1 ********************************************************************************
2 United-residue force field calculation - parallel job.
3 ********************************************************************************
4 MPI: node= 2 iseed= -9179228
5 ran_num 0.821258609038956
11 Time limit (min): 960.0
13 Library routine used to diagonalize matrices.
15 Energy-term weights (unscaled):
17 WSCC= 1.352790 (SC-SC)
19 WELEC= 0.715340 (p-p electr)
20 WVDWPP= 0.113710 (p-p VDW)
21 WBOND= 1.000000 (stretching)
22 WANG= 1.138730 (bending)
23 WSCLOC= 0.162580 (SC local)
24 WTOR= 1.985990 (torsional)
25 WTORD= 1.570690 (double torsional)
26 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
27 WEL_LOC= 0.160360 (multi-body 3-rd order)
28 WCORR4= 0.428870 (multi-body 4th order)
29 WCORR5= 0.000000 (multi-body 5th order)
30 WCORR6= 0.000000 (multi-body 6th order)
31 WSCCOR= 0.000000 (back-scloc correlation)
32 WTURN3= 1.687220 (turns, 3rd order)
33 WTURN4= 0.662300 (turns, 4th order)
34 WTURN6= 0.000000 (turns, 6th order)
35 WDFA_D= 0.000000 (DFA, distance)
36 WDFA_T= 0.000000 (DFA, torsional)
37 WDFA_N= 0.000000 (DFA, number of neighbor)
38 WDFA_B= 0.000000 (DFA, beta formation)
40 Hydrogen-bonding correlation between contact pairs of peptide groups
42 Scaling factor of 1,4 SC-p interactions: 0.400
43 General scaling factor of SC-p interactions: 1.000
45 Energy-term weights (scaled):
47 WSCC= 1.352790 (SC-SC)
49 WELEC= 0.715340 (p-p electr)
50 WVDWPP= 0.113710 (p-p VDW)
51 WBOND= 1.000000 (stretching)
52 WANG= 1.138730 (bending)
53 WSCLOC= 0.162580 (SC local)
54 WTOR= 1.985990 (torsional)
55 WTORD= 1.570690 (double torsional)
56 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
57 WEL_LOC= 0.160360 (multi-body 3-rd order)
58 WCORR4= 0.428870 (multi-body 4th order)
59 WCORR5= 0.000000 (multi-body 5th order)
60 WCORR6= 0.000000 (multi-body 6th order)
61 WSCCOR= 0.000000 (back-scloc correlatkion)
62 WTURN3= 1.687220 (turns, 3rd order)
63 WTURN4= 0.662300 (turns, 4th order)
64 WTURN6= 0.000000 (turns, 6th order)
65 WDFA_D= 0.000000 (DFA, distance)
66 WDFA_T= 0.000000 (DFA, torsional)
67 WDFA_N= 0.000000 (DFA, number of neighbor)
68 WDFA_B= 0.000000 (DFA, beta formation)
69 Reference temperature for weights calculation: 300.000000000000
70 Parameters of the SS-bond potential:
71 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
72 11.0000000000000 AKCT 12.0000000000000
73 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
76 PDB data will be read from file 1l2y.pdb
78 Backbone and SC coordinates as read from the PDB
79 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051
80 2 14 ASN -8.608 3.135 -1.618 -10.909 3.249 -2.846
81 3 5 LEU -4.923 4.002 -2.452 -4.502 6.849 -1.550
82 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
83 5 4 ILE -5.857 -0.449 0.613 -7.910 -0.417 1.393
84 6 13 GLN -4.122 -1.167 -2.743 -5.540 -1.315 -5.233
85 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
86 8 5 LEU -1.641 -2.932 1.963 -2.262 -1.871 4.556
87 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146
88 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676
89 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593
90 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723
91 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058
92 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675
93 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546
94 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870
95 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986
96 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688
97 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856
98 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430
99 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488
100 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754
101 nsup= 20 nstart_sup= 2
125 dist_dfa.dat is opened!
126 phi_dfa.dat is opened!
127 theta_dfa.dat is opened!
128 nei_dfa.dat is opened!
129 beta_dfa.dat is opened!
131 nsup= 20 nstart_sup= 2 nstart_seq= 2
132 NZ_START= 2 NZ_END= 21
134 Processor 0 CG group 0 absolute rank 2 nhpb
135 0 link_start= 1 link_end 0
136 Contact order: 0.337121212121212
137 Shifting contacts: 2 2
151 Geometry of the virtual chain.
152 Res d Theta Gamma Dsc Alpha Beta
153 D 1 0.000 0.000 0.000 0.000 0.000 0.000
154 ASN 2 3.861 0.000 0.000 2.611 90.531 -178.452
155 LEU 3 3.876 92.239 0.000 3.016 101.575 -78.530
156 TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440
157 ILE 5 3.871 90.357 45.849 2.196 148.228 -110.333
158 GLN 6 3.846 89.090 55.194 2.869 164.593 -141.638
159 TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913
160 LEU 8 3.859 93.032 48.298 2.869 156.202 -108.750
161 LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960
162 ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646
163 GLY 11 3.891 89.908 56.679 0.000 0.000 0.000
164 GLY 12 3.864 100.181 -87.304 0.000 0.000 0.000
165 PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580
166 SER 14 3.876 89.537 4.261 1.267 144.515 -129.218
167 SER 15 3.875 91.815 66.108 1.262 161.047 -100.177
168 GLY 16 3.866 101.784 70.140 0.000 0.000 0.000
169 ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716
170 PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024
171 PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417
172 PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207
173 SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341
174 D 22 3.858 114.201 180.000 0.000 0.000 0.000
177 ********************************************************************************
178 Processor 2: end reading molecular data.
179 ********************************************************************************
182 Energy evaluation or minimization calculation.
184 ********************************************************************************
186 Time for energy evaluation 0.000000000000000E+000
188 Virtual-chain energies:
190 EVDW= -1.313715E+01 WEIGHT= 1.352790D+00 (SC-SC)
191 EVDW2= 4.471415E+01 WEIGHT= 1.593040D+00 (SC-p)
192 EES= -9.165378E+01 WEIGHT= 7.153400D-01 (p-p)
193 EVDWPP= -3.362882E+01 WEIGHT= 1.137100D-01 (p-p VDW)
194 ESTR= 1.489925E+03 WEIGHT= 1.000000D+00 (stretching)
195 EBE= -3.261471E+01 WEIGHT= 1.138730D+00 (bending)
196 ESC= 6.169976E+01 WEIGHT= 1.625800D-01 (SC local)
197 ETORS= 1.479510E+01 WEIGHT= 1.985990D+00 (torsional)
198 ETORSD= 1.006444E+00 WEIGHT= 1.570690D+00 (double torsional)
199 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
200 ECORR4= -6.528803E+01 WEIGHT= 4.288700D-01 (multi-body)
201 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
202 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
203 EELLO= -4.012900E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
204 ETURN3= 1.829789E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
205 ETURN4= 6.580750E-01 WEIGHT= 6.623000D-01 (turns, 4th order)
206 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
207 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
208 EDIHC= 0.000000E+00 (dihedral angle constraints)
209 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
210 UCONST= 0.000000E+00 (Constraint energy)
211 EDFAD= 0.000000E+00 (DFA distance energy)
212 EDFAT= 0.000000E+00 (DFA torsion energy)
213 EDFAN= 0.000000E+00 (DFA NCa energy)
214 EDFAB= 0.000000E+00 (DFA Beta energy)
215 ETOT= 1.480518E+03 (total)
216 RMS deviation from the reference structure: 0.000
217 % of native contacts: 100.000
218 % of nonnative contacts: 0.000
220 CG processor 2 is finishing work.
221 Total wall clock time 1.12109375000000 sec