******************************************************************************** United-residue force field calculation - parallel job. ******************************************************************************** MPI: node= 22 iseed= -70374088 ran_num 0.296303526094545 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: There are 22 constraints on phi angles. 1 0.000 180.000 2 0.000 180.000 3 0.000 180.000 4 0.000 180.000 5 0.000 180.000 6 0.000 180.000 7 45.000 5.000 8 45.000 5.000 9 45.000 5.000 10 45.000 5.000 11 45.000 5.000 12 45.000 5.000 13 0.000 180.000 14 0.000 180.000 15 0.000 180.000 16 0.000 180.000 17 0.000 180.000 18 0.000 180.000 19 0.000 180.000 20 0.000 180.000 21 0.000 180.000 22 0.000 180.000 FTORS 0.000000000000000E+000 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 22: end reading molecular data. ******************************************************************************** CSA calculations calculation. Conformations will be energy-minimized. ******************************************************************************** Waiting for 0.1484 sec Waiting for 0.1914 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 0.0000 sec Waiting for 0.0508 sec Waiting for 0.0117 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 0.4805 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 0.2227 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 0.3516 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 0.3828 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 0.3516 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 0.3711 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 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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 0.0039 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.4141 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 0.0000 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 0.0000 sec Waiting for 0.0000 sec Waiting for 0.3242 sec Waiting for 0.0000 sec Waiting for 0.0078 sec Waiting for 0.0000 sec Waiting for 0.0039 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.5859 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 0.1133 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 0.5039 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 0.5391 sec Finishing minim_jlee - signal 0 from master End of minim, proc 22 time 218.074218750000 CG processor 22 is finishing work. Total wall clock time 224.539062500000 sec