1 ********************************************************************************
2 United-residue force field calculation - parallel job.
3 ********************************************************************************
4 MPI: node= 10 iseed= -33657172
5 ran_num 1.12765758611917954E-002
11 Time limit (min): 960.0
13 Library routine used to diagonalize matrices.
15 ********************************************************************************
16 Options in energy minimization:
17 ********************************************************************************
18 MaxMin: 3000 MaxFun: 1000MinMin: 3000 MinFun: 3000 TolF: 1.00000E-02 RTolF: 1.00000E-04
21 Energy-term weights (unscaled):
23 WSCC= 1.000000 (SC-SC)
25 WELEC= 0.068330 (p-p electr)
26 WVDWPP= 0.068330 (p-p VDW)
27 WBOND= 1.000000 (stretching)
28 WANG= 4.155260 (bending)
29 WSCLOC= 0.167610 (SC local)
30 WTOR= 2.995460 (torsional)
31 WTORD= 2.897200 (double torsional)
32 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
33 WEL_LOC= 1.600720 (multi-body 3-rd order)
34 WCORR4= 1.989890 (multi-body 4th order)
35 WCORR5= 0.000000 (multi-body 5th order)
36 WCORR6= 0.000000 (multi-body 6th order)
37 WSCCOR= 0.000000 (back-scloc correlation)
38 WTURN3= 2.363510 (turns, 3rd order)
39 WTURN4= 1.340510 (turns, 4th order)
40 WTURN6= 0.000000 (turns, 6th order)
41 WDFA_D= 0.000000 (DFA, distance)
42 WDFA_T= 0.000000 (DFA, torsional)
43 WDFA_N= 0.000000 (DFA, number of neighbor)
44 WDFA_B= 0.000000 (DFA, beta formation)
46 Hydrogen-bonding correlation between contact pairs of peptide groups
48 Scaling factor of 1,4 SC-p interactions: 0.400
49 General scaling factor of SC-p interactions: 1.000
51 Energy-term weights (scaled):
53 WSCC= 1.000000 (SC-SC)
55 WELEC= 0.068330 (p-p electr)
56 WVDWPP= 0.068330 (p-p VDW)
57 WBOND= 1.000000 (stretching)
58 WANG= 4.155260 (bending)
59 WSCLOC= 0.167610 (SC local)
60 WTOR= 2.995460 (torsional)
61 WTORD= 2.897200 (double torsional)
62 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
63 WEL_LOC= 1.600720 (multi-body 3-rd order)
64 WCORR4= 1.989890 (multi-body 4th order)
65 WCORR5= 0.000000 (multi-body 5th order)
66 WCORR6= 0.000000 (multi-body 6th order)
67 WSCCOR= 0.000000 (back-scloc correlatkion)
68 WTURN3= 2.363510 (turns, 3rd order)
69 WTURN4= 1.340510 (turns, 4th order)
70 WTURN6= 0.000000 (turns, 6th order)
71 WDFA_D= 0.000000 (DFA, distance)
72 WDFA_T= 0.000000 (DFA, torsional)
73 WDFA_N= 0.000000 (DFA, number of neighbor)
74 WDFA_B= 0.000000 (DFA, beta formation)
75 Reference temperature for weights calculation: 300.00000000000000
76 Parameters of the SS-bond potential:
77 D0CM 3.7799999999999998 AKCM 15.100000000000000 AKTH 11.000000000000000 AKCT 12.000000000000000
78 V1SS -1.0800000000000001 V2SS 7.6100000000000003 V3SS 13.699999999999999
79 EBR -5.5000000000000000
103 NZ_START= 2 NZ_END= 21
106 Geometry of the virtual chain.
107 Res d Theta Gamma Dsc Alpha Beta
108 D 1 0.000 0.000 0.000 0.000 0.000 0.000
109 ASN 2 3.800 0.000 0.000 1.684 0.000 0.000
110 LEU 3 3.800 0.000 0.000 1.939 0.000 0.000
111 TYR 4 3.800 0.000 0.000 2.484 0.000 0.000
112 ILE 5 3.800 0.000 0.000 1.776 0.000 0.000
113 GLN 6 3.800 0.000 0.000 2.240 0.000 0.000
114 TRP 7 3.800 0.000 0.000 2.605 0.000 0.000
115 LEU 8 3.800 0.000 0.000 1.939 0.000 0.000
116 LYS 9 3.800 0.000 0.000 2.541 0.000 0.000
117 ASP 10 3.800 0.000 0.000 1.709 0.000 0.000
118 GLY 11 3.800 0.000 0.000 0.000 0.000 0.000
119 GLY 12 3.800 0.000 0.000 0.000 0.000 0.000
120 PRO 13 3.800 0.000 0.000 1.345 0.000 0.000
121 SER 14 3.800 0.000 0.000 1.150 0.000 0.000
122 SER 15 3.800 0.000 0.000 1.150 0.000 0.000
123 GLY 16 3.800 0.000 0.000 0.000 0.000 0.000
124 ARG 17 3.800 0.000 0.000 3.020 0.000 0.000
125 PRO 18 3.800 0.000 0.000 1.345 0.000 0.000
126 PRO 19 3.800 0.000 0.000 1.345 0.000 0.000
127 PRO 20 3.800 0.000 0.000 1.345 0.000 0.000
128 SER 21 3.800 0.000 0.000 1.150 0.000 0.000
129 D 22 3.800 0.000 0.000 0.000 0.000 0.000
132 ********************************************************************************
133 Processor 10: end reading molecular data.
134 ********************************************************************************
137 CSA calculations calculation.
139 Conformations will be energy-minimized.
140 ********************************************************************************
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784 Waiting for 0.0001 sec
785 Waiting for 0.0003 sec
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792 Waiting for 0.0001 sec
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795 Waiting for 0.0001 sec
796 Waiting for 0.0003 sec
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800 Waiting for 0.0003 sec
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805 Waiting for 0.0003 sec
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830 Waiting for 0.0003 sec
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832 Waiting for 0.0003 sec
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850 Waiting for 0.0001 sec
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853 Waiting for 0.0003 sec
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857 Waiting for 0.1016 sec
858 Waiting for 0.0001 sec
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870 Waiting for 0.0003 sec
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880 Waiting for 0.0003 sec
881 Waiting for 0.1007 sec
882 Waiting for 0.0003 sec
883 Waiting for 0.0001 sec
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896 Waiting for 0.1837 sec
897 Waiting for 0.0003 sec
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900 Waiting for 0.0003 sec
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903 Waiting for 0.0001 sec
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908 Waiting for 0.0003 sec
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930 Waiting for 0.0003 sec
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953 Waiting for 0.0003 sec
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967 Waiting for 0.0001 sec
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978 Waiting for 0.0003 sec
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987 Waiting for 0.0003 sec
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990 Waiting for 0.0003 sec
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1002 Waiting for 0.0003 sec
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1013 Waiting for 0.0003 sec
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1016 Waiting for 0.0003 sec
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1020 Waiting for 0.0002 sec
1021 Waiting for 0.0003 sec
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1024 Waiting for 0.0981 sec
1025 Waiting for 0.0003 sec
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1038 Waiting for 0.0002 sec
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1052 Waiting for 0.0002 sec
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1088 Waiting for 0.0002 sec
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1111 Waiting for 0.0003 sec
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1120 Waiting for 0.0001 sec
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1128 Waiting for 0.0002 sec
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1130 Waiting for 0.0863 sec
1131 Waiting for 0.0002 sec
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1171 Waiting for 0.0917 sec
1172 Waiting for 0.0003 sec
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1177 Waiting for 0.0003 sec
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1186 Waiting for 0.0001 sec
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1199 Waiting for 0.0934 sec
1200 Waiting for 0.0003 sec
1201 Waiting for 0.0003 sec
1202 Waiting for 0.0001 sec
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1209 Waiting for 0.0003 sec
1210 Waiting for 0.0003 sec
1211 Waiting for 0.0002 sec
1212 Waiting for 0.1277 sec
1213 Finishing minim_jlee - signal 0 from master
1214 End of minim, proc 10 time 1417786238.0260899
1215 CG processor 10 is finishing work.
1216 Total wall clock time 97.899214029312134 sec