1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
5 Output file : small.out_GB000
7 Sidechain potential file :
8 /users/czarek/UNRES/GIT/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-
10 SCp potential file : /users/czarek/UNRES/GIT/unres/PARAM/scp.parm
11 Electrostatic potential file :
12 /users/czarek/UNRES/GIT/unres/PARAM/electr_631Gdp.parm
13 Cumulant coefficient file :
14 /users/czarek/UNRES/GIT/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
15 Torsional parameter file :
16 /users/czarek/UNRES/GIT/unres/PARAM/torsion_631Gdp.parm
17 Double torsional parameter file :
18 /users/czarek/UNRES/GIT/unres/PARAM/torsion_double_631Gdp.parm
19 SCCOR parameter file : /users/czarek/UNRES/GIT/unres/PARAM/sccor_pdb_shelly.dat
20 Bond & inertia constant file : /users/czarek/UNRES/GIT/unres/PARAM/bond.parm
21 Bending parameter file :
22 /users/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm
23 Rotamer parameter file :
24 /users/czarek/UNRES/GIT/unres/PARAM/scgauss.parm
26 /users/czarek/UNRES/GIT/unres/PARAM/patterns.cart
27 --------------------------------------------------------------------------------
28 ********************************************************************************
29 United-residue force field calculation - parallel job.
30 ********************************************************************************
31 ### LAST MODIFIED 03/28/12 23:29 by czarek
32 ++++ Compile info ++++
34 compiled Fri Feb 15 01:43:03 2013
35 compiled by czarek@piasek3
37 OS release: 2.6.32-42-generic
38 OS version: #96-Ubuntu SMP Wed Aug 15 19:37:37 UTC 2012
40 INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
43 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
44 FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...
45 FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
46 FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...
47 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...
50 object = unres.o arcos.o cartprint.o chainbuild...
51 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...
52 GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...
53 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...
54 E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...
55 ++++ End of compile info ++++
57 Potential is GB , exponents are 6 12
59 Disulfide bridge parameters:
60 S-S bridge energy: -5.50
61 d0cm: 3.78 akcm: 15.10
62 akth: 11.00 akct: 12.00
63 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
64 MPI: node= 0 iseed(4)= 0 0 -16
66 ran_num 6.422640197456531E-013
72 Time limit (min): 960.0
74 Library routine used to diagonalize matrices.
76 ********************************************************************************
77 Options in energy minimization:
78 ********************************************************************************
79 MaxMin: 2000 MaxFun: 5000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04
81 Energy-term weights (unscaled):
83 WSCC= 1.000000 (SC-SC)
85 WELEC= 0.145810 (p-p electr)
86 WVDWPP= 0.145810 (p-p VDW)
87 WBOND= 1.000000 (stretching)
88 WANG= 1.956840 (bending)
89 WSCLOC= 0.170100 (SC local)
90 WTOR= 2.046980 (torsional)
91 WTORD= 1.696240 (double torsional)
92 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
93 WEL_LOC= 1.218370 (multi-body 3-rd order)
94 WCORR4= 1.846150 (multi-body 4th order)
95 WCORR5= 0.027300 (multi-body 5th order)
96 WCORR6= 0.007410 (multi-body 6th order)
97 WSCCOR= 1.000000 (back-scloc correlation)
98 WTURN3= 2.913860 (turns, 3rd order)
99 WTURN4= 0.731780 (turns, 4th order)
100 WTURN6= 0.023910 (turns, 6th order)
102 Hydrogen-bonding correlation between contact pairs of peptide groups
104 Scaling factor of 1,4 SC-p interactions: 0.400
105 General scaling factor of SC-p interactions: 1.000
107 Energy-term weights (scaled):
109 WSCC= 1.000000 (SC-SC)
110 WSCP= 2.794050 (SC-p)
111 WELEC= 0.145810 (p-p electr)
112 WVDWPP= 0.145810 (p-p VDW)
113 WBOND= 1.000000 (stretching)
114 WANG= 1.956840 (bending)
115 WSCLOC= 0.170100 (SC local)
116 WTOR= 2.046980 (torsional)
117 WTORD= 1.696240 (double torsional)
118 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
119 WEL_LOC= 1.218370 (multi-body 3-rd order)
120 WCORR4= 1.846150 (multi-body 4th order)
121 WCORR5= 0.027300 (multi-body 5th order)
122 WCORR6= 0.007410 (multi-body 6th order)
123 WSCCOR= 1.000000 (back-scloc correlatkion)
124 WTURN3= 2.913860 (turns, 3rd order)
125 WTURN4= 0.731780 (turns, 4th order)
126 WTURN6= 0.023910 (turns, 6th order)
127 Reference temperature for weights calculation: 300.000000000000
128 Parameters of the SS-bond potential:
129 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
130 11.0000000000000 AKCT 12.0000000000000
131 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
133 EBR -5.50000000000000 SS_DEPTH -6.90133843152500
154 nss= 1 ihpb,jhpb: 5 14
155 Boundaries in phi angle sampling:
174 NZ_START= 1 NZ_END= 18
176 Processor 0 CG group 0 absolute rank 0 nhpb
177 1 link_start= 1 link_end 1
178 Initial geometry will be read in.
180 Geometry of the virtual chain.
181 Res d Theta Gamma Dsc Alpha Beta
182 GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
183 ALA 2 3.800 0.000 0.000 0.743 110.000 -120.000
184 ALA 3 3.800 90.000 0.000 0.743 110.000 -120.000
185 ALA 4 3.800 90.000 180.000 0.743 110.000 -120.000
186 CYS 5 3.800 90.000 180.000 1.237 100.000 -120.000
187 ALA 6 3.800 90.000 180.000 0.743 110.000 -120.000
188 ALA 7 3.800 90.000 180.000 0.743 100.000 -120.000
189 ALA 8 3.800 90.000 180.000 0.743 110.000 -120.000
190 ALA 9 3.800 90.000 180.000 0.743 110.000 -120.000
191 ALA 10 3.800 90.000 180.000 0.743 110.000 -120.000
192 ALA 11 3.800 90.000 180.000 0.743 110.000 -120.000
193 ALA 12 3.800 90.000 180.000 0.743 110.000 -120.000
194 ALA 13 3.800 90.000 180.000 0.743 100.000 -120.000
195 CYS 14 3.800 90.000 180.000 1.237 110.000 -120.000
196 ALA 15 3.800 90.000 180.000 0.743 100.000 -120.000
197 ALA 16 3.800 90.000 180.000 0.743 110.000 -120.000
198 ALA 17 3.800 90.000 180.000 0.743 110.000 -120.000
199 GLY 18 3.800 90.000 180.000 0.000 0.000 0.000
201 The chain contains 2 disulfide-bridging cysteines.
204 Pre-formed links are:
206 CYS( 5) -- CYS( 14) 0.000 -5.500 0.000
210 ********************************************************************************
211 Processor 0: end reading molecular data.
212 ********************************************************************************
215 Energy evaluation or minimization calculation.
217 Conformations will be energy-minimized.
218 ********************************************************************************
220 Time for energy evaluation 0.000000000000000E+000
222 Virtual-chain energies:
224 EVDW= -1.784016E+01 WEIGHT= 1.000000E+00 (SC-SC)
225 EVDW2= 2.118779E+01 WEIGHT= 2.794050E+00 (SC-p)
226 EES= -8.122745E+00 WEIGHT= 1.458100E-01 (p-p)
227 EVDWPP= -2.540621E+01 WEIGHT= 1.458100E-01 (p-p VDW)
228 ESTR= 4.237046E-27 WEIGHT= 1.000000E+00 (stretching)
229 EBE= -1.185178E+00 WEIGHT= 1.956840E+00 (bending)
230 ESC= 1.520408E+02 WEIGHT= 1.701000E-01 (SC local)
231 ETORS= 0.000000E+00 WEIGHT= 2.046980E+00 (torsional)
232 ETORSD= -2.194244E+00 WEIGHT= 1.696240E+00 (double torsional)
233 EHPB= 7.073396E+03 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
234 ECORR4= -5.324225E+00 WEIGHT= 1.846150E+00 (multi-body)
235 ECORR5= 2.317900E+01 WEIGHT= 2.730000E-02 (multi-body)
236 ECORR6= 1.215220E+01 WEIGHT= 7.410000E-03 (multi-body)
237 EELLO= 3.759544E+01 WEIGHT= 1.218370E+00 (electrostatic-local)
238 ETURN3= -3.193381E+00 WEIGHT= 2.913860E+00 (turns, 3rd order)
239 ETURN4= 1.424793E+01 WEIGHT= 7.317800E-01 (turns, 4th order)
240 ETURN6= 0.000000E+00 WEIGHT= 2.391000E-02 (turns, 6th order)
241 ESCCOR= 7.779132E+00 WEIGHT= 1.000000E+00 (backbone-rotamer corr)
242 EDIHC= 0.000000E+00 (dihedral angle constraints)
243 ESS= -5.500000E+00 (disulfide-bridge intrinsic energy)
244 UCONST= 0.000000E+00 (Constraint energy)
245 ETOT= 7.175287E+03 (total)
263 Constants of electrostatic interaction energy expression.
264 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
265 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
266 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
267 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
268 Total average electrostatic energy: -1.65572537591651
269 VDW energy between peptide-group centers: -10.4984841780933
271 Electrostatic contacts before pruning:
273 Electrostatic contacts after pruning:
275 SC_move 1120 -13.8122160409231
285 Constants of electrostatic interaction energy expression.
286 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
287 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
288 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
289 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
290 Total average electrostatic energy: -2.87145783452203
291 VDW energy between peptide-group centers: -10.1835884388674
293 Electrostatic contacts before pruning:
294 1 ALA 4 ALA 6 -0.50110
296 Electrostatic contacts after pruning:
297 1 ALA 4 ALA 6 -0.50110
300 Virtual-chain energies:
302 EVDW= -3.188825E+01 WEIGHT= 1.000000E+00 (SC-SC)
303 EVDW2= 1.572209E+01 WEIGHT= 2.794050E+00 (SC-p)
304 EES= -1.623973E+01 WEIGHT= 1.458100E-01 (p-p)
305 EVDWPP= -2.410152E+01 WEIGHT= 1.458100E-01 (p-p VDW)
306 ESTR= 1.688850E-01 WEIGHT= 1.000000E+00 (stretching)
307 EBE= -1.848625E+01 WEIGHT= 1.956840E+00 (bending)
308 ESC= -5.330904E+00 WEIGHT= 1.701000E-01 (SC local)
309 ETORS= 1.003218E+01 WEIGHT= 2.046980E+00 (torsional)
310 ETORSD= 4.005547E-02 WEIGHT= 1.696240E+00 (double torsional)
311 EHPB= -1.187647E+01 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
312 ECORR4= -1.168188E+01 WEIGHT= 1.846150E+00 (multi-body)
313 ECORR5= 6.877311E+00 WEIGHT= 2.730000E-02 (multi-body)
314 ECORR6= 2.150591E+01 WEIGHT= 7.410000E-03 (multi-body)
315 EELLO= 4.572045E+00 WEIGHT= 1.218370E+00 (electrostatic-local)
316 ETURN3= 6.204726E+00 WEIGHT= 2.913860E+00 (turns, 3rd order)
317 ETURN4= 6.693131E+00 WEIGHT= 7.317800E-01 (turns, 4th order)
318 ETURN6= -2.421073E-01 WEIGHT= 2.391000E-02 (turns, 6th order)
319 ESCCOR= -1.545899E+01 WEIGHT= 1.000000E+00 (backbone-rotamer corr)
320 EDIHC= 0.000000E+00 (dihedral angle constraints)
321 ESS= -5.500000E+00 (disulfide-bridge intrinsic energy)
322 UCONST= 0.000000E+00 (Constraint energy)
323 ETOT= -3.016362E+01 (total)
325 Geometry of the virtual chain.
326 Res d Theta Gamma Dsc Alpha Beta
327 GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
328 ALA 2 3.802 0.000 0.000 0.742 131.239 -75.726
329 ALA 3 3.807 94.222 0.000 0.742 132.313 -78.742
330 ALA 4 3.802 126.490 -165.860 0.743 159.389 -84.704
331 CYS 5 3.804 126.244 -83.777 1.237 133.758 -88.250
332 ALA 6 3.803 93.779 -152.942 0.742 129.396 -78.021
333 ALA 7 3.809 91.725 76.612 0.742 131.254 -77.909
334 ALA 8 3.804 93.084 81.337 0.741 136.392 -105.856
335 ALA 9 3.803 110.117 -98.088 0.742 139.402 -104.794
336 ALA 10 3.802 106.661 88.380 0.742 166.703 -78.071
337 ALA 11 3.801 125.157 83.555 0.741 127.223 -75.814
338 ALA 12 3.812 92.065 175.242 0.742 143.680 -92.666
339 ALA 13 3.801 121.336 81.849 0.741 167.362 -82.468
340 CYS 14 3.804 124.257 -82.716 1.239 129.965 -104.400
341 ALA 15 3.815 95.234 -174.358 0.745 144.535 -81.193
342 ALA 16 3.802 130.505 87.291 0.741 164.523 -79.826
343 ALA 17 3.804 128.136 -95.560 0.742 129.422 -76.024
344 GLY 18 3.808 93.035 -166.188 0.000 180.000 180.000
346 # of energy evaluations: 952
347 # of energy evaluations/sec: 1457.820
348 CG processor 0 is finishing work.
349 Total wall clock time 0.726562500000000 sec