-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : 4P5_iter33_3_i3.inp Output file : 4P5_iter33_3_i3.out_GB000 Sidechain potential file : /users2/czarek/UNRES/GIT/unres/PARAM/sc_GB_opt.4P5_iter33_3r SCp potential file : /users2/czarek/UNRES/GIT/unres/PARAM/scp.parm Electrostatic potential file : /users2/czarek/UNRES/GIT/unres/PARAM/electr_631Gdp.parm Cumulant coefficient file : /users2/czarek/UNRES/GIT/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 Torsional parameter file : /users2/czarek/UNRES/GIT/unres/PARAM/torsion_631Gdp.parm Double torsional parameter file : /users2/czarek/UNRES/GIT/unres/PARAM/torsion_double_631Gdp.parm SCCOR parameter file : /users2/czarek/UNRES/GIT/unres/PARAM/rotcorr_AM1.parm Bond & inertia constant file : /users2/czarek/UNRES/GIT/unres/PARAM/bond.parm Bending parameter file : /users2/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm Rotamer parameter file : /users2/czarek/UNRES/GIT/unres/PARAM/scgauss.parm Threading database : /users2/czarek/UNRES/GIT/unres/PARAM/patterns.cart -------------------------------------------------------------------------------- ******************************************************************************** United-residue force field calculation - parallel job. ******************************************************************************** ### LAST MODIFIED 11/03/09 1:19PM by czarek ++++ Compile info ++++ Version 0.40360 build 5 compiled Fri Dec 5 13:03:26 2014 compiled by czarek@piasek4 OS name: Linux OS release: 3.2.0-70-generic OS version: #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014 flags: INSTALL_DIR = /users/software/mpich2-1.4.1p1_gnu FC= gfortran OPT = -O FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include FFLAGS1 = -c -I$(INSTALL_DIR)/include FFLAGS2 = -c -O0 -I$(INSTALL_DIR)/include FFLAGS3 = -c -O -I$(INSTALL_DIR)/include FFLAGSE = -c -O3 -I$(INSTALL_DIR)/include LIBS = -L$(INSTALL_DIR)/lib -lmpich -lmpl ARCH = LINUX PP = /lib/cpp -P object = unres_csa.o arcos.o cartprint.o chainb... GAB: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD64 ... GAB: BIN = ../../../bin/unres/CSA/unres_csa_gfo... E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD... E0LL2Y: BIN = ../../../bin/unres/CSA/unres_csa_... CASP3: CPPFLAGS = -DLINUX -DG77 -DISNAN -DMP -D... CASP3: BIN = ../../../bin/unres/CSA/unres_csa_g... 4P: CPPFLAGS = -DLINUX -DG77 -DISNAN -DMP -DMPI... 4P: BIN = ../../../bin/unres/CSA/unres_csa_gfor... ++++ End of compile info ++++ Potential is GB , exponents are 6 12 Disulfide bridge parameters: S-S bridge energy: -5.50 d0cm: 3.78 akcm: 15.10 akth: 11.00 akct: 12.00 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 MPI: node= 0 iseed= -540860 ran_num 0.98779134054523510 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: 2000 MaxFun: 5000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04 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 2 1 3 11 1 4 20 2 5 9 1 6 6 1 7 11 1 8 11 1 9 8 1 10 19 1 11 5 1 12 6 1 13 4 1 14 14 1 15 10 1 16 19 1 17 11 1 18 5 1 19 19 1 20 10 1 21 15 1 22 11 1 23 11 1 24 11 1 25 19 1 26 9 1 27 6 1 28 16 1 29 9 1 30 15 1 31 11 1 32 9 1 33 15 1 34 19 1 35 9 1 36 3 1 37 19 1 38 13 1 39 8 1 40 9 1 41 14 1 42 16 1 43 14 1 44 10 1 45 6 1 46 16 1 47 10 1 48 6 1 49 7 1 50 11 1 51 8 1 52 16 1 53 16 1 54 9 1 55 11 1 56 19 1 57 11 1 58 3 1 59 11 1 60 6 1 61 11 1 62 15 1 ns= 0 iss: Boundaries in phi angle sampling: D 1 -180.0 180.0 MET 2 -180.0 180.0 THR 3 -180.0 180.0 PRO 4 -180.0 180.0 ALA 5 -180.0 180.0 VAL 6 -180.0 180.0 THR 7 -180.0 180.0 THR 8 -180.0 180.0 TYR 9 -180.0 180.0 LYS 10 -180.0 180.0 LEU 11 -180.0 180.0 VAL 12 -180.0 180.0 ILE 13 -180.0 180.0 ASN 14 -180.0 180.0 GLY 15 -180.0 180.0 LYS 16 -180.0 180.0 THR 17 -180.0 180.0 LEU 18 -180.0 180.0 LYS 19 -180.0 180.0 GLY 20 -180.0 180.0 GLU 21 -180.0 180.0 THR 22 -180.0 180.0 THR 23 -180.0 180.0 THR 24 -180.0 180.0 LYS 25 -180.0 180.0 ALA 26 -180.0 180.0 VAL 27 -180.0 180.0 ASP 28 -180.0 180.0 ALA 29 -180.0 180.0 GLU 30 -180.0 180.0 THR 31 -180.0 180.0 ALA 32 -180.0 180.0 GLU 33 -180.0 180.0 LYS 34 -180.0 180.0 ALA 35 -180.0 180.0 PHE 36 -180.0 180.0 LYS 37 -180.0 180.0 GLN 38 -180.0 180.0 TYR 39 -180.0 180.0 ALA 40 -180.0 180.0 ASN 41 -180.0 180.0 ASP 42 -180.0 180.0 ASN 43 -180.0 180.0 GLY 44 -180.0 180.0 VAL 45 -180.0 180.0 ASP 46 -180.0 180.0 GLY 47 -180.0 180.0 VAL 48 -180.0 180.0 TRP 49 -180.0 180.0 THR 50 -180.0 180.0 TYR 51 -180.0 180.0 ASP 52 -180.0 180.0 ASP 53 -180.0 180.0 ALA 54 -180.0 180.0 THR 55 -180.0 180.0 LYS 56 -180.0 180.0 THR 57 -180.0 180.0 PHE 58 -180.0 180.0 THR 59 -180.0 180.0 VAL 60 -180.0 180.0 THR 61 -180.0 180.0 GLU 62 -180.0 180.0 D 63 -180.0 180.0 NZ_START= 2 NZ_END= 62 IZ_SC= 0 Initial geometry will be read in. 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 MET 2 3.800 0.000 0.000 2.142 135.999 -74.803 THR 3 3.800 91.570 0.000 1.393 133.104 -91.424 PRO 4 3.800 124.508 61.170 1.345 104.717 -73.296 ALA 5 3.800 116.919 -82.902 0.743 143.127 -103.303 VAL 6 3.800 129.538 -131.284 1.410 144.616 -73.967 THR 7 3.800 128.270 -117.230 1.393 164.167 -16.435 THR 8 3.800 129.861 -160.556 1.393 162.313 -157.203 TYR 9 3.800 127.240 -135.783 2.484 149.081 19.203 LYS 10 3.800 126.590 -161.342 2.541 144.944 -76.921 LEU 11 3.800 93.429 -165.432 1.939 165.739 -116.423 VAL 12 3.800 115.466 24.737 1.410 172.426 -66.891 ILE 13 3.800 123.912 -149.742 1.776 167.059 -137.389 ASN 14 3.800 124.685 -118.419 1.684 164.065 -28.212 GLY 15 3.800 102.087 -164.286 0.000 0.000 0.000 LYS 16 3.800 93.523 -66.101 2.541 106.167 59.833 THR 17 3.800 93.497 -15.837 1.393 146.152 -86.836 LEU 18 3.800 125.759 86.926 1.939 164.418 175.446 LYS 19 3.800 124.123 -121.841 2.541 154.767 -92.371 GLY 20 3.800 130.655 -168.363 0.000 161.058 -12.310 GLU 21 3.800 126.527 -86.311 2.254 115.868 19.357 THR 22 3.800 117.622 -11.873 1.393 165.599 -26.635 THR 23 3.800 136.236 -160.992 1.393 132.822 -68.171 THR 24 3.800 112.055 -163.158 1.393 139.859 -144.295 LYS 25 3.800 132.987 -165.824 2.541 173.081 -97.633 ALA 26 3.800 119.049 -131.449 0.743 129.668 -77.865 VAL 27 3.800 90.884 -102.615 1.410 144.717 -80.933 ASP 28 3.800 91.032 47.824 1.709 141.020 -137.633 ALA 29 3.800 89.739 42.136 0.743 123.912 -74.811 GLU 30 3.800 90.134 51.261 2.254 131.452 -51.164 THR 31 3.800 90.044 47.127 1.393 139.488 -107.323 ALA 32 3.800 91.507 40.697 0.743 129.052 -75.962 GLU 33 3.800 90.475 42.620 2.254 162.689 -47.566 LYS 34 3.800 89.964 43.714 2.541 132.829 -49.922 ALA 35 3.800 90.066 44.297 0.743 127.557 -75.306 PHE 36 3.800 90.317 42.241 2.299 139.948 -112.928 LYS 37 3.800 91.211 44.211 2.541 136.325 123.303 GLN 38 3.800 90.627 43.540 2.240 133.245 -89.876 TYR 39 3.800 90.758 56.556 2.484 118.276 -87.172 ALA 40 3.800 91.409 48.667 0.743 126.254 -74.229 ASN 41 3.800 91.273 96.156 1.684 134.411 -152.799 ASP 42 3.800 94.328 49.173 1.709 157.787 2.045 ASN 43 3.800 91.133 112.022 1.684 156.109 -43.847 GLY 44 3.800 90.209 -30.271 0.000 156.261 -44.286 VAL 45 3.800 92.874 -55.776 1.410 168.959 -31.691 ASP 46 3.800 126.749 11.970 1.709 133.092 -4.334 GLY 47 3.800 92.066 -126.908 0.000 163.297 -150.308 VAL 48 3.800 118.172 -47.432 1.410 92.099 -89.681 TRP 49 3.800 123.019 -37.151 2.605 147.321 -111.309 THR 50 3.800 127.273 -177.991 1.393 176.436 -50.443 TYR 51 3.800 126.761 -176.098 2.484 149.116 -177.494 ASP 52 3.800 130.572 -168.020 1.709 146.192 34.373 ASP 53 3.800 120.799 -165.692 1.709 145.714 -114.958 ALA 54 3.800 94.675 -171.787 0.743 129.697 -75.260 THR 55 3.800 90.448 101.760 1.393 138.736 -72.619 LYS 56 3.800 90.633 -13.778 2.541 152.443 -135.330 THR 57 3.800 101.517 -75.102 1.393 161.984 2.164 PHE 58 3.800 127.486 -176.743 2.299 167.433 -177.513 THR 59 3.800 133.537 -164.346 1.393 159.066 0.241 VAL 60 3.800 123.025 -172.263 1.410 165.047 54.495 THR 61 3.800 114.568 -176.032 1.393 136.560 -152.152 GLU 62 3.800 127.833 -159.268 2.254 140.673 -152.187 D 63 3.800 118.450 -109.755 0.000 0.000 0.000 ******************************************************************************** Processor 0: end reading molecular data. ******************************************************************************** Energy evaluation or minimization calculation. Conformations will be energy-minimized. ******************************************************************************** Time for energy evaluation 6.91444326960539398E-310 Virtual-chain energies: EVDW= -3.389056E+02 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 3.326819E+02 WEIGHT= 2.736840D+00 (SC-p) EES= -5.619872E+02 WEIGHT= 6.833000D-02 (p-p) EVDWPP= 4.019723E+02 WEIGHT= 6.833000D-02 (p-p VDW) ESTR= 1.602682E-26 WEIGHT= 1.000000D+00 (stretching) EBE= -9.901605E+01 WEIGHT= 4.155260D+00 (bending) ESC= 1.194488E+02 WEIGHT= 1.676100D-01 (SC local) ETORS= 4.913693E+01 WEIGHT= 2.995460D+00 (torsional) ETORSD= -2.098770E+00 WEIGHT= 2.897200D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -4.299522E+02 WEIGHT= 1.989890D+00 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= -2.309411E+02 WEIGHT= 1.600720D+00 (electrostatic-local) ETURN3= 7.158250E+01 WEIGHT= 2.363510D+00 (turns, 3rd order) ETURN4= -1.296630E+00 WEIGHT= 1.340510D+00 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= -0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) EDFAD= 2.082194-317 (DFA distance energy) EDFAT= 8.792295E-01 (DFA torsion energy) EDFAN= -4.763978E-01 (DFA NCa energy) EDFAB= 6.953155-310 (DFA Beta energy) ETOT= -7.474335E+02 (total) Virtual-chain energies: EVDW= -3.388994E+02 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 3.326892E+02 WEIGHT= 2.736840D+00 (SC-p) EES= -5.620000E+02 WEIGHT= 6.833000D-02 (p-p) EVDWPP= 4.019995E+02 WEIGHT= 6.833000D-02 (p-p VDW) ESTR= 1.602682E-26 WEIGHT= 1.000000D+00 (stretching) EBE= -9.901594E+01 WEIGHT= 4.155260D+00 (bending) ESC= 1.194280E+02 WEIGHT= 1.676100D-01 (SC local) ETORS= 4.913784E+01 WEIGHT= 2.995460D+00 (torsional) ETORSD= -2.099320E+00 WEIGHT= 2.897200D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -4.299622E+02 WEIGHT= 1.989890D+00 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= -2.309456E+02 WEIGHT= 1.600720D+00 (electrostatic-local) ETURN3= 7.158283E+01 WEIGHT= 2.363510D+00 (turns, 3rd order) ETURN4= -1.295701E+00 WEIGHT= 1.340510D+00 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= -0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) EDFAD= 6.914443-310 (DFA distance energy) EDFAT= 6.914443-310 (DFA torsion energy) EDFAN= 6.953155-310 (DFA NCa energy) EDFAB= 0.000000E+00 (DFA Beta energy) ETOT= -7.474336E+02 (total) 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 MET 2 3.800 0.000 0.000 2.142 135.995 -74.803 THR 3 3.800 91.570 0.000 1.393 133.107 -91.425 PRO 4 3.800 124.509 61.168 1.345 104.717 -73.293 ALA 5 3.800 116.919 -82.902 0.743 143.122 -103.303 VAL 6 3.800 129.536 -131.281 1.410 144.607 -73.964 THR 7 3.800 128.271 -117.240 1.393 164.171 -16.446 THR 8 3.800 129.862 -160.556 1.393 162.317 -157.185 TYR 9 3.800 127.238 -135.786 2.484 149.084 19.196 LYS 10 3.800 126.593 -161.342 2.541 144.945 -76.913 LEU 11 3.800 93.429 -165.431 1.939 165.739 -116.415 VAL 12 3.800 115.468 24.739 1.410 172.427 -66.888 ILE 13 3.800 123.911 -149.744 1.776 167.056 -137.363 ASN 14 3.800 124.684 -118.425 1.684 164.066 -28.211 GLY 15 3.800 102.088 -164.284 0.000 180.000 180.000 LYS 16 3.800 93.523 -66.103 2.541 106.167 59.831 THR 17 3.800 93.497 -15.835 1.393 146.152 -86.841 LEU 18 3.800 125.759 86.925 1.939 164.419 175.468 LYS 19 3.800 124.123 -121.845 2.541 154.765 -92.368 GLY 20 3.800 130.655 -168.362 0.000 180.000 180.000 GLU 21 3.800 126.527 -86.314 2.254 115.869 19.359 THR 22 3.800 117.622 -11.870 1.393 165.595 -26.608 THR 23 3.800 136.236 -160.990 1.393 132.821 -68.171 THR 24 3.800 112.054 -163.159 1.393 139.861 -144.300 LYS 25 3.800 132.987 -165.823 2.541 173.093 -97.703 ALA 26 3.800 119.049 -131.455 0.743 129.667 -77.865 VAL 27 3.800 90.885 -102.608 1.410 144.716 -80.934 ASP 28 3.800 91.031 47.818 1.709 141.040 -137.489 ALA 29 3.800 89.738 42.142 0.743 123.908 -74.808 GLU 30 3.800 90.134 51.254 2.254 131.458 -51.165 THR 31 3.800 90.043 47.127 1.393 139.484 -107.288 ALA 32 3.800 91.507 40.699 0.743 129.052 -75.959 GLU 33 3.800 90.475 42.621 2.254 162.680 -47.513 LYS 34 3.800 89.964 43.714 2.541 132.827 -49.918 ALA 35 3.800 90.066 44.295 0.743 127.557 -75.305 PHE 36 3.800 90.317 42.242 2.299 139.956 -112.903 LYS 37 3.800 91.211 44.211 2.541 136.316 123.306 GLN 38 3.800 90.628 43.540 2.240 133.246 -89.875 TYR 39 3.800 90.757 56.558 2.484 118.273 -87.176 ALA 40 3.800 91.409 48.664 0.743 126.253 -74.229 ASN 41 3.800 91.271 96.161 1.684 134.412 -152.798 ASP 42 3.800 94.328 49.170 1.709 157.787 2.061 ASN 43 3.800 91.133 112.020 1.684 156.109 -43.847 GLY 44 3.800 90.208 -30.271 0.000 180.000 180.000 VAL 45 3.800 92.874 -55.775 1.410 168.957 -31.699 ASP 46 3.800 126.748 11.971 1.709 133.092 -4.319 GLY 47 3.800 92.066 -126.911 0.000 180.000 180.000 VAL 48 3.800 118.178 -47.430 1.410 92.095 -89.686 TRP 49 3.800 123.025 -37.160 2.605 147.313 -111.337 THR 50 3.800 127.275 -177.988 1.393 176.436 -50.417 TYR 51 3.800 126.759 -176.098 2.484 149.114 -177.506 ASP 52 3.800 130.575 -168.013 1.709 146.192 34.365 ASP 53 3.800 120.800 -165.691 1.709 145.715 -114.964 ALA 54 3.800 94.675 -171.784 0.743 129.697 -75.260 THR 55 3.800 90.448 101.759 1.393 138.737 -72.620 LYS 56 3.800 90.634 -13.776 2.541 152.432 -135.317 THR 57 3.800 101.511 -75.104 1.393 161.989 2.152 PHE 58 3.800 127.484 -176.742 2.299 167.434 -177.480 THR 59 3.800 133.536 -164.344 1.393 159.072 0.203 VAL 60 3.800 123.020 -172.263 1.410 165.049 54.354 THR 61 3.800 114.569 -176.031 1.393 136.551 -152.160 GLU 62 3.800 127.835 -159.263 2.254 140.673 -152.170 D 63 3.800 118.450 -109.757 0.000 180.000 180.000 SUMSL return code: 4 # of energy evaluations: 188 # of energy evaluations/sec: 0.000 CG processor 0 is finishing work. Total wall clock time 0.93581199645996094 sec