X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2FE0LL2Y%2F1l2y_csa.out_GB020;fp=examples%2Funres%2FCSA%2FE0LL2Y%2F1l2y_csa.out_GB020;h=0000000000000000000000000000000000000000;hp=7cb9993c7c38f82c341944402d04031662ff0c8e;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/CSA/E0LL2Y/1l2y_csa.out_GB020 b/examples/unres/CSA/E0LL2Y/1l2y_csa.out_GB020 deleted file mode 100644 index 7cb9993..0000000 --- a/examples/unres/CSA/E0LL2Y/1l2y_csa.out_GB020 +++ /dev/null @@ -1,1329 +0,0 @@ -******************************************************************************** -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= 20 iseed= -64254602 - ran_num 0.748799034388987 -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 20: end reading molecular data. -******************************************************************************** - - -CSA calculations calculation. - -Conformations will be energy-minimized. -******************************************************************************** - -Waiting for 0.1094 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 0.1289 sec - CHUJ NASTAPIL ABSOLUTNY!!!!!!!!!!!! - Processor 20 received bad variables!!!! - Variables - 2.2312 -93.1791 -173.4923 162.2537 -54.4604 168.9990 80.3920 109.4200 - -165.3326 83.8803 -29.1456 -52.5218 85.4060 7.5424 -25.4172 -78.5551 - -163.2605 -167.4501 0.1402 100.3471 142.5003 101.2772 153.4354 83.9621 - 90.8053 85.4319 91.4421 97.3268 128.3058 102.8356 90.3080 87.7571 - 133.0027 136.6057 137.9414 95.5898 93.9092 105.4126 103.3300 115.7490 - 110.1845 161.3661 0.0000 159.8464 151.2892 136.1858 102.4099 99.5994 - 115.7583 139.3520 88.2315 104.2381 112.2833 111.1845 117.8439 140.4536 - -92.7827 -91.0596 -111.1934 36.5285 -167.6168 -67.6287 -74.9047 -121.3457 - -75.3659 -130.6534 -105.7697 -87.1707 -64.8321 -125.6891 -123.1579 -127.2300 - -106.1090 - Continuing calculations at this point - could destroy the results obtained so far... ABORTING!!!!!! -valence angle alpha 4 0.0000n it 20 0mv 6 -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 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 0.0039 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 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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 0.0039 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 0.0195 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 0.0000 sec -Waiting for 0.0273 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec 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0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0430 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 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 0.0195 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 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0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 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 0.0547 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 sec 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0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.1914 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 0.0742 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 for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 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 0.0898 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 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 0.1953 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0898 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0312 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0820 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 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 0.0117 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 0.0039 sec -Waiting for 0.1758 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0273 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0820 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 sec -Waiting for 0.0000 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 0.0000 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 0.0547 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 sec -Waiting for 0.0000 sec -Waiting for 0.0000 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 0.0039 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 0.0039 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 - Finishing minim_jlee - signal 0 from master - End of minim, proc 20 time 237.605468750000 -CG processor 20 is finishing work. - Total wall clock time 241.171875000000 sec