******************************************************************************** United-residue force field calculation - parallel job. ******************************************************************************** MPI: node= 14 iseed= -45896144 ran_num 0.10628555927230965 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 14: end reading molecular data. ******************************************************************************** CSA calculations calculation. Conformations will be energy-minimized. ******************************************************************************** Waiting for 0.1467 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 Finishing minim_jlee - signal 0 from master Waiting for 0.1376 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 0.1404 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 0.1459 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 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0093 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 0.1403 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 0.0004 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 0.0170 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 0.0005 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 0.1413 sec Waiting for 0.0013 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0002 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0003 sec Waiting for 0.0004 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0984 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 0.0004 sec Waiting for 0.0004 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 0.0990 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0001 sec Waiting for 0.0005 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 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting 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sec Waiting for 0.0004 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0003 sec Waiting for 0.0003 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 0.0004 sec Waiting for 0.0005 sec Waiting for 0.1429 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 0.0003 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 0.0005 sec Waiting for 0.0003 sec Waiting for 0.0888 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 0.0003 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0003 sec Waiting for 0.0004 sec Waiting for 0.1036 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting 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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 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0674 sec Waiting for 0.0003 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 0.0005 sec Waiting for 0.0688 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0001 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 0.0004 sec Waiting for 0.0003 sec Waiting for 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0005 sec Waiting for 0.0036 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 0.0001 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 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.0961 sec Waiting for 0.0003 sec Waiting for 0.0003 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 0.0898 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 0.0005 sec Waiting for 0.0004 sec Waiting for 0.0004 sec Waiting for 0.1382 sec Finishing minim_jlee - signal 0 from master End of minim, proc 14 time 1417783919.3084090 CG processor 14 is finishing work. Total wall clock time 108.86716794967651 sec