X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa.out_GB002;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa.out_GB002;h=bc44bba026632c85c5a53e40517eb307199ff614;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa.out_GB002 b/examples/unres/CSA/4P/outputs/1l2y_csa.out_GB002 new file mode 100644 index 0000000..bc44bba --- /dev/null +++ b/examples/unres/CSA/4P/outputs/1l2y_csa.out_GB002 @@ -0,0 +1,1229 @@ +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + MPI: node= 2 iseed= -9179228 + ran_num 0.82125860903895598 +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 2: end reading molecular data. +******************************************************************************** + + +CSA calculations calculation. + +Conformations will be energy-minimized. +******************************************************************************** + +Waiting for 0.1417 sec +Waiting for 0.0011 sec +Waiting 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 0.1332 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.1183 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.1395 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0620 sec +Waiting for 0.0000 sec +Waiting for 0.0001 sec +Waiting for 0.0000 sec +Waiting for 0.0001 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.1489 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0001 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0932 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0002 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.1633 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0002 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0912 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0707 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0001 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.1437 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0379 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.1031 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting 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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+Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0256 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0906 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0395 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0001 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0877 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0937 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0373 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0002 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0002 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec 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0.0002 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0962 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0935 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0010 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting 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 0.1001 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0001 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0001 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.1365 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0002 sec +Waiting for 0.0000 sec +Waiting for 0.0002 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0551 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0281 sec +Waiting for 0.0000 sec +Waiting for 0.0002 sec 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0.0000 sec +Waiting for 0.0932 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0012 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0834 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0697 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0802 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0946 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0990 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0946 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0871 sec +Waiting for 0.0029 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0749 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0722 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0413 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.0000 sec +Waiting for 0.1261 sec + Finishing minim_jlee - signal 0 from master + End of minim, proc 2 time 1417786241.3893721 +CG processor 2 is finishing work. + Total wall clock time 97.899453878402710 sec