1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 4P5_iter33_3_i3.inp
5 Output file : 4P5_iter33_3_i3.out_GB000
7 Sidechain potential file : /users2/czarek/UNRES/GIT/unres/PARAM/sc_GB_opt.4P5_iter33_3r
8 SCp potential file : /users2/czarek/UNRES/GIT/unres/PARAM/scp.parm
9 Electrostatic potential file : /users2/czarek/UNRES/GIT/unres/PARAM/electr_631Gdp.parm
10 Cumulant coefficient file : /users2/czarek/UNRES/GIT/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
11 Torsional parameter file : /users2/czarek/UNRES/GIT/unres/PARAM/torsion_631Gdp.parm
12 Double torsional parameter file : /users2/czarek/UNRES/GIT/unres/PARAM/torsion_double_631Gdp.parm
13 SCCOR parameter file : /users2/czarek/UNRES/GIT/unres/PARAM/rotcorr_AM1.parm
14 Bond & inertia constant file : /users2/czarek/UNRES/GIT/unres/PARAM/bond.parm
15 Bending parameter file : /users2/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm
16 Rotamer parameter file : /users2/czarek/UNRES/GIT/unres/PARAM/scgauss.parm
17 Threading database : /users2/czarek/UNRES/GIT/unres/PARAM/patterns.cart
18 --------------------------------------------------------------------------------
19 ********************************************************************************
20 United-residue force field calculation - parallel job.
21 ********************************************************************************
22 ### LAST MODIFIED 11/03/09 1:19PM by czarek
23 ++++ Compile info ++++
24 Version 0.40360 build 5
25 compiled Fri Dec 5 13:03:26 2014
26 compiled by czarek@piasek4
28 OS release: 3.2.0-70-generic
29 OS version: #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014
31 INSTALL_DIR = /users/software/mpich2-1.4.1p1_gnu
34 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
35 FFLAGS1 = -c -I$(INSTALL_DIR)/include
36 FFLAGS2 = -c -O0 -I$(INSTALL_DIR)/include
37 FFLAGS3 = -c -O -I$(INSTALL_DIR)/include
38 FFLAGSE = -c -O3 -I$(INSTALL_DIR)/include
39 LIBS = -L$(INSTALL_DIR)/lib -lmpich -lmpl
42 object = unres_csa.o arcos.o cartprint.o chainb...
43 GAB: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD64 ...
44 GAB: BIN = ../../../bin/unres/CSA/unres_csa_gfo...
45 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD...
46 E0LL2Y: BIN = ../../../bin/unres/CSA/unres_csa_...
47 CASP3: CPPFLAGS = -DLINUX -DG77 -DISNAN -DMP -D...
48 CASP3: BIN = ../../../bin/unres/CSA/unres_csa_g...
49 4P: CPPFLAGS = -DLINUX -DG77 -DISNAN -DMP -DMPI...
50 4P: BIN = ../../../bin/unres/CSA/unres_csa_gfor...
51 ++++ End of compile info ++++
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= -540860
61 ran_num 0.98779134054523510
67 Time limit (min): 960.0
69 Library routine used to diagonalize matrices.
71 ********************************************************************************
72 Options in energy minimization:
73 ********************************************************************************
74 MaxMin: 2000 MaxFun: 5000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04
76 Energy-term weights (unscaled):
78 WSCC= 1.000000 (SC-SC)
80 WELEC= 0.068330 (p-p electr)
81 WVDWPP= 0.068330 (p-p VDW)
82 WBOND= 1.000000 (stretching)
83 WANG= 4.155260 (bending)
84 WSCLOC= 0.167610 (SC local)
85 WTOR= 2.995460 (torsional)
86 WTORD= 2.897200 (double torsional)
87 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
88 WEL_LOC= 1.600720 (multi-body 3-rd order)
89 WCORR4= 1.989890 (multi-body 4th order)
90 WCORR5= 0.000000 (multi-body 5th order)
91 WCORR6= 0.000000 (multi-body 6th order)
92 WSCCOR= 0.000000 (back-scloc correlation)
93 WTURN3= 2.363510 (turns, 3rd order)
94 WTURN4= 1.340510 (turns, 4th order)
95 WTURN6= 0.000000 (turns, 6th order)
96 WDFA_D= 0.000000 (DFA, distance)
97 WDFA_T= 0.000000 (DFA, torsional)
98 WDFA_N= 0.000000 (DFA, number of neighbor)
99 WDFA_B= 0.000000 (DFA, beta formation)
101 Hydrogen-bonding correlation between contact pairs of peptide groups
103 Scaling factor of 1,4 SC-p interactions: 0.400
104 General scaling factor of SC-p interactions: 1.000
106 Energy-term weights (scaled):
108 WSCC= 1.000000 (SC-SC)
109 WSCP= 2.736840 (SC-p)
110 WELEC= 0.068330 (p-p electr)
111 WVDWPP= 0.068330 (p-p VDW)
112 WBOND= 1.000000 (stretching)
113 WANG= 4.155260 (bending)
114 WSCLOC= 0.167610 (SC local)
115 WTOR= 2.995460 (torsional)
116 WTORD= 2.897200 (double torsional)
117 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
118 WEL_LOC= 1.600720 (multi-body 3-rd order)
119 WCORR4= 1.989890 (multi-body 4th order)
120 WCORR5= 0.000000 (multi-body 5th order)
121 WCORR6= 0.000000 (multi-body 6th order)
122 WSCCOR= 0.000000 (back-scloc correlatkion)
123 WTURN3= 2.363510 (turns, 3rd order)
124 WTURN4= 1.340510 (turns, 4th order)
125 WTURN6= 0.000000 (turns, 6th order)
126 WDFA_D= 0.000000 (DFA, distance)
127 WDFA_T= 0.000000 (DFA, torsional)
128 WDFA_N= 0.000000 (DFA, number of neighbor)
129 WDFA_B= 0.000000 (DFA, beta formation)
130 Reference temperature for weights calculation: 300.00000000000000
131 Parameters of the SS-bond potential:
132 D0CM 3.7799999999999998 AKCM 15.100000000000000 AKTH 11.000000000000000 AKCT 12.000000000000000
133 V1SS -1.0800000000000001 V2SS 7.6100000000000003 V3SS 13.699999999999999
134 EBR -5.5000000000000000
199 Boundaries in phi angle sampling:
263 NZ_START= 2 NZ_END= 62
265 Initial geometry will be read in.
267 Geometry of the virtual chain.
268 Res d Theta Gamma Dsc Alpha Beta
269 D 1 0.000 0.000 0.000 0.000 0.000 0.000
270 MET 2 3.800 0.000 0.000 2.142 135.999 -74.803
271 THR 3 3.800 91.570 0.000 1.393 133.104 -91.424
272 PRO 4 3.800 124.508 61.170 1.345 104.717 -73.296
273 ALA 5 3.800 116.919 -82.902 0.743 143.127 -103.303
274 VAL 6 3.800 129.538 -131.284 1.410 144.616 -73.967
275 THR 7 3.800 128.270 -117.230 1.393 164.167 -16.435
276 THR 8 3.800 129.861 -160.556 1.393 162.313 -157.203
277 TYR 9 3.800 127.240 -135.783 2.484 149.081 19.203
278 LYS 10 3.800 126.590 -161.342 2.541 144.944 -76.921
279 LEU 11 3.800 93.429 -165.432 1.939 165.739 -116.423
280 VAL 12 3.800 115.466 24.737 1.410 172.426 -66.891
281 ILE 13 3.800 123.912 -149.742 1.776 167.059 -137.389
282 ASN 14 3.800 124.685 -118.419 1.684 164.065 -28.212
283 GLY 15 3.800 102.087 -164.286 0.000 0.000 0.000
284 LYS 16 3.800 93.523 -66.101 2.541 106.167 59.833
285 THR 17 3.800 93.497 -15.837 1.393 146.152 -86.836
286 LEU 18 3.800 125.759 86.926 1.939 164.418 175.446
287 LYS 19 3.800 124.123 -121.841 2.541 154.767 -92.371
288 GLY 20 3.800 130.655 -168.363 0.000 161.058 -12.310
289 GLU 21 3.800 126.527 -86.311 2.254 115.868 19.357
290 THR 22 3.800 117.622 -11.873 1.393 165.599 -26.635
291 THR 23 3.800 136.236 -160.992 1.393 132.822 -68.171
292 THR 24 3.800 112.055 -163.158 1.393 139.859 -144.295
293 LYS 25 3.800 132.987 -165.824 2.541 173.081 -97.633
294 ALA 26 3.800 119.049 -131.449 0.743 129.668 -77.865
295 VAL 27 3.800 90.884 -102.615 1.410 144.717 -80.933
296 ASP 28 3.800 91.032 47.824 1.709 141.020 -137.633
297 ALA 29 3.800 89.739 42.136 0.743 123.912 -74.811
298 GLU 30 3.800 90.134 51.261 2.254 131.452 -51.164
299 THR 31 3.800 90.044 47.127 1.393 139.488 -107.323
300 ALA 32 3.800 91.507 40.697 0.743 129.052 -75.962
301 GLU 33 3.800 90.475 42.620 2.254 162.689 -47.566
302 LYS 34 3.800 89.964 43.714 2.541 132.829 -49.922
303 ALA 35 3.800 90.066 44.297 0.743 127.557 -75.306
304 PHE 36 3.800 90.317 42.241 2.299 139.948 -112.928
305 LYS 37 3.800 91.211 44.211 2.541 136.325 123.303
306 GLN 38 3.800 90.627 43.540 2.240 133.245 -89.876
307 TYR 39 3.800 90.758 56.556 2.484 118.276 -87.172
308 ALA 40 3.800 91.409 48.667 0.743 126.254 -74.229
309 ASN 41 3.800 91.273 96.156 1.684 134.411 -152.799
310 ASP 42 3.800 94.328 49.173 1.709 157.787 2.045
311 ASN 43 3.800 91.133 112.022 1.684 156.109 -43.847
312 GLY 44 3.800 90.209 -30.271 0.000 156.261 -44.286
313 VAL 45 3.800 92.874 -55.776 1.410 168.959 -31.691
314 ASP 46 3.800 126.749 11.970 1.709 133.092 -4.334
315 GLY 47 3.800 92.066 -126.908 0.000 163.297 -150.308
316 VAL 48 3.800 118.172 -47.432 1.410 92.099 -89.681
317 TRP 49 3.800 123.019 -37.151 2.605 147.321 -111.309
318 THR 50 3.800 127.273 -177.991 1.393 176.436 -50.443
319 TYR 51 3.800 126.761 -176.098 2.484 149.116 -177.494
320 ASP 52 3.800 130.572 -168.020 1.709 146.192 34.373
321 ASP 53 3.800 120.799 -165.692 1.709 145.714 -114.958
322 ALA 54 3.800 94.675 -171.787 0.743 129.697 -75.260
323 THR 55 3.800 90.448 101.760 1.393 138.736 -72.619
324 LYS 56 3.800 90.633 -13.778 2.541 152.443 -135.330
325 THR 57 3.800 101.517 -75.102 1.393 161.984 2.164
326 PHE 58 3.800 127.486 -176.743 2.299 167.433 -177.513
327 THR 59 3.800 133.537 -164.346 1.393 159.066 0.241
328 VAL 60 3.800 123.025 -172.263 1.410 165.047 54.495
329 THR 61 3.800 114.568 -176.032 1.393 136.560 -152.152
330 GLU 62 3.800 127.833 -159.268 2.254 140.673 -152.187
331 D 63 3.800 118.450 -109.755 0.000 0.000 0.000
334 ********************************************************************************
335 Processor 0: end reading molecular data.
336 ********************************************************************************
339 Energy evaluation or minimization calculation.
341 Conformations will be energy-minimized.
342 ********************************************************************************
344 Time for energy evaluation 6.91444326960539398E-310
346 Virtual-chain energies:
348 EVDW= -3.389056E+02 WEIGHT= 1.000000D+00 (SC-SC)
349 EVDW2= 3.326819E+02 WEIGHT= 2.736840D+00 (SC-p)
350 EES= -5.619872E+02 WEIGHT= 6.833000D-02 (p-p)
351 EVDWPP= 4.019723E+02 WEIGHT= 6.833000D-02 (p-p VDW)
352 ESTR= 1.602682E-26 WEIGHT= 1.000000D+00 (stretching)
353 EBE= -9.901605E+01 WEIGHT= 4.155260D+00 (bending)
354 ESC= 1.194488E+02 WEIGHT= 1.676100D-01 (SC local)
355 ETORS= 4.913693E+01 WEIGHT= 2.995460D+00 (torsional)
356 ETORSD= -2.098770E+00 WEIGHT= 2.897200D+00 (double torsional)
357 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
358 ECORR4= -4.299522E+02 WEIGHT= 1.989890D+00 (multi-body)
359 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
360 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
361 EELLO= -2.309411E+02 WEIGHT= 1.600720D+00 (electrostatic-local)
362 ETURN3= 7.158250E+01 WEIGHT= 2.363510D+00 (turns, 3rd order)
363 ETURN4= -1.296630E+00 WEIGHT= 1.340510D+00 (turns, 4th order)
364 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
365 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
366 EDIHC= 0.000000E+00 (dihedral angle constraints)
367 ESS= -0.000000E+00 (disulfide-bridge intrinsic energy)
368 UCONST= 0.000000E+00 (Constraint energy)
369 EDFAD= 2.082194-317 (DFA distance energy)
370 EDFAT= 8.792295E-01 (DFA torsion energy)
371 EDFAN= -4.763978E-01 (DFA NCa energy)
372 EDFAB= 6.953155-310 (DFA Beta energy)
373 ETOT= -7.474335E+02 (total)
375 Virtual-chain energies:
377 EVDW= -3.388994E+02 WEIGHT= 1.000000D+00 (SC-SC)
378 EVDW2= 3.326892E+02 WEIGHT= 2.736840D+00 (SC-p)
379 EES= -5.620000E+02 WEIGHT= 6.833000D-02 (p-p)
380 EVDWPP= 4.019995E+02 WEIGHT= 6.833000D-02 (p-p VDW)
381 ESTR= 1.602682E-26 WEIGHT= 1.000000D+00 (stretching)
382 EBE= -9.901594E+01 WEIGHT= 4.155260D+00 (bending)
383 ESC= 1.194280E+02 WEIGHT= 1.676100D-01 (SC local)
384 ETORS= 4.913784E+01 WEIGHT= 2.995460D+00 (torsional)
385 ETORSD= -2.099320E+00 WEIGHT= 2.897200D+00 (double torsional)
386 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
387 ECORR4= -4.299622E+02 WEIGHT= 1.989890D+00 (multi-body)
388 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
389 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
390 EELLO= -2.309456E+02 WEIGHT= 1.600720D+00 (electrostatic-local)
391 ETURN3= 7.158283E+01 WEIGHT= 2.363510D+00 (turns, 3rd order)
392 ETURN4= -1.295701E+00 WEIGHT= 1.340510D+00 (turns, 4th order)
393 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
394 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
395 EDIHC= 0.000000E+00 (dihedral angle constraints)
396 ESS= -0.000000E+00 (disulfide-bridge intrinsic energy)
397 UCONST= 0.000000E+00 (Constraint energy)
398 EDFAD= 6.914443-310 (DFA distance energy)
399 EDFAT= 6.914443-310 (DFA torsion energy)
400 EDFAN= 6.953155-310 (DFA NCa energy)
401 EDFAB= 0.000000E+00 (DFA Beta energy)
402 ETOT= -7.474336E+02 (total)
404 Geometry of the virtual chain.
405 Res d Theta Gamma Dsc Alpha Beta
406 D 1 0.000 0.000 0.000 0.000 0.000 0.000
407 MET 2 3.800 0.000 0.000 2.142 135.995 -74.803
408 THR 3 3.800 91.570 0.000 1.393 133.107 -91.425
409 PRO 4 3.800 124.509 61.168 1.345 104.717 -73.293
410 ALA 5 3.800 116.919 -82.902 0.743 143.122 -103.303
411 VAL 6 3.800 129.536 -131.281 1.410 144.607 -73.964
412 THR 7 3.800 128.271 -117.240 1.393 164.171 -16.446
413 THR 8 3.800 129.862 -160.556 1.393 162.317 -157.185
414 TYR 9 3.800 127.238 -135.786 2.484 149.084 19.196
415 LYS 10 3.800 126.593 -161.342 2.541 144.945 -76.913
416 LEU 11 3.800 93.429 -165.431 1.939 165.739 -116.415
417 VAL 12 3.800 115.468 24.739 1.410 172.427 -66.888
418 ILE 13 3.800 123.911 -149.744 1.776 167.056 -137.363
419 ASN 14 3.800 124.684 -118.425 1.684 164.066 -28.211
420 GLY 15 3.800 102.088 -164.284 0.000 180.000 180.000
421 LYS 16 3.800 93.523 -66.103 2.541 106.167 59.831
422 THR 17 3.800 93.497 -15.835 1.393 146.152 -86.841
423 LEU 18 3.800 125.759 86.925 1.939 164.419 175.468
424 LYS 19 3.800 124.123 -121.845 2.541 154.765 -92.368
425 GLY 20 3.800 130.655 -168.362 0.000 180.000 180.000
426 GLU 21 3.800 126.527 -86.314 2.254 115.869 19.359
427 THR 22 3.800 117.622 -11.870 1.393 165.595 -26.608
428 THR 23 3.800 136.236 -160.990 1.393 132.821 -68.171
429 THR 24 3.800 112.054 -163.159 1.393 139.861 -144.300
430 LYS 25 3.800 132.987 -165.823 2.541 173.093 -97.703
431 ALA 26 3.800 119.049 -131.455 0.743 129.667 -77.865
432 VAL 27 3.800 90.885 -102.608 1.410 144.716 -80.934
433 ASP 28 3.800 91.031 47.818 1.709 141.040 -137.489
434 ALA 29 3.800 89.738 42.142 0.743 123.908 -74.808
435 GLU 30 3.800 90.134 51.254 2.254 131.458 -51.165
436 THR 31 3.800 90.043 47.127 1.393 139.484 -107.288
437 ALA 32 3.800 91.507 40.699 0.743 129.052 -75.959
438 GLU 33 3.800 90.475 42.621 2.254 162.680 -47.513
439 LYS 34 3.800 89.964 43.714 2.541 132.827 -49.918
440 ALA 35 3.800 90.066 44.295 0.743 127.557 -75.305
441 PHE 36 3.800 90.317 42.242 2.299 139.956 -112.903
442 LYS 37 3.800 91.211 44.211 2.541 136.316 123.306
443 GLN 38 3.800 90.628 43.540 2.240 133.246 -89.875
444 TYR 39 3.800 90.757 56.558 2.484 118.273 -87.176
445 ALA 40 3.800 91.409 48.664 0.743 126.253 -74.229
446 ASN 41 3.800 91.271 96.161 1.684 134.412 -152.798
447 ASP 42 3.800 94.328 49.170 1.709 157.787 2.061
448 ASN 43 3.800 91.133 112.020 1.684 156.109 -43.847
449 GLY 44 3.800 90.208 -30.271 0.000 180.000 180.000
450 VAL 45 3.800 92.874 -55.775 1.410 168.957 -31.699
451 ASP 46 3.800 126.748 11.971 1.709 133.092 -4.319
452 GLY 47 3.800 92.066 -126.911 0.000 180.000 180.000
453 VAL 48 3.800 118.178 -47.430 1.410 92.095 -89.686
454 TRP 49 3.800 123.025 -37.160 2.605 147.313 -111.337
455 THR 50 3.800 127.275 -177.988 1.393 176.436 -50.417
456 TYR 51 3.800 126.759 -176.098 2.484 149.114 -177.506
457 ASP 52 3.800 130.575 -168.013 1.709 146.192 34.365
458 ASP 53 3.800 120.800 -165.691 1.709 145.715 -114.964
459 ALA 54 3.800 94.675 -171.784 0.743 129.697 -75.260
460 THR 55 3.800 90.448 101.759 1.393 138.737 -72.620
461 LYS 56 3.800 90.634 -13.776 2.541 152.432 -135.317
462 THR 57 3.800 101.511 -75.104 1.393 161.989 2.152
463 PHE 58 3.800 127.484 -176.742 2.299 167.434 -177.480
464 THR 59 3.800 133.536 -164.344 1.393 159.072 0.203
465 VAL 60 3.800 123.020 -172.263 1.410 165.049 54.354
466 THR 61 3.800 114.569 -176.031 1.393 136.551 -152.160
467 GLU 62 3.800 127.835 -159.263 2.254 140.673 -152.170
468 D 63 3.800 118.450 -109.757 0.000 180.000 180.000
470 # of energy evaluations: 188
471 # of energy evaluations/sec: 0.000
472 CG processor 0 is finishing work.
473 Total wall clock time 0.93581199645996094 sec