******************************************************************************** United-residue force field calculation - parallel job. ******************************************************************************** MPI: node= 13 iseed= -42836401 ran_num 0.83253331341953019 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 13: end reading molecular data. ******************************************************************************** CSA calculations calculation. Conformations will be energy-minimized. ******************************************************************************** Waiting for 0.1465 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 Finishing minim_jlee - signal 0 from master Waiting for 0.1376 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 0.1484 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 0.0003 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 0.1342 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0003 sec Waiting for 0.0004 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 0.0005 sec Waiting for 0.1018 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 0.0003 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.1214 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 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.1072 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 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0339 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0002 sec Waiting for 0.0003 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 0.0300 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 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0773 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 0.0004 sec Waiting for 0.0891 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 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0002 sec Waiting for 0.0984 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 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0947 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 0.0004 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 0.0320 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0003 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for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.1807 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 0.0003 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 0.0949 sec Waiting for 0.0005 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 0.0004 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 0.0003 sec Waiting for 0.0954 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 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0974 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 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0935 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 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 0.0003 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 0.0005 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 0.0004 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 0.1299 sec Finishing minim_jlee - signal 0 from master End of minim, proc 13 time 1417783919.3083630 CG processor 13 is finishing work. Total wall clock time 108.86444902420044 sec