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.1gab_3S_qclass5no310-shan2-sc-16-1
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 Wed Nov 20 08:38:19 EST 2013
35 Compiled by pk376@matrix.chem.cornell.edu
37 OS release: Linux-2.6.34.9-69.fc13.x86_64
38 Fortran Compiler: /opt/intel/Compiler/11.1/046/bin
41 CPPFLAGS = PROCOR -DUNRES -DISNAN -DSPLITELE -DLAN
42 G0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DLINUX
44 ++++ End of compile info ++++
46 Potential is GB , exponents are 6 12
48 Disulfide bridge parameters:
49 S-S bridge energy: -5.50
50 d0cm: 3.78 akcm: 15.10
51 akth: 11.00 akct: 12.00
52 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
53 MPI: node= 0 iseed(4)= 0 0 -46
55 ran_num 6.422640197456531E-013
61 Time limit (min): 960.0
63 Library routine used to diagonalize matrices.
65 =========================== Parameters of the MD run ===========================
68 positions: angstrom, time: 48.9 fs
69 velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2
70 energy: kcal/mol, temperature: K
72 Number of time steps: 1000000
73 Initial time step of numerical integration: 0.10000 natural units
75 A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps.
76 Short-range force cutoff 2.00 lambda 0.30
77 Maximum acceleration threshold to reduce the time step/increase split number: 10.00000
78 Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000
79 Maximum velocity threshold to reduce velocities: 20.00000
80 Frequency of property output: 10000
81 Frequency of coordinate output: 10000
82 Nose-Hoover bath calculation
83 Mol.Phys. 87 1117 (1996) Martyna et al.
84 NVT-XI-RESPA algorithm
85 Temperature: 300.00000
88 ============================== End of MD run setup =============================
96 tlist 250.000000000000 260.000000000000 270.000000000000
97 280.000000000000 290.000000000000 300.000000000000
98 310.000000000000 320.000000000000 330.000000000000
99 340.000000000000 350.000000000000 360.000000000000
100 370.000000000000 380.000000000000 390.000000000000
105 Total number of replicas 16
107 ============================== End of REMD run setup =============================
110 Energy-term weights (unscaled):
112 WSCC= 1.352790 (SC-SC)
113 WSCP= 1.593040 (SC-p)
114 WELEC= 0.715340 (p-p electr)
115 WVDWPP= 0.113710 (p-p VDW)
116 WBOND= 1.000000 (stretching)
117 WANG= 1.138730 (bending)
118 WSCLOC= 0.162580 (SC local)
119 WTOR= 1.985990 (torsional)
120 WTORD= 1.570690 (double torsional)
121 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
122 WEL_LOC= 0.160360 (multi-body 3-rd order)
123 WCORR4= 0.428870 (multi-body 4th order)
124 WCORR5= 0.000000 (multi-body 5th order)
125 WCORR6= 0.000000 (multi-body 6th order)
126 WSCCOR= 0.000000 (back-scloc correlation)
127 WTURN3= 1.687220 (turns, 3rd order)
128 WTURN4= 0.662300 (turns, 4th order)
129 WTURN6= 0.000000 (turns, 6th order)
131 Hydrogen-bonding correlation between contact pairs of peptide groups
133 Scaling factor of 1,4 SC-p interactions: 0.400
134 General scaling factor of SC-p interactions: 1.000
136 Energy-term weights (scaled):
138 WSCC= 1.352790 (SC-SC)
139 WSCP= 1.593040 (SC-p)
140 WELEC= 0.715340 (p-p electr)
141 WVDWPP= 0.113710 (p-p VDW)
142 WBOND= 1.000000 (stretching)
143 WANG= 1.138730 (bending)
144 WSCLOC= 0.162580 (SC local)
145 WTOR= 1.985990 (torsional)
146 WTORD= 1.570690 (double torsional)
147 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
148 WEL_LOC= 0.160360 (multi-body 3-rd order)
149 WCORR4= 0.428870 (multi-body 4th order)
150 WCORR5= 0.000000 (multi-body 5th order)
151 WCORR6= 0.000000 (multi-body 6th order)
152 WSCCOR= 0.000000 (back-scloc correlatkion)
153 WTURN3= 1.687220 (turns, 3rd order)
154 WTURN4= 0.662300 (turns, 4th order)
155 WTURN6= 0.000000 (turns, 6th order)
156 Reference temperature for weights calculation: 300.000000000000
157 Parameters of the SS-bond potential:
158 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
159 11.0000000000000 AKCT 12.0000000000000
160 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
162 EBR -5.50000000000000 SS_DEPTH -7.39571661678271
163 HT 0.000000000000000E+000
164 PDB data will be read from file ../../../1L2Y.pdb
166 Backbone and SC coordinates as read from the PDB
167 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051
168 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437
169 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850
170 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
171 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074
172 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853
173 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
174 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799
175 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146
176 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676
177 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593
178 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723
179 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058
180 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675
181 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546
182 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870
183 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986
184 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688
185 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856
186 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430
187 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488
188 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754
189 nsup= 20 nstart_sup= 2
213 Boundaries in phi angle sampling:
237 nsup= 20 nstart_sup= 2 nstart_seq= 2
238 NZ_START= 2 NZ_END= 21
240 Contact order: 0.308441558441558
241 Shifting contacts: 2 2
256 Extended chain initial geometry.
258 Geometry of the virtual chain.
259 Res d Theta Gamma Dsc Alpha Beta
260 D 1 0.000 0.000 0.000 0.000 0.000 0.000
261 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
262 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
263 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
264 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
265 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
266 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
267 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
268 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
269 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
270 GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000
271 GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000
272 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
273 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
274 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
275 GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000
276 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
277 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
278 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
279 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
280 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
281 D 22 3.800 90.000 180.000 0.000 0.000 0.000
284 ********************************************************************************
285 Processor 0: end reading molecular data.
286 ********************************************************************************
289 Replica exchange molecular dynamics (REMD) calculation.
291 ********************************************************************************
295 MREMD 8 time before 3.125000000000000E-002
297 i2rep 1 2 3 4 5 6 7 8
298 i2set 1 1 1 1 1 1 1 1
299 i,j,il,il1,i_index(i,j,il,il1)
317 REMD Temperature: 250.00000
318 ====================MD calculation start====================
319 Initial velocities randomly generated
321 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000
322 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
323 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619
324 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528
325 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991
326 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426
327 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072
328 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136
329 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398
330 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194
331 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819
332 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000
333 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000
334 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181
335 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927
336 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988
337 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000
338 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353
339 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480
340 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718
341 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591
342 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044
343 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
344 Calling the zero-angular momentum subroutine
345 vcm right after adjustment:
346 2.082625259986501E-017 5.819099991138752E-018 -2.000953681163500E-017
349 alpha-carbon coordinates centroid coordinates
351 D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
352 ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044
353 LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795
354 TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147
355 ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530
356 GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291
357 TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994
358 LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795
359 LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786
360 ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078
361 GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000
362 GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000
363 PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456
364 SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587
365 SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587
366 GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000
367 ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767
368 PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456
369 PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456
370 PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456
371 SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587
372 D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000
374 Geometry of the virtual chain.
375 Res d Theta Gamma Dsc Alpha Beta
376 D 1 0.000 0.000 0.000 0.000 0.000 0.000
377 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
378 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
379 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
380 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
381 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
382 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
383 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
384 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
385 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
386 GLY 11 3.800 90.000 180.000 0.000 0.000 180.000
387 GLY 12 3.800 90.000 180.000 0.000 0.000 180.000
388 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
389 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
390 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
391 GLY 16 3.800 90.000 180.000 0.000 0.000 180.000
392 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
393 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
394 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
395 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
396 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
397 D 22 3.800 90.000 180.000 0.000 0.000 180.000
399 Potential energy and its components
401 Virtual-chain energies:
403 EVDW= -1.854624E+01 WEIGHT= 1.352790E+00 (SC-SC)
404 EVDW2= 2.387106E+01 WEIGHT= 1.593040E+00 (SC-p)
405 EES= -7.520330E+00 WEIGHT= 8.010569E-01 (p-p)
406 EVDWPP= -2.624923E+01 WEIGHT= 1.137100E-01 (p-p VDW)
407 ESTR= 8.665144E-27 WEIGHT= 1.000000E+00 (stretching)
408 EBE= 1.082023E+00 WEIGHT= 1.138730E+00 (bending)
409 ESC= 9.168846E+01 WEIGHT= 1.625800E-01 (SC local)
410 ETORS= 2.664535E-15 WEIGHT= 2.223965E+00 (torsional)
411 ETORSD= -2.547586E+00 WEIGHT= 1.930120E+00 (double torsional)
412 EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
413 ECORR4= -4.501075E+00 WEIGHT= 5.672548E-01 (multi-body)
414 ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
415 ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
416 EELLO= 2.197932E+01 WEIGHT= 1.970561E-01 (electrostatic-local)
417 ETURN3= -1.258124E+00 WEIGHT= 2.073316E+00 (turns, 3rd order)
418 ETURN4= 9.498513E+00 WEIGHT= 8.760064E-01 (turns, 4th order)
419 ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order)
420 ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+00 (backbone-rotamer corr)
421 EDIHC= 0.000000E+00 (dihedral angle constraints)
422 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
423 UCONST= 0.000000E+00 (Constraint energy)
424 ETOT= 2.264125E+01 (total)
427 Kinetic energy 2.63515E+01
428 potential energy 2.26412E+01
429 total energy 4.89928E+01
431 maximum acceleration 9.59318E-01
433 Setup time 4.296875000000000E-002
434 acceleration/energy drift too large 10.3611455591722
435 8.95538054138852 split increased to 2 itime 7973
437 acceleration/energy drift too large 10.7010018249519
438 14.1093345874324 split increased to 2 itime 35685
440 acceleration/energy drift too large 6.58040443437058
441 10.8430547645034 split increased to 2 itime 59480
443 REMD synchro at 100000
444 ntwx_cache 1 1 1 1 1 1 1 1
446 REMD gather times= 35.2343750000000 0.000000000000000E+000
447 REMD writing rst time= 0.000000000000000E+000
448 REMD writing traj time= 3.906250000000000E-003
450 ACC 1 250.00000 1.00000 1
451 ACC 2 260.00000 0.00000 1
452 ACC 3 270.00000 0.00000 1
453 ACC 4 280.00000 1.00000 1
454 ACC 5 290.00000 1.00000 1
455 ACC 6 300.00000 1.00000 1
456 ACC 7 310.00000 0.00000 1
457 REMD scatter time= 0.000000000000000E+000
458 REMD exchange time= 3.906250000000000E-003
459 REMD synchro at 200000
460 ntwx_cache 1 1 1 1 1 1 1 1
462 REMD gather times= 70.9296875000000 0.000000000000000E+000
463 REMD writing rst time= 3.906250000000000E-003
464 REMD writing traj time= 0.000000000000000E+000
466 ACC 1 250.00000 0.50000 2
467 ACC 2 260.00000 0.50000 2
468 ACC 3 270.00000 0.00000 2
469 ACC 4 280.00000 1.00000 2
470 ACC 5 290.00000 1.00000 2
471 ACC 6 300.00000 0.50000 2
472 ACC 7 310.00000 0.50000 2
473 REMD scatter time= 0.000000000000000E+000
474 REMD exchange time= 3.906250000000000E-003
475 acceleration/energy drift too large 9.99275439499933
476 11.3664447489128 split increased to 2 itime 253885
478 REMD synchro at 300000
479 ntwx_cache 1 1 1 1 1 1 1 1
481 REMD gather times= 106.582031250000 0.000000000000000E+000
482 REMD writing rst time= 0.000000000000000E+000
483 REMD writing traj time= 3.906250000000000E-003
485 ACC 1 250.00000 0.33333 3
486 ACC 2 260.00000 0.66667 3
487 ACC 3 270.00000 0.00000 3
488 ACC 4 280.00000 1.00000 3
489 ACC 5 290.00000 0.66667 3
490 ACC 6 300.00000 0.66667 3
491 ACC 7 310.00000 0.66667 3
492 REMD scatter time= 0.000000000000000E+000
493 REMD exchange time= 3.906250000000000E-003
494 REMD synchro at 400000
495 ntwx_cache 1 1 1 1 1 1 1 1
497 REMD gather times= 142.128906250000 0.000000000000000E+000
498 REMD writing rst time= 0.000000000000000E+000
499 REMD writing traj time= 3.906250000000000E-003
501 ACC 1 250.00000 0.25000 4
502 ACC 2 260.00000 0.50000 4
503 ACC 3 270.00000 0.25000 4
504 ACC 4 280.00000 1.00000 4
505 ACC 5 290.00000 0.50000 4
506 ACC 6 300.00000 0.75000 4
507 ACC 7 310.00000 0.50000 4
508 REMD scatter time= 0.000000000000000E+000
509 REMD exchange time= 3.906250000000000E-003
510 REMD synchro at 500000
511 ntwx_cache 1 1 1 1 1 1 1 1
513 REMD gather times= 177.871093750000 0.000000000000000E+000
514 REMD writing rst time= 0.000000000000000E+000
515 REMD writing traj time= 3.906250000000000E-003
517 ACC 1 250.00000 0.20000 5
518 ACC 2 260.00000 0.60000 5
519 ACC 3 270.00000 0.40000 5
520 ACC 4 280.00000 0.80000 5
521 ACC 5 290.00000 0.60000 5
522 ACC 6 300.00000 0.80000 5
523 ACC 7 310.00000 0.60000 5
524 REMD scatter time= 0.000000000000000E+000
525 REMD exchange time= 3.906250000000000E-003
526 acceleration/energy drift too large 11.7543059086948
527 13.1635034452144 split increased to 2 itime 576653
529 REMD synchro at 600000
530 ntwx_cache 1 1 1 1 1 1 1 1
532 REMD gather times= 213.660156250000 0.000000000000000E+000
533 REMD writing rst time= 0.000000000000000E+000
534 REMD writing traj time= 0.000000000000000E+000
536 ACC 1 250.00000 0.16667 6
537 ACC 2 260.00000 0.66667 6
538 ACC 3 270.00000 0.50000 6
539 ACC 4 280.00000 0.66667 6
540 ACC 5 290.00000 0.66667 6
541 ACC 6 300.00000 0.83333 6
542 ACC 7 310.00000 0.50000 6
543 REMD scatter time= 0.000000000000000E+000
544 REMD exchange time= 0.000000000000000E+000
545 REMD synchro at 700000
546 ntwx_cache 1 1 1 1 1 1 1 1
548 REMD gather times= 249.472656250000 0.000000000000000E+000
549 REMD writing rst time= 3.906250000000000E-003
550 REMD writing traj time= 0.000000000000000E+000
552 ACC 1 250.00000 0.14286 7
553 ACC 2 260.00000 0.57143 7
554 ACC 3 270.00000 0.57143 7
555 ACC 4 280.00000 0.57143 7
556 ACC 5 290.00000 0.71429 7
557 ACC 6 300.00000 0.85714 7
558 ACC 7 310.00000 0.42857 7
559 REMD scatter time= 0.000000000000000E+000
560 REMD exchange time= 3.906250000000000E-003
561 REMD synchro at 800000
562 ntwx_cache 1 1 1 1 1 1 1 1
564 REMD gather times= 285.242187500000 0.000000000000000E+000
565 REMD writing rst time= 3.906250000000000E-003
566 REMD writing traj time= 0.000000000000000E+000
568 ACC 1 250.00000 0.12500 8
569 ACC 2 260.00000 0.50000 8
570 ACC 3 270.00000 0.50000 8
571 ACC 4 280.00000 0.50000 8
572 ACC 5 290.00000 0.75000 8
573 ACC 6 300.00000 0.75000 8
574 ACC 7 310.00000 0.50000 8
575 REMD scatter time= 0.000000000000000E+000
576 REMD exchange time= 3.906250000000000E-003
577 acceleration/energy drift too large 9.43075160355213
578 10.4589349545588 split increased to 2 itime 819675
580 acceleration/energy drift too large 15.4074171885134
581 24.6708605831319 split increased to 2 itime 847263
583 REMD synchro at 900000
584 ntwx_cache 1 1 1 1 1 1 1 1
586 REMD gather times= 320.910156250000 0.000000000000000E+000
587 REMD writing rst time= 0.000000000000000E+000
588 REMD writing traj time= 3.906250000000000E-003
590 ACC 1 250.00000 0.11111 9
591 ACC 2 260.00000 0.55556 9
592 ACC 3 270.00000 0.55556 9
593 ACC 4 280.00000 0.55556 9
594 ACC 5 290.00000 0.77778 9
595 ACC 6 300.00000 0.66667 9
596 ACC 7 310.00000 0.44444 9
597 REMD scatter time= 0.000000000000000E+000
598 REMD exchange time= 3.906250000000000E-003
599 REMD synchro at 1000000
600 ntwx_cache 1 1 1 1 1 1 1 1
602 writing restart at the end of run
605 =================================== Timing ===================================
607 MD calculations setup: 1.17188E-02
608 Energy & gradient evaluation: 3.36711E+02
609 Stochastic MD setup: 0.00000E+00
610 Stochastic MD step setup: 0.00000E+00
611 MD steps: 3.56805E+02
614 ============================ End of MD calculation ===========================
615 CG processor 0 is finishing work.
616 Total wall clock time 356.847656250000 sec