0.662300 (turns, 4th order)
134 WTURN6= 0.000000 (turns, 6th order)
136 Hydrogen-bonding correlation between contact pairs of peptide groups
138 Scaling factor of 1,4 SC-p interactions: 0.400
139 General scaling factor of SC-p interactions: 1.000
141 Energy-term weights (scaled):
143 WSCC= 1.352790 (SC-SC)
144 WSCP= 1.593040 (SC-p)
145 WELEC= 0.715340 (p-p electr)
146 WVDWPP= 0.113710 (p-p VDW)
147 WBOND= 1.000000 (stretching)
148 WANG= 1.138730 (bending)
149 WSCLOC= 0.162580 (SC local)
150 WTOR= 1.985990 (torsional)
151 WTORD= 1.570690 (double torsional)
152 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
153 WEL_LOC= 0.160360 (multi-body 3-rd order)
154 WCORR4= 0.428870 (multi-body 4th order)
155 WCORR5= 0.000000 (multi-body 5th order)
156 WCORR6= 0.000000 (multi-body 6th order)
157 WSCCOR= 0.000000 (back-scloc correlatkion)
158 WTURN3= 1.687220 (turns, 3rd order)
159 WTURN4= 0.662300 (turns, 4th order)
160 WTURN6= 0.000000 (turns, 6th order)
161 Reference temperature for weights calculation: 300.000000000000
162 Parameters of the SS-bond potential:
163 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
164 11.0000000000000 AKCT 12.0000000000000
165 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
167 EBR -5.50000000000000
168 PDB data will be read from file ../../../1L2Y.pdb
170 Backbone and SC coordinates as read from the PDB
171 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051
172 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437
173 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850
174 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
175 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074
176 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853
177 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
178 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799
179 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146
180 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676
181 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593
182 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723
183 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058
184 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675
185 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546
186 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870
187 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986
188 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688
189 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856
190 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430
191 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488
192 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754
193 nsup= 20 nstart_sup= 2
217 Boundaries in phi angle sampling:
241 nsup= 20 nstart_sup= 2 nstart_seq= 2
242 NZ_START= 2 NZ_END= 21
244 Contact order: 0.308441558441558
245 Shifting contacts: 2 2
260 Extended chain initial geometry.
262 Geometry of the virtual chain.
263 Res d Theta Gamma Dsc Alpha Beta
264 D 1 0.000 0.000 0.000 0.000 0.000 0.000
265 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
266 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
267 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
268 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
269 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
270 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
271 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
272 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
273 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
274 GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000
275 GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000
276 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
277 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
278 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
279 GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000
280 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
281 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
282 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
283 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
284 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
285 D 22 3.800 90.000 180.000 0.000 0.000 0.000
288 ********************************************************************************
289 Processor 0: end reading molecular data.
290 ********************************************************************************
293 Replica exchange molecular dynamics (REMD) calculation.
295 ********************************************************************************
299 MREMD 16 time before 1.171875000000000E-002
301 i2rep 1 2 3 4 5 6 7 8 9 10
303 i2set 1 1 1 1 1 1 1 1 1 1
305 i,j,il,il1,i_index(i,j,il,il1)
339 REMD Temperature: 250.00000
340 ====================MD calculation start====================
341 Initial velocities randomly generated
343 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000
344 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
345 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619
346 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528
347 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991
348 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426
349 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072
350 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136
351 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398
352 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194
353 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819
354 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000
355 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000
356 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181
357 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927
358 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988
359 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000
360 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353
361 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480
362 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718
363 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591
364 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044
365 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
366 Calling the zero-angular momentum subroutine
367 vcm right after adjustment:
368 -1.347581050579500E-017 1.082148419404750E-017 4.083578941150001E-018
371 alpha-carbon coordinates centroid coordinates
373 D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
374 ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044
375 LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795
376 TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147
377 ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530
378 GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291
379 TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994
380 LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795
381 LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786
382 ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078
383 GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000
384 GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000
385 PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456
386 SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587
387 SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587
388 GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000
389 ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767
390 PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456
391 PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456
392 PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456
393 SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587
394 D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000
396 Geometry of the virtual chain.
397 Res d Theta Gamma Dsc Alpha Beta
398 D 1 0.000 0.000 0.000 0.000 0.000 0.000
399 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
400 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
401 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
402 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
403 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
404 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
405 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
406 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
407 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
408 GLY 11 3.800 90.000 180.000 0.000 180.000 180.000
409 GLY 12 3.800 90.000 180.000 0.000 180.000 180.000
410 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
411 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
412 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
413 GLY 16 3.800 90.000 180.000 0.000 180.000 180.000
414 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
415 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
416 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
417 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
418 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
419 D 22 3.800 90.000 180.000 0.000 180.000 180.000
421 Potential energy and its components
423 Virtual-chain energies:
425 EVDW= -1.680592E+01 WEIGHT= 1.352790D+00 (SC-SC)
426 EVDW2= 2.387106E+01 WEIGHT= 1.593040D+00 (SC-p)
427 EES= -7.520330E+00 WEIGHT= 8.010569D-01 (p-p)
428 EVDWPP= -2.624923E+01 WEIGHT= 1.137100D-01 (p-p VDW)
429 ESTR= 8.665144E-27 WEIGHT= 1.000000D+00 (stretching)
430 EBE= 1.082023E+00 WEIGHT= 1.138730D+00 (bending)
431 ESC= 9.168846E+01 WEIGHT= 1.625800D-01 (SC local)
432 ETORS= 2.664535E-15 WEIGHT= 2.223965D+00 (torsional)
433 ETORSD= -2.547586E+00 WEIGHT= 1.930120D+00 (double torsional)
434 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
435 ECORR4= -4.501075E+00 WEIGHT= 5.672548D-01 (multi-body)
436 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
437 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
438 EELLO= 2.197932E+01 WEIGHT= 1.970561D-01 (electrostatic-local)
439 ETURN3= -1.258124E+00 WEIGHT= 2.073316D+00 (turns, 3rd order)
440 ETURN4= 9.498513E+00 WEIGHT= 8.760064D-01 (turns, 4th order)
441 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
442 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
443 EDIHC= 0.000000E+00 (dihedral angle constraints)
444 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
445 UCONST= 0.000000E+00 (Constraint energy)
446 ETOT= 2.499553E+01 (total)
449 Kinetic energy 2.63515E+01
450 potential energy 2.49955E+01
451 total energy 5.13470E+01
453 maximum acceleration 7.10627E-01
455 Setup time 1.562500000000000E-002
456 REMD synchro at 100000
457 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
459 REMD gather times= 32.7773437500000 0.000000000000000E+000
460 REMD writing rst time= 3.906250000000000E-003
461 REMD writing traj time= 0.000000000000000E+000
463 ACC 1 250.00000 1.00000 1
464 ACC 2 260.00000 1.00000 1
465 ACC 3 270.00000 1.00000 1
466 ACC 4 280.00000 1.00000 1
467 ACC 5 290.00000 1.00000 1
468 ACC 6 300.00000 0.00000 1
469 ACC 7 310.00000 0.00000 1
470 ACC 8 320.00000 0.00000 1
471 ACC 9 330.00000 0.00000 1
472 ACC 10 340.00000 0.00000 1
473 ACC 11 350.00000 0.00000 1
474 ACC 12 360.00000 1.00000 1
475 ACC 13 370.00000 1.00000 1
476 ACC 14 380.00000 1.00000 1
477 ACC 15 390.00000 1.00000 1
478 REMD scatter time= 0.000000000000000E+000
479 REMD exchange time= 3.906250000000000E-003
480 acceleration/energy drift too large 10.2692475218536
481 9.19801076866059 split increased to 2 itime 144660
483 REMD synchro at 200000
484 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
486 REMD gather times= 65.5507812500000 0.000000000000000E+000
487 REMD writing rst time= 0.000000000000000E+000
488 REMD writing traj time= 3.906250000000000E-003
490 ACC 1 250.00000 0.50000 2
491 ACC 2 260.00000 0.50000 2
492 ACC 3 270.00000 1.00000 2
493 ACC 4 280.00000 1.00000 2
494 ACC 5 290.00000 0.50000 2
495 ACC 6 300.00000 0.50000 2
496 ACC 7 310.00000 0.50000 2
497 ACC 8 320.00000 0.50000 2
498 ACC 9 330.00000 0.00000 2
499 ACC 10 340.00000 0.50000 2
500 ACC 11 350.00000 0.50000 2
501 ACC 12 360.00000 0.50000 2
502 ACC 13 370.00000 1.00000 2
503 ACC 14 380.00000 1.00000 2
504 ACC 15 390.00000 1.00000 2
505 REMD scatter time= 0.000000000000000E+000
506 REMD exchange time= 3.906250000000000E-003
507 acceleration/energy drift too large 14.4778838599469
508 22.1867930678403 split increased to 2 itime 216480
510 REMD synchro at 300000
511 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
513 REMD gather times= 98.2890625000000 0.000000000000000E+000
514 REMD writing rst time= 3.906250000000000E-003
515 REMD writing traj time= 0.000000000000000E+000
517 ACC 1 250.00000 0.33333 3
518 ACC 2 260.00000 0.66667 3
519 ACC 3 270.00000 1.00000 3
520 ACC 4 280.00000 0.66667 3
521 ACC 5 290.00000 0.66667 3
522 ACC 6 300.00000 0.66667 3
523 ACC 7 310.00000 0.66667 3
524 ACC 8 320.00000 0.66667 3
525 ACC 9 330.00000 0.00000 3
526 ACC 10 340.00000 0.66667 3
527 ACC 11 350.00000 0.66667 3
528 ACC 12 360.00000 0.66667 3
529 ACC 13 370.00000 1.00000 3
530 ACC 14 380.00000 0.66667 3
531 ACC 15 390.00000 0.66667 3
532 REMD scatter time= 3.906250000000000E-003
533 REMD exchange time= 7.812500000000000E-003
534 acceleration/energy drift too large 13.5949337110146
535 17.1429155690109 split increased to 2 itime 382676
537 REMD synchro at 400000
538 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
540 REMD gather times= 131.164062500000 0.000000000000000E+000
541 REMD writing rst time= 3.906250000000000E-003
542 REMD writing traj time= 0.000000000000000E+000
544 ACC 1 250.00000 0.25000 4
545 ACC 2 260.00000 0.75000 4
546 ACC 3 270.00000 0.75000 4
547 ACC 4 280.00000 0.75000 4
548 ACC 5 290.00000 0.50000 4
549 ACC 6 300.00000 0.75000 4
550 ACC 7 310.00000 0.75000 4
551 ACC 8 320.00000 0.50000 4
552 ACC 9 330.00000 0.25000 4
553 ACC 10 340.00000 0.75000 4
554 ACC 11 350.00000 0.75000 4
555 ACC 12 360.00000 0.50000 4
556 ACC 13 370.00000 1.00000 4
557 ACC 14 380.00000 0.75000 4
558 ACC 15 390.00000 0.75000 4
559 REMD scatter time= 0.000000000000000E+000
560 REMD exchange time= 3.906250000000000E-003
561 acceleration/energy drift too large 9.21361849793341
562 10.8677442555886 split increased to 2 itime 406798
564 acceleration/energy drift too large 11.4661661903248
565 11.3565746853763 split increased to 2 itime 431285
567 acceleration/energy drift too large 9.12510327664018
568 11.8795729175046 split increased to 2 itime 453653
570 REMD synchro at 500000
571 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
573 REMD gather times= 164.027343750000 0.000000000000000E+000
574 REMD writing rst time= 3.906250000000000E-003
575 REMD writing traj time= 3.906250000000000E-003
577 ACC 1 250.00000 0.20000 5
578 ACC 2 260.00000 0.80000 5
579 ACC 3 270.00000 0.80000 5
580 ACC 4 280.00000 0.60000 5
581 ACC 5 290.00000 0.60000 5
582 ACC 6 300.00000 0.80000 5
583 ACC 7 310.00000 0.80000 5
584 ACC 8 320.00000 0.40000 5
585 ACC 9 330.00000 0.40000 5
586 ACC 10 340.00000 0.80000 5
587 ACC 11 350.00000 0.60000 5
588 ACC 12 360.00000 0.60000 5
589 ACC 13 370.00000 1.00000 5
590 ACC 14 380.00000 0.60000 5
591 ACC 15 390.00000 0.80000 5
592 REMD scatter time= 0.000000000000000E+000
593 REMD exchange time= 7.812500000000000E-003
594 acceleration/energy drift too large 13.5831722409554
595 18.1557409044710 split increased to 2 itime 521515
597 acceleration/energy drift too large 10.8154809994798
598 11.2590526452597 split increased to 2 itime 555749
600 acceleration/energy drift too large 9.87865643855208
601 11.2237001105368 split increased to 2 itime 575938
603 REMD synchro at 600000
604 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
606 REMD gather times= 198.058593750000 0.000000000000000E+000
607 REMD writing rst time= 3.906250000000000E-003
608 REMD writing traj time= 3.906250000000000E-003
610 ACC 1 250.00000 0.16667 6
611 ACC 2 260.00000 0.66667 6
612 ACC 3 270.00000 0.66667 6
613 ACC 4 280.00000 0.50000 6
614 ACC 5 290.00000 0.50000 6
615 ACC 6 300.00000 0.83333 6
616 ACC 7 310.00000 0.66667 6
617 ACC 8 320.00000 0.50000 6
618 ACC 9 330.00000 0.50000 6
619 ACC 10 340.00000 0.83333 6
620 ACC 11 350.00000 0.50000 6
621 ACC 12 360.00000 0.66667 6
622 ACC 13 370.00000 0.83333 6
623 ACC 14 380.00000 0.66667 6
624 ACC 15 390.00000 0.83333 6
625 REMD scatter time= 0.000000000000000E+000
626 REMD exchange time= 7.812500000000000E-003
627 acceleration/energy drift too large 10.1405477752545
628 14.0455054892036 split increased to 2 itime 651174
630 REMD synchro at 700000
631 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
633 REMD gather times= 231.082031250000 0.000000000000000E+000
634 REMD writing rst time= 3.906250000000000E-003
635 REMD writing traj time= 0.000000000000000E+000
637 ACC 1 250.00000 0.28571 7
638 ACC 2 260.00000 0.57143 7
639 ACC 3 270.00000 0.57143 7
640 ACC 4 280.00000 0.42857 7
641 ACC 5 290.00000 0.57143 7
642 ACC 6 300.00000 0.85714 7
643 ACC 7 310.00000 0.57143 7
644 ACC 8 320.00000 0.42857 7
645 ACC 9 330.00000 0.57143 7
646 ACC 10 340.00000 0.71429 7
647 ACC 11 350.00000 0.57143 7
648 ACC 12 360.00000 0.71429 7
649 ACC 13 370.00000 0.85714 7
650 ACC 14 380.00000 0.71429 7
651 ACC 15 390.00000 0.85714 7
652 REMD scatter time= 0.000000000000000E+000
653 REMD exchange time= 3.906250000000000E-003
654 acceleration/energy drift too large 8.23162588035763
655 10.7407015461566 split increased to 2 itime 722736
657 REMD synchro at 800000
658 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
660 REMD gather times= 263.644531250000 0.000000000000000E+000
661 REMD writing rst time= 3.906250000000000E-003
662 REMD writing traj time= 0.000000000000000E+000
664 ACC 1 250.00000 0.25000 8
665 ACC 2 260.00000 0.62500 8
666 ACC 3 270.00000 0.50000 8
667 ACC 4 280.00000 0.50000 8
668 ACC 5 290.00000 0.62500 8
669 ACC 6 300.00000 0.75000 8
670 ACC 7 310.00000 0.62500 8
671 ACC 8 320.00000 0.37500 8
672 ACC 9 330.00000 0.50000 8
673 ACC 10 340.00000 0.62500 8
674 ACC 11 350.00000 0.62500 8
675 ACC 12 360.00000 0.75000 8
676 ACC 13 370.00000 0.87500 8
677 ACC 14 380.00000 0.75000 8
678 ACC 15 390.00000 0.87500 8
679 REMD scatter time= 0.000000000000000E+000
680 REMD exchange time= 3.906250000000000E-003
681 acceleration/energy drift too large 13.8949382919279
682 21.6043010255298 split increased to 2 itime 858374
684 REMD synchro at 900000
685 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
687 REMD gather times= 296.550781250000 0.000000000000000E+000
688 REMD writing rst time= 0.000000000000000E+000
689 REMD writing traj time= 3.906250000000000E-003
691 ACC 1 250.00000 0.22222 9
692 ACC 2 260.00000 0.66667 9
693 ACC 3 270.00000 0.55556 9
694 ACC 4 280.00000 0.44444 9
695 ACC 5 290.00000 0.66667 9
696 ACC 6 300.00000 0.77778 9
697 ACC 7 310.00000 0.55556 9
698 ACC 8 320.00000 0.33333 9
699 ACC 9 330.00000 0.55556 9
700 ACC 10 340.00000 0.55556 9
701 ACC 11 350.00000 0.66667 9
702 ACC 12 360.00000 0.77778 9
703 ACC 13 370.00000 0.88889 9
704 ACC 14 380.00000 0.77778 9
705 ACC 15 390.00000 0.88889 9
706 REMD scatter time= 0.000000000000000E+000
707 REMD exchange time= 3.906250000000000E-003
708 acceleration/energy drift too large 9.17292539795275
709 11.2544574789226 split increased to 2 itime 916641
711 acceleration/energy drift too large 10.4284087174099
712 13.3595980214727 split increased to 2 itime 949590
714 acceleration/energy drift too large 12.0116953600714
715 18.1187559464182 split increased to 2 itime 967312
717 acceleration/energy drift too large 9.02648828637489
718 13.7756790232264 split increased to 2 itime 972032
720 acceleration/energy drift too large 10.6947954889208
721 13.0967923555457 split increased to 2 itime 976695
723 REMD synchro at 1000000
724 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
726 writing restart at the end of run
729 =================================== Timing ===================================
731 MD calculations setup: 3.90625E-03
732 Energy & gradient evaluation: 3.05223E+02
733 Stochastic MD setup: 0.00000E+00
734 Stochastic MD step setup: 0.00000E+00
735 MD steps: 3.29453E+02
738 ============================ End of MD calculation ===========================
739 CG processor 0 is finishing work.
740 Total wall clock time 329.468750000000 sec