******************************************************************************** United-residue force field calculation - parallel job. ******************************************************************************** Start reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB End reading THETA_PDB MPI: node= 12 iseed= -39776658 ran_num 0.558781067566751 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= 1.233150 (SC-p) WELEC= 0.844760 (p-p electr) WVDWPP= 0.231730 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 0.629540 (bending) WSCLOC= 0.105540 (SC local) WTOR= 1.843160 (torsional) WTORD= 1.265710 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.373570 (multi-body 3-rd order) WCORR4= 0.192120 (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= 1.403230 (turns, 3rd order) WTURN4= 0.646730 (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= 1.233150 (SC-p) WELEC= 0.844760 (p-p electr) WVDWPP= 0.231730 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 0.629540 (bending) WSCLOC= 0.105540 (SC local) WTOR= 1.843160 (torsional) WTORD= 1.265710 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.373570 (multi-body 3-rd order) WCORR4= 0.192120 (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= 1.403230 (turns, 3rd order) WTURN4= 0.646730 (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 12: end reading molecular data. ******************************************************************************** CSA calculations calculation. Conformations will be energy-minimized. ******************************************************************************** Waiting for 0.1328 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 Finishing minim_jlee - signal 0 from master Waiting for 0.1328 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 0.0000 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 0.0000 sec Waiting for 0.0000 sec Waiting 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sec Waiting for 0.0859 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 0.0000 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 0.0078 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 0.0000 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 0.0742 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 0.0352 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 0.0000 sec Waiting for 0.0195 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 0.0781 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 0.0000 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 0.0000 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 0.0039 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 0.0000 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 0.0000 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 0.0000 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 0.0000 sec Waiting for 0.0625 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 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0625 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 0.0000 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 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec CHUJ NASTAPIL ABSOLUTNY!!!!!!!!!!!! Processor 12 received bad variables!!!! Variables 2.2312 79.4105 84.0523 64.3318 74.8507 90.8872 80.3920 -42.9985 -53.8342 -159.5044 -0.1403 -152.6364 152.7285 -66.4037 -23.4863 -74.0365 -143.3888 -170.6760 -149.0799 100.3471 84.9554 80.8027 80.3050 83.3585 79.6106 85.4319 83.2836 91.7274 100.1537 95.6246 93.0646 94.3295 80.3335 84.9791 119.6100 103.8837 93.4265 109.1832 104.0813 102.6086 179.9820 150.1382 0.0000 89.3086 104.5076 164.3209 128.1483 120.8431 95.7178 144.7003 89.1658 142.8939 88.6443 113.6472 110.1282 139.1462 -74.4280 -2.4663 58.3429 36.5285 -82.4569 -36.8341 152.8933 -114.6453 -97.8465 -103.0062 -112.0631 -82.9191 -49.9549 -99.9346 -129.9224 -125.3866 -110.4735 Continuing calculations at this point could destroy the results obtained so far... ABORTING!!!!!! valence angle alpha 4 0.0000n it 367 27mv 1 Waiting for 0.0000 sec Waiting for 0.0391 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 0.0039 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 0.0000 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 0.0000 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 0.0547 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 0.0039 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0547 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 0.0000 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 0.0625 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 0.0039 sec Waiting for 0.0000 sec Waiting for 0.0625 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 0.0039 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 0.0000 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 0.0977 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 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0000 sec Waiting for 0.0859 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 0.0000 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 0.0000 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 0.0781 sec Finishing minim_jlee - signal 0 from master End of minim, proc 12 time 237.539062500000 CG processor 12 is finishing work. Total wall clock time 241.152343750000 sec