1 ********************************************************************************
2 United-residue force field calculation - parallel job.
3 ********************************************************************************
4 MPI: node= 21 iseed= -67314345
5 ran_num 2.25512802417660030E-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 21: end reading molecular data.
134 ********************************************************************************
137 CSA calculations calculation.
139 Conformations will be energy-minimized.
140 ********************************************************************************
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1199 Waiting for 0.0003 sec
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1216 Waiting for 0.0003 sec
1217 Waiting for 0.0825 sec
1218 Finishing minim_jlee - signal 0 from master
1219 End of minim, proc 21 time 1417786225.6344221
1220 CG processor 21 is finishing work.
1221 Total wall clock time 97.897711992263794 sec