1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1L2Y_MREMD.inp
5 Output file : 1L2Y_MREMD.out_GB000
7 Sidechain potential file : /users/adam/unres/PARAM/scinter_GB.parm
8 SCp potential file : /users/adam/unres/PARAM/scp.parm
9 Electrostatic potential file : /users/adam/unres/PARAM/electr_631Gdp.parm
10 Cumulant coefficient file :
11 /users/adam/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
12 Torsional parameter file : /users/adam/unres/PARAM/torsion_631Gdp.parm
13 Double torsional parameter file :
14 /users/adam/unres/PARAM/torsion_double_631Gdp.parm
15 SCCOR parameter file : /users/adam/unres/PARAM/rotcorr_AM1.parm
16 Bond & inertia constant file : /users/adam/unres/PARAM/bond_AM1.parm
17 Bending parameter file : /users/adam/unres/PARAM/theta_abinitio.parm
18 Rotamer parameter file :
19 /users/adam/unres/PARAM/rotamers_AM1_aura.10022007.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 Mon Jun 11 09:53:12 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 ++++
50 Start reading THETA_PDB
53 Potential is GB , exponents are 6 12
55 Disulfide bridge parameters:
56 S-S bridge energy: -5.50
57 d0cm: 3.78 akcm: 15.10
58 akth: 11.00 akct: 12.00
59 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
60 MPI: node= 0 iseed(4)= 0 0 -46
62 ran_num 6.422640197456531E-013
68 Time limit (min): 960.0
70 Library routine used to diagonalize matrices.
72 =========================== Parameters of the MD run ===========================
75 positions: angstrom, time: 48.9 fs
76 velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2
77 energy: kcal/mol, temperature: K
79 Number of time steps: 200000
80 Initial time step of numerical integration: 0.10000 natural units
82 A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps.
83 Short-range force cutoff 2.00 lambda 0.30
84 Maximum acceleration threshold to reduce the time step/increase split number:**********
85 Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000
86 Maximum velocity threshold to reduce velocities: 20.00000
87 Frequency of property output: 20000
88 Frequency of coordinate output: 20000
89 Berendsen bath calculation
90 Temperature: 300.00000
91 Coupling constant (tau): 1.00000
92 Momenta will be reset at zero every 1000 steps
93 Velocities will be reset at random every 1000 steps
95 ============================== End of MD run setup =============================
103 tlist 2.00000000000000 2.00000000000000 2.00000000000000
104 2.00000000000000 2.00000000000000 2.00000000000000
105 2.00000000000000 2.00000000000000 2.00000000000000
106 2.00000000000000 2.00000000000000 2.00000000000000
107 2.00000000000000 2.00000000000000 2.00000000000000
109 mlist 250 260 270 280 290 300
110 310 320 330 340 350 360
112 Total number of replicas 5200
114 ============================== End of REMD run setup =============================
117 Energy-term weights (unscaled):
119 WSCC= 1.000000 (SC-SC)
120 WSCP= 1.233150 (SC-p)
121 WELEC= 0.844760 (p-p electr)
122 WVDWPP= 0.231730 (p-p VDW)
123 WBOND= 1.000000 (stretching)
124 WANG= 0.629540 (bending)
125 WSCLOC= 0.105540 (SC local)
126 WTOR= 1.843160 (torsional)
127 WTORD= 1.265710 (double torsional)
128 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
129 WEL_LOC= 0.373570 (multi-body 3-rd order)
130 WCORR4= 0.192120 (multi-body 4th order)
131 WCORR5= 0.000000 (multi-body 5th order)
132 WCORR6= 0.000000 (multi-body 6th order)
133 WSCCOR= 0.000000 (back-scloc correlation)
134 WTURN3= 1.403230 (turns, 3rd order)
135 WTURN4= 0.646730 (turns, 4th order)
136 WTURN6= 0.000000 (turns, 6th order)
138 Hydrogen-bonding correlation between contact pairs of peptide groups
140 Scaling factor of 1,4 SC-p interactions: 0.400
141 General scaling factor of SC-p interactions: 1.000
143 Energy-term weights (scaled):
145 WSCC= 1.000000 (SC-SC)
146 WSCP= 1.233150 (SC-p)
147 WELEC= 0.844760 (p-p electr)
148 WVDWPP= 0.231730 (p-p VDW)
149 WBOND= 1.000000 (stretching)
150 WANG= 0.629540 (bending)
151 WSCLOC= 0.105540 (SC local)
152 WTOR= 1.843160 (torsional)
153 WTORD= 1.265710 (double torsional)
154 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
155 WEL_LOC= 0.373570 (multi-body 3-rd order)
156 WCORR4= 0.192120 (multi-body 4th order)
157 WCORR5= 0.000000 (multi-body 5th order)
158 WCORR6= 0.000000 (multi-body 6th order)
159 WSCCOR= 0.000000 (back-scloc correlatkion)
160 WTURN3= 1.403230 (turns, 3rd order)
161 WTURN4= 0.646730 (turns, 4th order)
162 WTURN6= 0.000000 (turns, 6th order)
163 Reference temperature for weights calculation: 300.000000000000
164 Parameters of the SS-bond potential:
165 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
166 11.0000000000000 AKCT 12.0000000000000
167 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
169 EBR -5.50000000000000
170 PDB data will be read from file 1L2Y.pdb
172 Backbone and SC coordinates as read from the PDB
173 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051
174 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437
175 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850
176 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
177 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074
178 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853
179 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
180 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799
181 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146
182 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676
183 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593
184 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723
185 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058
186 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675
187 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546
188 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870
189 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986
190 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688
191 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856
192 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430
193 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488
194 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754
195 nsup= 20 nstart_sup= 2
219 Boundaries in phi angle sampling:
243 nsup= 20 nstart_sup= 2 nstart_seq= 2
244 NZ_START= 2 NZ_END= 21
246 Contact order: 0.308441558441558
247 Shifting contacts: 2 2
262 Extended chain initial geometry.
264 Geometry of the virtual chain.
265 Res d Theta Gamma Dsc Alpha Beta
266 D 1 0.000 0.000 0.000 0.000 0.000 0.000
267 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
268 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
269 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
270 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
271 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
272 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
273 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
274 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
275 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
276 GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000
277 GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000
278 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
279 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
280 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
281 GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000
282 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
283 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
284 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
285 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
286 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
287 D 22 3.800 90.000 180.000 0.000 0.000 0.000
290 ********************************************************************************
291 Processor 0: end reading molecular data.
292 ********************************************************************************
295 Replica exchange molecular dynamics (REMD) calculation.
297 ********************************************************************************
301 MREMD 32 time before 2.734375000000000E-002
303 i2rep 1 1 1 1 1 1 1 1 1 1
304 1 1 1 1 1 1 1 1 1 1 1
305 1 1 1 1 1 1 1 1 1 1 1
306 i2set 8 8 8 8 8 8 8 8 8 8
307 8 8 8 8 8 8 8 8 8 8 8
308 8 8 8 8 8 8 8 8 8 8 8
309 i,j,il,il1,i_index(i,j,il,il1)
310 ifirst 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100
311 e
\0 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201
312 Ê
\0 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250
313 nupa 1: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
314 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
315 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
317 nupa 2: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
318 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
319 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
321 nupa 3: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
322 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
323 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
325 nupa 4: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
326 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
327 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
329 nupa 5: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
330 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
331 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
333 nupa 6: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
334 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
335 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
337 nupa 7: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
338 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
339 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
341 nupa 8: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
342 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
343 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
345 nupa 9: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
346 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
347 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
349 nupa 10: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
350 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
351 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
353 nupa 11: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
354 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
355 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
357 nupa 12: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
358 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
359 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
361 nupa 13: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
362 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
363 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
365 nupa 14: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
366 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
367 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
369 nupa 15: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
370 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
371 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
373 nupa 16: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
374 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
375 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
377 nupa 17: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
378 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
379 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
381 nupa 18: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
382 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
383 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
385 nupa 19: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
386 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
387 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
389 nupa 20: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
390 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
391 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
393 nupa 21: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
394 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
395 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
397 nupa 22: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
398 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
399 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
401 nupa 23: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
402 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
403 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
405 nupa 24: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
406 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
407 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
409 nupa 25: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
410 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
411 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
413 nupa 26: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
414 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
415 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
417 nupa 27: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
418 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
419 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
421 nupa 28: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
422 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
423 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
425 nupa 29: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
426 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
427 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
429 nupa 30: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
430 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
431 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
433 nupa 31: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
434 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
435 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
437 nupa 32: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
438 _
\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
439 Æ
\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
441 REMD Temperature: 2.00000
442 ====================MD calculation start====================
443 Initial velocities randomly generated
445 0 0.00185 0.00513 -0.01480 0.00000 0.00000 0.00000
446 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
447 2 -0.02941 -0.01854 -0.00014 -0.00564 -0.00200 0.02023
448 3 0.02258 0.01686 0.01155 0.02139 0.01233 0.00763
449 4 0.00885 -0.00975 0.01201 0.00843 -0.00783 0.00268
450 5 0.00473 -0.00733 0.00680 0.00317 0.00216 -0.01201
451 6 0.00099 0.01343 -0.01201 -0.00133 0.00947 -0.01348
452 7 -0.00082 -0.00450 0.00299 -0.01548 0.00525 0.00370
453 8 -0.00147 0.01097 -0.00368 0.00189 0.00870 0.00304
454 9 -0.02160 -0.00158 0.00778 -0.01840 -0.01394 -0.00375
455 10 0.01148 -0.00494 -0.01499 0.01667 -0.01270 -0.01415
456 11 -0.01155 0.01074 -0.00060 0.00000 0.00000 0.00000
457 12 0.01612 -0.01981 0.00144 0.00000 0.00000 0.00000
458 13 -0.01250 0.02287 0.00592 0.00535 0.01210 0.00821
459 14 0.00907 -0.02608 0.01281 -0.00241 -0.00791 0.00441
460 15 0.01187 0.00844 -0.01939 -0.01137 0.00649 0.00625
461 16 -0.00977 0.01205 0.01225 0.00000 0.00000 0.00000
462 17 -0.00735 -0.01295 -0.01652 -0.00650 -0.00695 -0.00837
463 18 0.01971 0.00740 0.01147 -0.00169 0.00834 0.00401
464 19 -0.01172 -0.00590 -0.02379 -0.01013 -0.00560 -0.00243
465 20 0.02330 0.00737 0.04619 0.00192 0.01331 0.01573
466 21 0.00000 0.00000 0.00000 -0.01121 -0.00525 -0.01793
467 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
468 Calling the zero-angular momentum subroutine
469 vcm right after adjustment:
470 -1.378207892638125E-018 -5.104473676437501E-019 1.518580918740157E-018
473 alpha-carbon coordinates centroid coordinates
475 D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
476 ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044
477 LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795
478 TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147
479 ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530
480 GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291
481 TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994
482 LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795
483 LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786
484 ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078
485 GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000
486 GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000
487 PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456
488 SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587
489 SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587
490 GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000
491 ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767
492 PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456
493 PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456
494 PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456
495 SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587
496 D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000
498 Geometry of the virtual chain.
499 Res d Theta Gamma Dsc Alpha Beta
500 D 1 0.000 0.000 0.000 0.000 0.000 0.000
501 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
502 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
503 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
504 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
505 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
506 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
507 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
508 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
509 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
510 GLY 11 3.800 90.000 180.000 0.000 180.000 180.000
511 GLY 12 3.800 90.000 180.000 0.000 180.000 180.000
512 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
513 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
514 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
515 GLY 16 3.800 90.000 180.000 0.000 180.000 180.000
516 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
517 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
518 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
519 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
520 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
521 D 22 3.800 90.000 180.000 0.000 180.000 180.000
522 Potential energy and its components
524 Virtual-chain energies:
526 EVDW= -1.947821E+01 WEIGHT= 1.000000D+00 (SC-SC)
527 EVDW2= 2.387106E+01 WEIGHT= 1.233150D+00 (SC-p)
528 EES= -7.520330E+00 WEIGHT= 1.441297D+00 (p-p)
529 EVDWPP= -2.624923E+01 WEIGHT= 2.317300D-01 (p-p VDW)
530 ESTR= 1.118676E+02 WEIGHT= 1.000000D+00 (stretching)
531 EBE= -1.933948E+01 WEIGHT= 6.295400D-01 (bending)
532 ESC= 8.868295E+01 WEIGHT= 1.055400D-01 (SC local)
533 ETORS= 2.664535E-15 WEIGHT= 3.144728D+00 (torsional)
534 ETORSD= -2.547586E+00 WEIGHT= 1.531601D+00 (double torsional)
535 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
536 ECORR4= -4.501075E+00 WEIGHT= 2.071013D-01 (multi-body)
537 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
538 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
539 EELLO= 2.197932E+01 WEIGHT= 4.520469D-01 (electrostatic-local)
540 ETURN3= -1.258124E+00 WEIGHT= 1.698010D+00 (turns, 3rd order)
541 ETURN4= 9.498513E+00 WEIGHT= 6.971612D-01 (turns, 4th order)
542 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
543 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
544 EDIHC= 0.000000E+00 (dihedral angle constraints)
545 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
546 UCONST= 0.000000E+00 (Constraint energy)
547 ETOT= 1.116762E+02 (total)
550 Kinetic energy 2.10812E-01
551 potential energy 1.11676E+02
552 total energy 1.11887E+02
554 maximum acceleration 4.85929E+00
556 Setup time 3.125000000000000E-002
557 Velocities reset to random values, time 99.90
558 Velocities reset to random values, time 199.90
559 Velocities reset to random values, time 299.90
560 Velocities reset to random values, time 399.90
561 Velocities reset to random values, time 499.90
562 Velocities reset to random values, time 599.90
563 Velocities reset to random values, time 699.90
564 Velocities reset to random values, time 799.90
565 Velocities reset to random values, time 899.90
566 Velocities reset to random values, time 999.90
567 Velocities reset to random values, time 1099.90
568 Velocities reset to random values, time 1199.90
569 Velocities reset to random values, time 1299.90
570 Velocities reset to random values, time 1399.90
571 Velocities reset to random values, time 1499.90
572 Velocities reset to random values, time 1599.90
573 Velocities reset to random values, time 1699.90
574 Velocities reset to random values, time 1799.90
575 Velocities reset to random values, time 1899.90
576 Velocities reset to random values, time 1999.90
577 REMD synchro at 20000
578 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
580 REMD gather times= 6.60546875000000 0.000000000000000E+000
581 REMD writing rst time= 7.812500000000000E-003
582 REMD writing traj time= 0.000000000000000E+000
584 ACC 1 2.00000 0.64706 34
585 REMD scatter time= 0.000000000000000E+000
586 REMD exchange time= 7.812500000000000E-003
587 Velocities reset to random values, time 2099.90
588 Velocities reset to random values, time 2199.90
589 Velocities reset to random values, time 2299.90
590 Velocities reset to random values, time 2399.90
591 Velocities reset to random values, time 2499.90
592 Velocities reset to random values, time 2599.90
593 Velocities reset to random values, time 2699.90
594 Velocities reset to random values, time 2799.90
595 Velocities reset to random values, time 2899.90
596 Velocities reset to random values, time 2999.90
597 Velocities reset to random values, time 3099.90
598 Velocities reset to random values, time 3199.90
599 Velocities reset to random values, time 3299.90
600 Velocities reset to random values, time 3399.90
601 Velocities reset to random values, time 3499.90
602 Velocities reset to random values, time 3599.90
603 Velocities reset to random values, time 3699.90
604 Velocities reset to random values, time 3799.90
605 Velocities reset to random values, time 3899.90
606 Velocities reset to random values, time 3999.90
607 REMD synchro at 40000
608 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
610 REMD gather times= 12.4492187500000 0.000000000000000E+000
611 REMD writing rst time= 7.812500000000000E-003
612 REMD writing traj time= 0.000000000000000E+000
614 ACC 1 2.00000 0.39437 71
615 REMD scatter time= 0.000000000000000E+000
616 REMD exchange time= 7.812500000000000E-003
617 Velocities reset to random values, time 4099.90
618 Velocities reset to random values, time 4199.90
619 Velocities reset to random values, time 4299.90
620 Velocities reset to random values, time 4399.90
621 Velocities reset to random values, time 4499.90
622 Velocities reset to random values, time 4599.90
623 Velocities reset to random values, time 4699.90
624 Velocities reset to random values, time 4799.90
625 Velocities reset to random values, time 4899.90
626 Velocities reset to random values, time 4999.90
627 Velocities reset to random values, time 5099.90
628 Velocities reset to random values, time 5199.90
629 Velocities reset to random values, time 5299.90
630 Velocities reset to random values, time 5399.90
631 Velocities reset to random values, time 5499.90
632 Velocities reset to random values, time 5599.90
633 Velocities reset to random values, time 5699.90
634 Velocities reset to random values, time 5799.90
635 Velocities reset to random values, time 5899.90
636 Velocities reset to random values, time 5999.90
637 REMD synchro at 60000
638 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
640 REMD gather times= 18.3750000000000 0.000000000000000E+000
641 REMD writing rst time= 3.906250000000000E-003
642 REMD writing traj time= 0.000000000000000E+000
644 ACC 1 2.00000 0.30189 106
645 REMD scatter time= 0.000000000000000E+000
646 REMD exchange time= 3.906250000000000E-003
647 Velocities reset to random values, time 6099.90
648 Velocities reset to random values, time 6199.90
649 Velocities reset to random values, time 6299.90
650 Velocities reset to random values, time 6399.90
651 Velocities reset to random values, time 6499.90
652 Velocities reset to random values, time 6599.90
653 Velocities reset to random values, time 6699.90
654 Velocities reset to random values, time 6799.90
655 Velocities reset to random values, time 6899.90
656 Velocities reset to random values, time 6999.90
657 Velocities reset to random values, time 7099.90
658 Velocities reset to random values, time 7199.90
659 Velocities reset to random values, time 7299.90
660 Velocities reset to random values, time 7399.90
661 Velocities reset to random values, time 7499.90
662 Velocities reset to random values, time 7599.90
663 Velocities reset to random values, time 7699.90
664 Velocities reset to random values, time 7799.90
665 Velocities reset to random values, time 7899.90
666 Velocities reset to random values, time 7999.90
667 REMD synchro at 80000
668 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
670 REMD gather times= 24.7539062500000 0.000000000000000E+000
671 REMD writing rst time= 0.000000000000000E+000
672 REMD writing traj time= 3.906250000000000E-003
674 ACC 1 2.00000 0.24265 136
675 REMD scatter time= 0.000000000000000E+000
676 REMD exchange time= 3.906250000000000E-003
677 Velocities reset to random values, time 8099.90
678 Velocities reset to random values, time 8199.90
679 Velocities reset to random values, time 8299.90
680 Velocities reset to random values, time 8399.90
681 Velocities reset to random values, time 8499.90
682 Velocities reset to random values, time 8599.90
683 Velocities reset to random values, time 8699.90
684 Velocities reset to random values, time 8799.90
685 Velocities reset to random values, time 8899.90
686 Velocities reset to random values, time 8999.90
687 Velocities reset to random values, time 9099.90
688 Velocities reset to random values, time 9199.90
689 Velocities reset to random values, time 9299.90
690 Velocities reset to random values, time 9399.90
691 Velocities reset to random values, time 9499.90
692 Velocities reset to random values, time 9599.90
693 Velocities reset to random values, time 9699.90
694 Velocities reset to random values, time 9799.90
695 Velocities reset to random values, time 9899.90
696 Velocities reset to random values, time 9999.90
697 REMD synchro at 100000
698 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
700 REMD gather times= 31.7578125000000 0.000000000000000E+000
701 REMD writing rst time= 3.906250000000000E-003
702 REMD writing traj time= 7.812500000000000E-003
704 ACC 1 2.00000 0.19318 176
705 REMD scatter time= 0.000000000000000E+000
706 REMD exchange time= 1.171875000000000E-002
707 Velocities reset to random values, time 10099.90
708 Velocities reset to random values, time 10199.90
709 Velocities reset to random values, time 10299.90
710 Velocities reset to random values, time 10399.90
711 Velocities reset to random values, time 10499.90
712 Velocities reset to random values, time 10599.90
713 Velocities reset to random values, time 10699.90
714 Velocities reset to random values, time 10799.90
715 Velocities reset to random values, time 10899.90
716 Velocities reset to random values, time 10999.90
717 Velocities reset to random values, time 11099.90
718 Velocities reset to random values, time 11199.90
719 Velocities reset to random values, time 11299.90
720 Velocities reset to random values, time 11399.90
721 Velocities reset to random values, time 11499.90
722 Velocities reset to random values, time 11599.90
723 Velocities reset to random values, time 11699.90
724 Velocities reset to random values, time 11799.90
725 Velocities reset to random values, time 11899.90
726 Velocities reset to random values, time 11999.90
727 REMD synchro at 120000
728 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
730 REMD gather times= 39.6093750000000 0.000000000000000E+000
731 REMD writing rst time= 3.906250000000000E-003
732 REMD writing traj time= 3.906250000000000E-003
734 ACC 1 2.00000 0.16425 207
735 REMD scatter time= 0.000000000000000E+000
736 REMD exchange time= 7.812500000000000E-003
737 Velocities reset to random values, time 12099.90
738 Velocities reset to random values, time 12199.90
739 Velocities reset to random values, time 12299.90
740 Velocities reset to random values, time 12399.90
741 Velocities reset to random values, time 12499.90
742 Velocities reset to random values, time 12599.90
743 Velocities reset to random values, time 12699.90
744 Velocities reset to random values, time 12799.90
745 Velocities reset to random values, time 12899.90
746 Velocities reset to random values, time 12999.90
747 Velocities reset to random values, time 13099.90
748 Velocities reset to random values, time 13199.90
749 Velocities reset to random values, time 13299.90
750 Velocities reset to random values, time 13399.90
751 Velocities reset to random values, time 13499.90
752 Velocities reset to random values, time 13599.90
753 Velocities reset to random values, time 13699.90
754 Velocities reset to random values, time 13799.90
755 Velocities reset to random values, time 13899.90
756 Velocities reset to random values, time 13999.90
757 REMD synchro at 140000
758 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
760 REMD gather times= 47.3437500000000 0.000000000000000E+000
761 REMD writing rst time= 3.906250000000000E-003
762 REMD writing traj time= 3.906250000000000E-003
764 ACC 1 2.00000 0.14167 240
765 REMD scatter time= 0.000000000000000E+000
766 REMD exchange time= 7.812500000000000E-003
767 Velocities reset to random values, time 14099.90
768 Velocities reset to random values, time 14199.90
769 Velocities reset to random values, time 14299.90
770 Velocities reset to random values, time 14399.90
771 Velocities reset to random values, time 14499.90
772 Velocities reset to random values, time 14599.90
773 Velocities reset to random values, time 14699.90
774 Velocities reset to random values, time 14799.90
775 Velocities reset to random values, time 14899.90
776 Velocities reset to random values, time 14999.90
777 Velocities reset to random values, time 15099.90
778 Velocities reset to random values, time 15199.90
779 Velocities reset to random values, time 15299.90
780 Velocities reset to random values, time 15399.90
781 Velocities reset to random values, time 15499.90
782 Velocities reset to random values, time 15599.90
783 Velocities reset to random values, time 15699.90
784 Velocities reset to random values, time 15799.90
785 Velocities reset to random values, time 15899.90
786 Velocities reset to random values, time 15999.90
787 REMD synchro at 160000
788 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
790 REMD gather times= 53.2226562500000 0.000000000000000E+000
791 REMD writing rst time= 3.906250000000000E-003
792 REMD writing traj time= 0.000000000000000E+000
794 ACC 1 2.00000 0.12454 273
795 REMD scatter time= 0.000000000000000E+000
796 REMD exchange time= 3.906250000000000E-003
797 Velocities reset to random values, time 16099.90
798 Velocities reset to random values, time 16199.90
799 Velocities reset to random values, time 16299.90
800 Velocities reset to random values, time 16399.90
801 Velocities reset to random values, time 16499.90
802 Velocities reset to random values, time 16599.90
803 Velocities reset to random values, time 16699.90
804 Velocities reset to random values, time 16799.90
805 Velocities reset to random values, time 16899.90
806 Velocities reset to random values, time 16999.90
807 Velocities reset to random values, time 17099.90
808 Velocities reset to random values, time 17199.90
809 Velocities reset to random values, time 17299.90
810 Velocities reset to random values, time 17399.90
811 Velocities reset to random values, time 17499.90
812 Velocities reset to random values, time 17599.90
813 Velocities reset to random values, time 17699.90
814 Velocities reset to random values, time 17799.90
815 Velocities reset to random values, time 17899.90
816 Velocities reset to random values, time 17999.90
817 REMD synchro at 180000
818 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
820 REMD gather times= 59.0664062500000 0.000000000000000E+000
821 REMD writing rst time= 3.906250000000000E-003
822 REMD writing traj time= 0.000000000000000E+000
824 ACC 1 2.00000 0.11184 304
825 REMD scatter time= 0.000000000000000E+000
826 REMD exchange time= 3.906250000000000E-003
827 Velocities reset to random values, time 18099.90
828 Velocities reset to random values, time 18199.90
829 Velocities reset to random values, time 18299.90
830 Velocities reset to random values, time 18399.90
831 Velocities reset to random values, time 18499.90
832 Velocities reset to random values, time 18599.90
833 Velocities reset to random values, time 18699.90
834 Velocities reset to random values, time 18799.90
835 Velocities reset to random values, time 18899.90
836 Velocities reset to random values, time 18999.90
837 Velocities reset to random values, time 19099.90
838 Velocities reset to random values, time 19199.90
839 Velocities reset to random values, time 19299.90
840 Velocities reset to random values, time 19399.90
841 Velocities reset to random values, time 19499.90
842 Velocities reset to random values, time 19599.90
843 Velocities reset to random values, time 19699.90
844 Velocities reset to random values, time 19799.90
845 Velocities reset to random values, time 19899.90
846 Velocities reset to random values, time 19999.90
847 REMD synchro at 200000
848 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
850 writing restart at the end of run
853 =================================== Timing ===================================
855 MD calculations setup: 3.90625E-03
856 Energy & gradient evaluation: 5.57773E+01
857 Stochastic MD setup: 0.00000E+00
858 Stochastic MD step setup: 0.00000E+00
859 MD steps: 6.50742E+01
862 ============================ End of MD calculation ===========================
863 CG processor 0 is finishing work.
864 Total wall clock time 65.1054687500000 sec