******************************************************************************** United-residue force field calculation - parallel job. ******************************************************************************** MPI: node= 32 iseed= -100971518 ran_num 3.382598462234032E-002 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 32: end reading molecular data. ******************************************************************************** CSA calculations calculation. Conformations will be energy-minimized. ******************************************************************************** Waiting for 0.4414 sec Waiting for 1.2539 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0078 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Finishing minim_jlee - signal 0 from master Waiting for 0.6797 sec Waiting for 0.0625 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 0.0547 sec Waiting for 0.0312 sec Waiting for 0.4844 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 0.0000 sec Waiting for 0.0000 sec Waiting for 0.5039 sec Waiting for 0.0000 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 0.3398 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 0.5195 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.3203 sec Waiting for 0.0859 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0039 sec Waiting for 0.0000 sec Waiting for 1.1094 sec Waiting for 0.0000 sec Waiting for 0.0312 sec Waiting for 0.0039 sec Waiting for 0.0039 sec Waiting for 0.0117 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.4453 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 0.3398 sec Waiting for 0.0469 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 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for 0.3438 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 0.3320 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 0.0000 sec Waiting for 0.0000 sec Waiting for 0.9453 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 0.3203 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 0.3672 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 0.3125 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 0.0039 sec Waiting for 0.3828 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 0.3984 sec Finishing minim_jlee - signal 0 from master End of minim, proc 32 time 67.8164062500000 CG processor 32 is finishing work. Total wall clock time 74.7031250000000 sec