******************************************************************************** United-residue force field calculation - parallel job. ******************************************************************************** MPI: node= 5 iseed= -18358457 ran_num 0.64251534659729437 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 5: end reading molecular data. ******************************************************************************** CSA calculations calculation. Conformations will be energy-minimized. ******************************************************************************** Waiting for 0.1421 sec Waiting for 0.0001 sec Waiting for 0.0001 sec Waiting for 0.0001 sec Waiting for 0.0001 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Finishing minim_jlee - signal 0 from master Waiting for 0.1327 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0002 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.1046 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0001 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0770 sec Waiting for 0.0003 sec Waiting for 0.0001 sec Waiting 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for 0.0927 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0002 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0219 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0002 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0001 sec Waiting for 0.0003 sec Waiting for 0.1089 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0001 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0001 sec Waiting for 0.0476 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0001 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0936 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0002 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0002 sec Waiting for 0.0003 sec Waiting for 0.0002 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0943 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0001 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0252 sec Waiting for 0.0004 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0001 sec Waiting for 0.0330 sec Waiting for 0.0003 sec Waiting for 0.0001 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0001 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0900 sec Waiting for 0.0001 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0002 sec Waiting for 0.0003 sec Waiting for 0.0001 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0951 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0001 sec Waiting for 0.0003 sec Waiting for 0.0756 sec Waiting for 0.0003 sec Waiting for 0.0001 sec Waiting for 0.0002 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0298 sec Waiting for 0.0003 sec Waiting for 0.0001 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0604 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0001 sec Waiting for 0.0823 sec Waiting for 0.0001 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0002 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0408 sec Finishing minim_jlee - signal 0 from master End of minim, proc 5 time 1417786223.1058011 CG processor 5 is finishing work. Total wall clock time 97.896478891372681 sec