******************************************************************************** United-residue force field calculation - parallel job. ******************************************************************************** Start reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB MPI: node= 11 iseed= -36716915 ran_num 0.285028821713971 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= 1.233150 (SC-p) WELEC= 0.844760 (p-p electr) WVDWPP= 0.231730 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 0.629540 (bending) WSCLOC= 0.105540 (SC local) WTOR= 1.843160 (torsional) WTORD= 1.265710 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.373570 (multi-body 3-rd order) WCORR4= 0.192120 (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= 1.403230 (turns, 3rd order) WTURN4= 0.646730 (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= 1.233150 (SC-p) WELEC= 0.844760 (p-p electr) WVDWPP= 0.231730 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 0.629540 (bending) WSCLOC= 0.105540 (SC local) WTOR= 1.843160 (torsional) WTORD= 1.265710 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.373570 (multi-body 3-rd order) WCORR4= 0.192120 (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= 1.403230 (turns, 3rd order) WTURN4= 0.646730 (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: 300.000000000000 Parameters of the SS-bond potential: D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH 11.0000000000000 AKCT 12.0000000000000 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS 13.7000000000000 EBR -5.50000000000000 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 2 13 20 1 14 12 1 15 12 1 16 10 1 17 18 2 18 20 2 19 20 2 20 20 1 21 12 0 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 11: end reading molecular data. ******************************************************************************** CSA calculations calculation. Conformations will be energy-minimized. ******************************************************************************** Waiting for 0.1367 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Finishing minim_jlee - signal 0 from master Waiting for 0.1367 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting 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for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0781 sec Waiting for 0.0078 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0039 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0430 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0039 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.1055 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0039 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0938 sec Waiting for 0.0000 sec Waiting for 0.0039 sec Waiting for 0.0039 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0430 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0039 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0039 sec Waiting for 0.0000 sec Waiting for 0.0039 sec Waiting for 0.0000 sec Waiting for 0.1055 sec Finishing minim_jlee - signal 0 from master End of minim, proc 11 time 237.539062500000 CG processor 11 is finishing work. Total wall clock time 241.171875000000 sec