1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
5 Output file : ala10.out_GB
7 Sidechain potential file :
8 ../../PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc
9 SCp potential file : ../../PARAM/scp.parm
10 Electrostatic potential file : ../../PARAM/electr_631Gdp.parm
11 Cumulant coefficient file : ../../PARAM/fourier_opt.parm.1igd_hc_iter3_3
12 Torsional parameter file : ../../PARAM/torsion_631Gdp.parm
13 Double torsional parameter file : ../../PARAM/torsion_double_631Gdp.parm
14 Bond & inertia constant file : ../../PARAM/bond.parm
15 Bending parameter file : ../../PARAM/thetaml.5parm
16 Rotamer parameter file : ../../PARAM/scgauss.parm
17 Threading database : ../../PARAM/patterns.cart
18 --------------------------------------------------------------------------------
19 ********************************************************************************
20 United-residue force field calculation - serial job.
21 ********************************************************************************
22 ### LAST MODIFIED 6/23/05 7:29PM by czarek
23 ++++ Compile info ++++
24 Version 2.3 build 2522
25 compiled Wed Feb 7 10:22:35 2007
26 compiled by adam@matrix
28 OS release: 2.4.20-28.7smp
29 OS version: #1 SMP Thu Dec 18 11:18:31 EST 2003
32 OPT = -fast -pc 64 -tp p6 \
33 -Minline=name:scalar2,scalar,transpose2,matvec2...
34 OPT1 = -C -g -fast -pc 64 -tp p6
37 BIN = ../bin/unres_MD_Tc-pgf90.exe
38 LIBS = -L../xdrf -lxdrf
39 CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI -DS...
42 objectCSA = unres_CSA.o arcos.o cartprint.o cha...
43 ++++ End of compile info ++++
45 Potential is GB , exponents are 6 12
47 Disulfide bridge parameters:
48 S-S bridge energy: -5.50
49 d0cm: 3.78 akcm: 15.10
50 akth: 11.00 akct: 12.00
51 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
52 Random seed: -1111333. -1111333
53 ran_num 0.3835691052412471
59 Time limit (min): 60.0
61 Library routine used to diagonalize matrices.
63 =========================== Parameters of the MD run ===========================
66 positions: angstrom, time: 48.9 fs
67 velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2
68 energy: kcal/mol, temperature: K
70 Number of time steps: 500000
71 Initial time step of numerical integration: 0.10000 natural units
73 Maximum acceleration threshold to scale down the time step: 1.00000
74 Maximum predicted energy drift to reduce the timestep: 10.00000
75 Maximum velocity threshold to reduce velocities: 20.00000
76 Frequency of property output: 100
77 Frequency of coordinate output: 1000
78 Berendsen bath calculation
79 Temperature: 300.00000
80 Coupling constant (tau): 0.10000
81 Momenta will be reset at zero every 1000 steps
82 Velocities will be reset at random every 1000 steps
84 ============================== End of MD run setup =============================
87 Energy-term weights (unscaled):
89 WSCC= 1.709050 (SC-SC)
91 WELEC= 1.066840 (p-p electr)
92 WVDWPP= 0.270440 (p-p VDW)
93 WBOND= 1.000000 (stretching)
94 WANG= 1.175360 (bending)
95 WSCLOC= 0.220700 (SC local)
96 WTOR= 2.657980 (torsional)
97 WTORD= 2.006460 (double torsional)
98 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
99 WEL_LOC= 0.427890 (multi-body 3-rd order)
100 WCORR4= 0.235410 (multi-body 4th order)
101 WCORR5= 0.000000 (multi-body 5th order)
102 WCORR6= 0.000000 (multi-body 6th order)
103 WTURN3= 1.681260 (turns, 3rd order)
104 WTURN4= 0.750800 (turns, 4th order)
105 WTURN6= 0.000000 (turns, 6th order)
107 Hydrogen-bonding correlation between contact pairs of peptide groups
109 Scaling factor of 1,4 SC-p interactions: 0.400
110 General scaling factor of SC-p interactions: 1.000
112 Energy-term weights (scaled):
114 WSCC= 1.709050 (SC-SC)
115 WSCP= 2.183100 (SC-p)
116 WELEC= 1.066840 (p-p electr)
117 WVDWPP= 0.270440 (p-p VDW)
118 WBOND= 1.000000 (stretching)
119 WANG= 1.175360 (bending)
120 WSCLOC= 0.220700 (SC local)
121 WTOR= 2.657980 (torsional)
122 WTORD= 2.006460 (double torsional)
123 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
124 WEL_LOC= 0.427890 (multi-body 3-rd order)
125 WCORR4= 0.235410 (multi-body 4th order)
126 WCORR5= 0.000000 (multi-body 5th order)
127 WCORR6= 0.000000 (multi-body 6th order)
128 WTURN3= 1.681260 (turns, 3rd order)
129 WTURN4= 0.750800 (turns, 4th order)
130 WTURN6= 0.000000 (turns, 6th order)
131 Reference temperature for weights calculation: 300.0000000000000
132 Parameters of the SS-bond potential:
133 D0CM 3.780000000000000 AKCM 15.10000000000000 AKTH
134 11.00000000000000 AKCT 12.00000000000000
135 V1SS -1.080000000000000 V2SS 7.610000000000000 V3SS
137 EBR -5.500000000000000
151 Boundaries in phi angle sampling:
164 NZ_START= 2 NZ_END= 11
166 Initial geometry will be read in.
168 Geometry of the virtual chain.
169 Res d Theta Phi Dsc Alpha Omega
170 D 1 0.000 0.000 0.000 0.000 0.000 0.000
171 ALA 2 3.800 0.000 0.000 0.743 110.000 -120.000
172 ALA 3 3.800 90.000 0.000 0.743 110.000 -120.000
173 ALA 4 3.800 90.000 180.000 0.743 110.000 -120.000
174 ALA 5 3.800 90.000 180.000 0.743 100.000 -120.000
175 ALA 6 3.800 90.000 180.000 0.743 110.000 -120.000
176 ALA 7 3.800 90.000 180.000 0.743 100.000 -120.000
177 ALA 8 3.800 90.000 180.000 0.743 110.000 -120.000
178 ALA 9 3.800 90.000 180.000 0.743 110.000 -120.000
179 ALA 10 3.800 90.000 180.000 0.743 110.000 -120.000
180 ALA 11 3.800 90.000 180.000 0.743 110.000 -120.000
181 D 12 3.800 90.000 180.000 0.000 0.000 0.000
184 ********************************************************************************
187 Calling hpb_partition
190 ====================MD calculation start====================
191 Initial velocities randomly generated
192 Initial backbone velocities
193 -0.1292044072347365 -0.1370883142294474 0.1450622066304738
194 0.1135659089946242 0.2531530570231780 -2.6565029694473186E-002
195 -0.1061937693833983 -0.1116623297125810 -0.1582134623125046
196 0.1545984092292579 -9.5458384361267345E-002 0.2197564080243345
197 3.9253268850590239E-002 0.1123725925807762 -0.1841480892990661
198 -6.8605618925982661E-002 9.0232818611994965E-002 4.2690022882654546E-002
199 4.2068927420239426E-002 -0.1660727793995226 6.3236006328115888E-002
200 -0.2246162891147453 -7.5204025657064495E-002 -4.4972087793837261E-003
201 0.1407143959355549 -3.4615621251325446E-003 0.2201998145518047
202 Initial side-chain velocities
203 4.0314066347349105E-002 -7.9452612396078042E-003 -8.4887510982620675E-002
204 0.2391429996690809 6.5174837396261882E-002 -0.2025565503235577
205 -5.7929614894672508E-002 -0.1091044722273856 -6.3463220383071519E-002
206 4.3971511738875755E-002 0.1425586201712362 0.1082168256426811
207 2.1022986530089516E-002 -3.7926561161191428E-002 -0.3459376038867435
208 -0.3216785073930533 -0.2271802994821818 -2.7866671764172763E-003
209 -4.3384536837065637E-002 -5.7857977536535330E-002 -0.1168367005191997
210 5.0313878916894144E-002 8.4990541332738250E-002 -3.4940810102709556E-004
211 0.2124368061520667 -0.1534799359509317 -0.3040129845249302
212 0.3262798718940485 0.2629052218443054 -0.3550178143255543
213 Calling the zero-angular momentum subroutine
214 vcm right after adjustment:
215 -5.3264073145434798E-018 1.5979221943630439E-017 -1.0652814629086960E-017
218 alpha-carbon coordinates centroid coordinates
220 D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
221 ALA( 2) 3.80000 0.00000 0.00000 3.73284 0.42654 0.60465
222 ALA( 3) 3.80000 -3.80000 0.00000 3.37346 -3.73284 -0.60465
223 ALA( 4) 7.60000 -3.80000 0.00000 7.53284 -3.37346 0.60465
224 ALA( 5) 7.60000 -7.60000 0.00000 7.25007 -7.43253 -0.63368
225 ALA( 6) 11.40000 -7.60000 0.00000 11.33284 -7.17346 0.60465
226 ALA( 7) 11.40000 -11.40000 0.00000 11.05007 -11.23253 -0.63368
227 ALA( 8) 15.20000 -11.40000 0.00000 15.13284 -10.97346 0.60465
228 ALA( 9) 15.20000 -15.20000 0.00000 14.77346 -15.13284 -0.60465
229 ALA( 10) 19.00000 -15.20000 0.00000 18.93284 -14.77346 0.60465
230 ALA( 11) 19.00000 -19.00000 0.00000 18.57346 -18.93284 -0.60465
231 D ( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000
233 Geometry of the virtual chain.
234 Res d Theta Phi Dsc Alpha Omega
235 D 1 0.000 0.000 0.000 0.000 0.000 0.000
236 ALA 2 3.800 0.000 0.000 0.743 110.000 -120.000
237 ALA 3 3.800 90.000 0.000 0.743 110.000 -120.000
238 ALA 4 3.800 90.000 180.000 0.743 110.000 -120.000
239 ALA 5 3.800 90.000 180.000 0.743 100.000 -120.000
240 ALA 6 3.800 90.000 180.000 0.743 110.000 -120.000
241 ALA 7 3.800 90.000 180.000 0.743 100.000 -120.000
242 ALA 8 3.800 90.000 180.000 0.743 110.000 -120.000
243 ALA 9 3.800 90.000 180.000 0.743 110.000 -120.000
244 ALA 10 3.800 90.000 180.000 0.743 110.000 -120.000
245 ALA 11 3.800 90.000 180.000 0.743 110.000 -120.000
246 D 12 3.800 90.000 180.000 0.000 0.000 180.000
247 Potential energy and its components
248 14.35302171786832 -15.42067003873394 10.45502236762420
249 -3.731027523592732 -2.225630652057018 0.0000000000000000
250 0.0000000000000000 16.44792980844787 -1.490244503790861
251 6.106255838619212 0.0000000000000000 -2.106037555706406
252 94.24774722083271 0.0000000000000000 -0.9403905000000000
253 0.0000000000000000 -11.71261261559355 1.5345809796877492E-027
254 0.0000000000000000 0.0000000000000000 0.0000000000000000
256 Initial: Kinetic energy 14.85089585356783 potential energy
257 14.35302171786832 total energy 29.20391757143616
258 maximum acceleration 0.1619111320559680
259 Velocities reset to random values, time 90.09
260 Momenta zeroed out, time 90.09
261 Velocities reset to random values, time 184.26
262 Momenta zeroed out, time 184.26
263 Velocities reset to random values, time 284.11
264 Momenta zeroed out, time 284.11
265 Velocities reset to random values, time 375.30
266 Momenta zeroed out, time 375.30
267 Velocities reset to random values, time 472.13
268 Momenta zeroed out, time 472.13
269 Velocities reset to random values, time 565.04
270 Momenta zeroed out, time 565.04
271 Velocities reset to random values, time 645.31
272 Momenta zeroed out, time 645.31
273 Velocities reset to random values, time 733.33
274 Momenta zeroed out, time 733.33
275 Velocities reset to random values, time 817.30
276 Momenta zeroed out, time 817.30
277 Velocities reset to random values, time 885.07
278 Momenta zeroed out, time 885.07
279 Velocities reset to random values, time 973.56
280 Momenta zeroed out, time 973.56
281 Velocities reset to random values, time 1044.03
282 Momenta zeroed out, time 1044.03
283 Velocities reset to random values, time 1129.11
284 Momenta zeroed out, time 1129.11
285 Velocities reset to random values, time 1210.34
286 Momenta zeroed out, time 1210.34
287 Velocities reset to random values, time 1308.81
288 Momenta zeroed out, time 1308.81
289 Velocities reset to random values, time 1398.10
290 Momenta zeroed out, time 1398.10
291 Velocities reset to random values, time 1488.18
292 Momenta zeroed out, time 1488.18
293 Velocities reset to random values, time 1576.23
294 Momenta zeroed out, time 1576.23
295 Velocities reset to random values, time 1656.58
296 Momenta zeroed out, time 1656.58
297 Velocities reset to random values, time 1741.96
298 Momenta zeroed out, time 1741.96
299 Velocities reset to random values, time 1822.02
300 Momenta zeroed out, time 1822.02
301 Velocities reset to random values, time 1911.10
302 Momenta zeroed out, time 1911.10
303 Velocities reset to random values, time 1994.19
304 Momenta zeroed out, time 1994.19
305 Velocities reset to random values, time 2082.13
306 Momenta zeroed out, time 2082.13
307 Velocities reset to random values, time 2171.56
308 Momenta zeroed out, time 2171.56
309 Velocities reset to random values, time 2261.50
310 Momenta zeroed out, time 2261.50
311 Velocities reset to random values, time 2357.68
312 Momenta zeroed out, time 2357.68
313 Velocities reset to random values, time 2444.83
314 Momenta zeroed out, time 2444.83
315 Velocities reset to random values, time 2539.41
316 Momenta zeroed out, time 2539.41
317 Velocities reset to random values, time 2630.91
318 Momenta zeroed out, time 2630.91
319 Velocities reset to random values, time 2712.43
320 Momenta zeroed out, time 2712.43
321 Velocities reset to random values, time 2808.17
322 Momenta zeroed out, time 2808.17
323 Velocities reset to random values, time 2892.92
324 Momenta zeroed out, time 2892.92
325 Velocities reset to random values, time 2982.55
326 Momenta zeroed out, time 2982.55
327 Velocities reset to random values, time 3078.38
328 Momenta zeroed out, time 3078.38
329 Velocities reset to random values, time 3165.40
330 Momenta zeroed out, time 3165.40
331 Velocities reset to random values, time 3257.59
332 Momenta zeroed out, time 3257.59
333 Velocities reset to random values, time 3346.26
334 Momenta zeroed out, time 3346.26
335 Velocities reset to random values, time 3415.63
336 Momenta zeroed out, time 3415.63
337 Velocities reset to random values, time 3492.93
338 Momenta zeroed out, time 3492.93
339 Velocities reset to random values, time 3582.73
340 Momenta zeroed out, time 3582.73
341 Velocities reset to random values, time 3654.67
342 Momenta zeroed out, time 3654.67
343 Velocities reset to random values, time 3733.08
344 Momenta zeroed out, time 3733.08
345 Velocities reset to random values, time 3805.42
346 Momenta zeroed out, time 3805.42
347 Velocities reset to random values, time 3882.53
348 Momenta zeroed out, time 3882.53
349 Velocities reset to random values, time 3963.40
350 Momenta zeroed out, time 3963.40
351 Velocities reset to random values, time 4058.64
352 Momenta zeroed out, time 4058.64
353 Velocities reset to random values, time 4142.28
354 Momenta zeroed out, time 4142.28
355 Velocities reset to random values, time 4232.44
356 Momenta zeroed out, time 4232.44
357 Velocities reset to random values, time 4324.37
358 Momenta zeroed out, time 4324.37
359 Velocities reset to random values, time 4420.21
360 Momenta zeroed out, time 4420.21
361 Velocities reset to random values, time 4513.30
362 Momenta zeroed out, time 4513.30
363 Velocities reset to random values, time 4613.30
364 Momenta zeroed out, time 4613.30
365 Velocities reset to random values, time 4699.69
366 Momenta zeroed out, time 4699.69
367 Velocities reset to random values, time 4798.17
368 Momenta zeroed out, time 4798.17
369 Velocities reset to random values, time 4892.12
370 Momenta zeroed out, time 4892.12
371 Velocities reset to random values, time 4983.29
372 Momenta zeroed out, time 4983.29
373 Velocities reset to random values, time 5069.99
374 Momenta zeroed out, time 5069.99
375 Velocities reset to random values, time 5157.33
376 Momenta zeroed out, time 5157.33
377 Velocities reset to random values, time 5247.60
378 Momenta zeroed out, time 5247.60
379 Velocities reset to random values, time 5337.73
380 Momenta zeroed out, time 5337.73
381 Velocities reset to random values, time 5426.82
382 Momenta zeroed out, time 5426.82
383 Velocities reset to random values, time 5509.17
384 Momenta zeroed out, time 5509.17
385 Velocities reset to random values, time 5594.53
386 Momenta zeroed out, time 5594.53
387 Velocities reset to random values, time 5682.27
388 Momenta zeroed out, time 5682.27
389 Velocities reset to random values, time 5760.23
390 Momenta zeroed out, time 5760.23
391 Velocities reset to random values, time 5849.96
392 Momenta zeroed out, time 5849.96
393 Velocities reset to random values, time 5934.22
394 Momenta zeroed out, time 5934.22
395 Velocities reset to random values, time 6032.72
396 Momenta zeroed out, time 6032.72
397 Velocities reset to random values, time 6122.66
398 Momenta zeroed out, time 6122.66
399 Velocities reset to random values, time 6221.07
400 Momenta zeroed out, time 6221.07
401 Velocities reset to random values, time 6317.13
402 Momenta zeroed out, time 6317.13
403 Velocities reset to random values, time 6403.20
404 Momenta zeroed out, time 6403.20
405 Velocities reset to random values, time 6491.03
406 Momenta zeroed out, time 6491.03
407 Velocities reset to random values, time 6588.75
408 Momenta zeroed out, time 6588.75
409 Velocities reset to random values, time 6679.63
410 Momenta zeroed out, time 6679.63
411 Velocities reset to random values, time 6765.39
412 Momenta zeroed out, time 6765.39
413 Velocities reset to random values, time 6839.17
414 Momenta zeroed out, time 6839.17
415 Velocities reset to random values, time 6930.56
416 Momenta zeroed out, time 6930.56
417 Velocities reset to random values, time 7016.19
418 Momenta zeroed out, time 7016.19
419 Velocities reset to random values, time 7091.43
420 Momenta zeroed out, time 7091.43
421 Velocities reset to random values, time 7166.24
422 Momenta zeroed out, time 7166.24
423 Velocities reset to random values, time 7242.64
424 Momenta zeroed out, time 7242.64
425 Velocities reset to random values, time 7321.83
426 Momenta zeroed out, time 7321.83
427 Velocities reset to random values, time 7411.81
428 Momenta zeroed out, time 7411.81
429 Velocities reset to random values, time 7505.37
430 Momenta zeroed out, time 7505.37
431 Velocities reset to random values, time 7583.27
432 Momenta zeroed out, time 7583.27
433 Velocities reset to random values, time 7672.63
434 Momenta zeroed out, time 7672.63
435 Velocities reset to random values, time 7761.68
436 Momenta zeroed out, time 7761.68
437 Velocities reset to random values, time 7849.80
438 Momenta zeroed out, time 7849.80
439 Velocities reset to random values, time 7925.51
440 Momenta zeroed out, time 7925.51
441 Velocities reset to random values, time 8025.51
442 Momenta zeroed out, time 8025.51
443 Velocities reset to random values, time 8117.00
444 Momenta zeroed out, time 8117.00
445 Velocities reset to random values, time 8215.04
446 Momenta zeroed out, time 8215.04
447 Velocities reset to random values, time 8308.24
448 Momenta zeroed out, time 8308.24
449 Velocities reset to random values, time 8402.61
450 Momenta zeroed out, time 8402.61
451 Velocities reset to random values, time 8490.83
452 Momenta zeroed out, time 8490.83
453 Velocities reset to random values, time 8581.69
454 Momenta zeroed out, time 8581.69
455 Velocities reset to random values, time 8668.78
456 Momenta zeroed out, time 8668.78
457 Velocities reset to random values, time 8741.80
458 Momenta zeroed out, time 8741.80
459 Velocities reset to random values, time 8832.10
460 Momenta zeroed out, time 8832.10
461 Velocities reset to random values, time 8901.77
462 Momenta zeroed out, time 8901.77
463 Velocities reset to random values, time 8987.31
464 Momenta zeroed out, time 8987.31
465 Velocities reset to random values, time 9072.44
466 Momenta zeroed out, time 9072.44
467 Velocities reset to random values, time 9154.87
468 Momenta zeroed out, time 9154.87
469 Velocities reset to random values, time 9253.99
470 Momenta zeroed out, time 9253.99
471 Velocities reset to random values, time 9343.11
472 Momenta zeroed out, time 9343.11
473 Velocities reset to random values, time 9423.26
474 Momenta zeroed out, time 9423.26
475 Velocities reset to random values, time 9522.13
476 Momenta zeroed out, time 9522.13
477 Velocities reset to random values, time 9607.77
478 Momenta zeroed out, time 9607.77
479 Velocities reset to random values, time 9692.55
480 Momenta zeroed out, time 9692.55
481 Velocities reset to random values, time 9785.60
482 Momenta zeroed out, time 9785.60
483 Velocities reset to random values, time 9874.90
484 Momenta zeroed out, time 9874.90
485 Velocities reset to random values, time 9969.92
486 Momenta zeroed out, time 9969.92
487 Velocities reset to random values, time 10055.78
488 Momenta zeroed out, time 10055.78
489 Velocities reset to random values, time 10148.50
490 Momenta zeroed out, time 10148.50
491 Velocities reset to random values, time 10243.51
492 Momenta zeroed out, time 10243.51
493 Velocities reset to random values, time 10332.02
494 Momenta zeroed out, time 10332.02
495 Velocities reset to random values, time 10419.58
496 Momenta zeroed out, time 10419.58
497 Velocities reset to random values, time 10515.48
498 Momenta zeroed out, time 10515.48
499 Velocities reset to random values, time 10604.77
500 Momenta zeroed out, time 10604.77
501 Velocities reset to random values, time 10698.96
502 Momenta zeroed out, time 10698.96
503 Velocities reset to random values, time 10789.89
504 Momenta zeroed out, time 10789.89
505 Velocities reset to random values, time 10880.42
506 Momenta zeroed out, time 10880.42
507 Velocities reset to random values, time 10972.42
508 Momenta zeroed out, time 10972.42
509 Velocities reset to random values, time 11058.31
510 Momenta zeroed out, time 11058.31
511 Velocities reset to random values, time 11158.22
512 Momenta zeroed out, time 11158.22
513 Velocities reset to random values, time 11250.66
514 Momenta zeroed out, time 11250.66
515 Velocities reset to random values, time 11346.08
516 Momenta zeroed out, time 11346.08
517 Velocities reset to random values, time 11412.95
518 Momenta zeroed out, time 11412.95
519 Velocities reset to random values, time 11511.50
520 Momenta zeroed out, time 11511.50
521 Velocities reset to random values, time 11610.51
522 Momenta zeroed out, time 11610.51
523 Velocities reset to random values, time 11693.23
524 Momenta zeroed out, time 11693.23
525 Velocities reset to random values, time 11773.02
526 Momenta zeroed out, time 11773.02
527 Velocities reset to random values, time 11873.02
528 Momenta zeroed out, time 11873.02
529 Velocities reset to random values, time 11968.40
530 Momenta zeroed out, time 11968.40
531 Velocities reset to random values, time 12053.64
532 Momenta zeroed out, time 12053.64
533 Velocities reset to random values, time 12152.66
534 Momenta zeroed out, time 12152.66
535 Velocities reset to random values, time 12249.84
536 Momenta zeroed out, time 12249.84
537 Velocities reset to random values, time 12349.84
538 Momenta zeroed out, time 12349.84
539 Velocities reset to random values, time 12439.23
540 Momenta zeroed out, time 12439.23
541 Velocities reset to random values, time 12535.11
542 Momenta zeroed out, time 12535.11
543 Velocities reset to random values, time 12632.81
544 Momenta zeroed out, time 12632.81
545 Velocities reset to random values, time 12728.32
546 Momenta zeroed out, time 12728.32
547 Velocities reset to random values, time 12817.06
548 Momenta zeroed out, time 12817.06
549 Velocities reset to random values, time 12901.54
550 Momenta zeroed out, time 12901.54
551 Velocities reset to random values, time 12985.20
552 Momenta zeroed out, time 12985.20
553 Velocities reset to random values, time 13066.11
554 Momenta zeroed out, time 13066.11
555 Velocities reset to random values, time 13152.92
556 Momenta zeroed out, time 13152.92
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681 Velocities reset to random values, time 18849.53
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1084 Momenta zeroed out, time 36855.31
1085 Velocities reset to random values, time 36944.41
1086 Momenta zeroed out, time 36944.41
1087 Velocities reset to random values, time 37037.91
1088 Momenta zeroed out, time 37037.91
1089 Velocities reset to random values, time 37135.23
1090 Momenta zeroed out, time 37135.23
1091 Velocities reset to random values, time 37234.30
1092 Momenta zeroed out, time 37234.30
1093 Velocities reset to random values, time 37322.02
1094 Momenta zeroed out, time 37322.02
1095 Velocities reset to random values, time 37414.56
1096 Momenta zeroed out, time 37414.56
1097 Velocities reset to random values, time 37508.46
1098 Momenta zeroed out, time 37508.46
1099 Velocities reset to random values, time 37602.17
1100 Momenta zeroed out, time 37602.17
1101 Velocities reset to random values, time 37687.71
1102 Momenta zeroed out, time 37687.71
1103 Velocities reset to random values, time 37786.16
1104 Momenta zeroed out, time 37786.16
1105 Velocities reset to random values, time 37874.23
1106 Momenta zeroed out, time 37874.23
1107 Velocities reset to random values, time 37960.17
1108 Momenta zeroed out, time 37960.17
1109 Velocities reset to random values, time 38056.97
1110 Momenta zeroed out, time 38056.97
1111 Velocities reset to random values, time 38144.68
1112 Momenta zeroed out, time 38144.68
1113 Velocities reset to random values, time 38239.18
1114 Momenta zeroed out, time 38239.18
1115 Velocities reset to random values, time 38315.09
1116 Momenta zeroed out, time 38315.09
1117 Velocities reset to random values, time 38393.93
1118 Momenta zeroed out, time 38393.93
1119 Velocities reset to random values, time 38479.44
1120 Momenta zeroed out, time 38479.44
1121 Velocities reset to random values, time 38563.18
1122 Momenta zeroed out, time 38563.18
1123 Velocities reset to random values, time 38655.37
1124 Momenta zeroed out, time 38655.37
1125 Velocities reset to random values, time 38741.43
1126 Momenta zeroed out, time 38741.43
1127 Velocities reset to random values, time 38819.00
1128 Momenta zeroed out, time 38819.00
1129 Velocities reset to random values, time 38907.76
1130 Momenta zeroed out, time 38907.76
1131 Velocities reset to random values, time 38996.98
1132 Momenta zeroed out, time 38996.98
1133 Velocities reset to random values, time 39084.85
1134 Momenta zeroed out, time 39084.85
1135 Velocities reset to random values, time 39180.87
1136 Momenta zeroed out, time 39180.87
1137 Velocities reset to random values, time 39272.41
1138 Momenta zeroed out, time 39272.41
1139 Velocities reset to random values, time 39370.86
1140 Momenta zeroed out, time 39370.86
1141 Velocities reset to random values, time 39460.72
1142 Momenta zeroed out, time 39460.72
1143 Velocities reset to random values, time 39556.91
1144 Momenta zeroed out, time 39556.91
1145 Velocities reset to random values, time 39640.07
1146 Momenta zeroed out, time 39640.07
1147 Velocities reset to random values, time 39731.70
1148 Momenta zeroed out, time 39731.70
1149 Velocities reset to random values, time 39821.52
1150 Momenta zeroed out, time 39821.52
1151 Velocities reset to random values, time 39910.59
1152 Momenta zeroed out, time 39910.59
1153 Velocities reset to random values, time 40001.02
1154 Momenta zeroed out, time 40001.02
1155 Velocities reset to random values, time 40093.30
1156 Momenta zeroed out, time 40093.30
1157 Velocities reset to random values, time 40187.72
1158 Momenta zeroed out, time 40187.72
1159 Velocities reset to random values, time 40282.80
1160 Momenta zeroed out, time 40282.80
1161 Velocities reset to random values, time 40382.80
1162 Momenta zeroed out, time 40382.80
1163 Velocities reset to random values, time 40472.50
1164 Momenta zeroed out, time 40472.50
1165 Velocities reset to random values, time 40572.50
1166 Momenta zeroed out, time 40572.50
1167 Velocities reset to random values, time 40662.02
1168 Momenta zeroed out, time 40662.02
1169 Velocities reset to random values, time 40749.53
1170 Momenta zeroed out, time 40749.53
1171 Velocities reset to random values, time 40828.44
1172 Momenta zeroed out, time 40828.44
1173 Velocities reset to random values, time 40921.02
1174 Momenta zeroed out, time 40921.02
1175 Velocities reset to random values, time 41010.59
1176 Momenta zeroed out, time 41010.59
1177 Velocities reset to random values, time 41102.84
1178 Momenta zeroed out, time 41102.84
1179 Velocities reset to random values, time 41194.64
1180 Momenta zeroed out, time 41194.64
1181 Velocities reset to random values, time 41291.01
1182 Momenta zeroed out, time 41291.01
1183 Velocities reset to random values, time 41385.90
1184 Momenta zeroed out, time 41385.90
1185 Velocities reset to random values, time 41480.14
1186 Momenta zeroed out, time 41480.14
1187 Velocities reset to random values, time 41573.58
1188 Momenta zeroed out, time 41573.58
1189 Velocities reset to random values, time 41639.97
1190 Momenta zeroed out, time 41639.97
1191 Velocities reset to random values, time 41737.27
1192 Momenta zeroed out, time 41737.27
1193 Velocities reset to random values, time 41828.32
1194 Momenta zeroed out, time 41828.32
1195 Velocities reset to random values, time 41916.32
1196 Momenta zeroed out, time 41916.32
1197 Velocities reset to random values, time 42007.39
1198 Momenta zeroed out, time 42007.39
1199 Velocities reset to random values, time 42096.76
1200 Momenta zeroed out, time 42096.76
1201 Velocities reset to random values, time 42177.63
1202 Momenta zeroed out, time 42177.63
1203 Velocities reset to random values, time 42264.16
1204 Momenta zeroed out, time 42264.16
1205 Velocities reset to random values, time 42355.22
1206 Momenta zeroed out, time 42355.22
1207 Velocities reset to random values, time 42452.39
1208 Momenta zeroed out, time 42452.39
1209 Velocities reset to random values, time 42534.59
1210 Momenta zeroed out, time 42534.59
1211 Velocities reset to random values, time 42627.49
1212 Momenta zeroed out, time 42627.49
1213 Velocities reset to random values, time 42702.05
1214 Momenta zeroed out, time 42702.05
1215 Velocities reset to random values, time 42786.66
1216 Momenta zeroed out, time 42786.66
1217 Velocities reset to random values, time 42877.93
1218 Momenta zeroed out, time 42877.93
1219 Velocities reset to random values, time 42959.51
1220 Momenta zeroed out, time 42959.51
1221 Velocities reset to random values, time 43035.82
1222 Momenta zeroed out, time 43035.82
1223 Velocities reset to random values, time 43121.71
1224 Momenta zeroed out, time 43121.71
1225 Velocities reset to random values, time 43219.51
1226 Momenta zeroed out, time 43219.51
1227 Velocities reset to random values, time 43319.51
1228 Momenta zeroed out, time 43319.51
1229 Velocities reset to random values, time 43396.36
1230 Momenta zeroed out, time 43396.36
1231 Velocities reset to random values, time 43495.57
1232 Momenta zeroed out, time 43495.57
1233 Velocities reset to random values, time 43578.00
1234 Momenta zeroed out, time 43578.00
1235 Velocities reset to random values, time 43669.05
1236 Momenta zeroed out, time 43669.05
1237 Velocities reset to random values, time 43754.93
1238 Momenta zeroed out, time 43754.93
1239 Velocities reset to random values, time 43848.03
1240 Momenta zeroed out, time 43848.03
1241 Velocities reset to random values, time 43936.26
1242 Momenta zeroed out, time 43936.26
1243 Velocities reset to random values, time 44018.94
1244 Momenta zeroed out, time 44018.94
1245 Velocities reset to random values, time 44112.28
1246 Momenta zeroed out, time 44112.28
1247 Velocities reset to random values, time 44196.69
1248 Momenta zeroed out, time 44196.69
1249 Velocities reset to random values, time 44290.60
1250 Momenta zeroed out, time 44290.60
1251 Velocities reset to random values, time 44377.64
1252 Momenta zeroed out, time 44377.64
1253 Velocities reset to random values, time 44465.37
1254 Momenta zeroed out, time 44465.37
1255 Velocities reset to random values, time 44563.63
1256 Momenta zeroed out, time 44563.63
1257 Velocities reset to random values, time 44638.85
1258 Momenta zeroed out, time 44638.85
1261 =================================== Timing ===================================
1263 MD calculations setup: 2.00000E-02
1264 Energy & gradient evaluation: 1.87100E+02
1265 Stochastic MD setup: 0.00000E+00
1266 Stochastic MD step setup: 0.00000E+00
1267 MD steps: 2.07390E+02
1270 ============================ End of MD calculation ===========================
1273 ***** Computation time: 0 hours 3 minutes 27 seconds *****