******************************************************************************** United-residue force field calculation - parallel job. ******************************************************************************** MPI: node= 49 iseed= -152987149 ran_num 0.687614164119591 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= 1.352790 (SC-SC) WSCP= 1.593040 (SC-p) WELEC= 0.715340 (p-p electr) WVDWPP= 0.113710 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 1.138730 (bending) WSCLOC= 0.162580 (SC local) WTOR= 1.985990 (torsional) WTORD= 1.570690 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.160360 (multi-body 3-rd order) WCORR4= 0.428870 (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= 1.687220 (turns, 3rd order) WTURN4= 0.662300 (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= 1.352790 (SC-SC) WSCP= 1.593040 (SC-p) WELEC= 0.715340 (p-p electr) WVDWPP= 0.113710 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 1.138730 (bending) WSCLOC= 0.162580 (SC local) WTOR= 1.985990 (torsional) WTORD= 1.570690 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.160360 (multi-body 3-rd order) WCORR4= 0.428870 (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= 1.687220 (turns, 3rd order) WTURN4= 0.662300 (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 49: end reading molecular data. ******************************************************************************** CSA calculations calculation. Conformations will be energy-minimized. ******************************************************************************** Waiting for 0.4258 sec Waiting for 1.2422 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0508 sec Waiting for 0.0000 sec Finishing minim_jlee - signal 0 from master Waiting for 0.6836 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 0.5898 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 0.5352 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 0.3164 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 0.4883 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 0.3320 sec Waiting for 0.0781 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 1.0781 sec Waiting for 0.0508 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 0.4297 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 0.2500 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 0.7734 sec Waiting for 0.0000 sec Waiting for 0.0000 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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 0.5195 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 0.3633 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 0.4766 sec Waiting for 0.0039 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 0.3516 sec Waiting for 0.0508 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 0.9766 sec Waiting for 0.0039 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.3555 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 0.3555 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 0.3320 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 0.3555 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 0.3750 sec Finishing minim_jlee - signal 0 from master End of minim, proc 49 time 67.8164062500000 CG processor 49 is finishing work. Total wall clock time 74.6953125000000 sec