******************************************************************************** United-residue force field calculation - parallel job. ******************************************************************************** MPI: node= 15 iseed= -48955887 ran_num 0.38003780512508922 RMSDBC = 3.0 RMSDBC1 = 0.5 RMSDBC1MAX = 1.5 DRMS = 0.1 RMSDBCM = 3.0 Time limit (min): 960.0 RESCALE_MODE 0 Library routine used to diagonalize matrices. ******************************************************************************** Options in energy minimization: ******************************************************************************** MaxMin: 3000 MaxFun: 1000MinMin: 3000 MinFun: 3000 TolF: 1.00000E-02 RTolF: 1.00000E-04 NCONF_IN 0 Energy-term weights (unscaled): WSCC= 1.000000 (SC-SC) WSCP= 2.736840 (SC-p) WELEC= 0.068330 (p-p electr) WVDWPP= 0.068330 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 4.155260 (bending) WSCLOC= 0.167610 (SC local) WTOR= 2.995460 (torsional) WTORD= 2.897200 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 1.600720 (multi-body 3-rd order) WCORR4= 1.989890 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WSCCOR= 0.000000 (back-scloc correlation) WTURN3= 2.363510 (turns, 3rd order) WTURN4= 1.340510 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) WDFA_D= 0.000000 (DFA, distance) WDFA_T= 0.000000 (DFA, torsional) WDFA_N= 0.000000 (DFA, number of neighbor) WDFA_B= 0.000000 (DFA, beta formation) Hydrogen-bonding correlation between contact pairs of peptide groups Scaling factor of 1,4 SC-p interactions: 0.400 General scaling factor of SC-p interactions: 1.000 Energy-term weights (scaled): WSCC= 1.000000 (SC-SC) WSCP= 2.736840 (SC-p) WELEC= 0.068330 (p-p electr) WVDWPP= 0.068330 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 4.155260 (bending) WSCLOC= 0.167610 (SC local) WTOR= 2.995460 (torsional) WTORD= 2.897200 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 1.600720 (multi-body 3-rd order) WCORR4= 1.989890 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WSCCOR= 0.000000 (back-scloc correlatkion) WTURN3= 2.363510 (turns, 3rd order) WTURN4= 1.340510 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) WDFA_D= 0.000000 (DFA, distance) WDFA_T= 0.000000 (DFA, torsional) WDFA_N= 0.000000 (DFA, number of neighbor) WDFA_B= 0.000000 (DFA, beta formation) Reference temperature for weights calculation: 300.00000000000000 Parameters of the SS-bond potential: D0CM 3.7799999999999998 AKCM 15.100000000000000 AKTH 11.000000000000000 AKCT 12.000000000000000 V1SS -1.0800000000000001 V2SS 7.6100000000000003 V3SS 13.699999999999999 EBR -5.5000000000000000 ITEL 1 21 0 2 14 1 3 5 1 4 8 1 5 4 1 6 13 1 7 7 1 8 5 1 9 19 1 10 16 1 11 10 1 12 10 1 13 20 2 14 12 1 15 12 1 16 10 1 17 18 1 18 20 2 19 20 2 20 20 2 21 12 1 ns= 0 iss: NZ_START= 2 NZ_END= 21 IZ_SC= 0 Geometry of the virtual chain. Res d Theta Gamma Dsc Alpha Beta D 1 0.000 0.000 0.000 0.000 0.000 0.000 ASN 2 3.800 0.000 0.000 1.684 0.000 0.000 LEU 3 3.800 0.000 0.000 1.939 0.000 0.000 TYR 4 3.800 0.000 0.000 2.484 0.000 0.000 ILE 5 3.800 0.000 0.000 1.776 0.000 0.000 GLN 6 3.800 0.000 0.000 2.240 0.000 0.000 TRP 7 3.800 0.000 0.000 2.605 0.000 0.000 LEU 8 3.800 0.000 0.000 1.939 0.000 0.000 LYS 9 3.800 0.000 0.000 2.541 0.000 0.000 ASP 10 3.800 0.000 0.000 1.709 0.000 0.000 GLY 11 3.800 0.000 0.000 0.000 0.000 0.000 GLY 12 3.800 0.000 0.000 0.000 0.000 0.000 PRO 13 3.800 0.000 0.000 1.345 0.000 0.000 SER 14 3.800 0.000 0.000 1.150 0.000 0.000 SER 15 3.800 0.000 0.000 1.150 0.000 0.000 GLY 16 3.800 0.000 0.000 0.000 0.000 0.000 ARG 17 3.800 0.000 0.000 3.020 0.000 0.000 PRO 18 3.800 0.000 0.000 1.345 0.000 0.000 PRO 19 3.800 0.000 0.000 1.345 0.000 0.000 PRO 20 3.800 0.000 0.000 1.345 0.000 0.000 SER 21 3.800 0.000 0.000 1.150 0.000 0.000 D 22 3.800 0.000 0.000 0.000 0.000 0.000 ******************************************************************************** Processor 15: end reading molecular data. ******************************************************************************** CSA calculations calculation. Conformations will be energy-minimized. ******************************************************************************** Waiting for 0.1471 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Finishing minim_jlee - signal 0 from master Waiting for 0.1378 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0003 sec Waiting for 0.0013 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0540 sec Waiting for 0.0003 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0890 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0315 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0003 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0003 sec Waiting for 0.0004 sec Waiting for 0.0975 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.1356 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0971 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0797 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0002 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0002 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0690 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0003 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0945 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.1031 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0859 sec Waiting for 0.0004 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.1397 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0299 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting 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sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.1195 sec Waiting for 0.0005 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0476 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0892 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0747 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0621 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0024 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0702 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0001 sec Waiting for 0.0005 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for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0994 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0965 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0966 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 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for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0839 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0760 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0265 sec Waiting for 0.0002 sec Waiting for 0.0004 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0002 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0970 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0683 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.1006 sec Waiting for 0.0003 sec Waiting for 0.0004 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0003 sec Waiting for 0.1368 sec Finishing minim_jlee - signal 0 from master End of minim, proc 15 time 1417783919.3083861 CG processor 15 is finishing work. Total wall clock time 108.86460685729980 sec