-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : small.inp Output file : small.out_GB000 Sidechain potential file : /users/czarek/UNRES/GIT/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16- 10-8k SCp potential file : /users/czarek/UNRES/GIT/unres/PARAM/scp.parm Electrostatic potential file : /users/czarek/UNRES/GIT/unres/PARAM/electr_631Gdp.parm Cumulant coefficient file : /users/czarek/UNRES/GIT/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 Torsional parameter file : /users/czarek/UNRES/GIT/unres/PARAM/torsion_631Gdp.parm Double torsional parameter file : /users/czarek/UNRES/GIT/unres/PARAM/torsion_double_631Gdp.parm SCCOR parameter file : /users/czarek/UNRES/GIT/unres/PARAM/sccor_pdb_shelly.dat Bond & inertia constant file : /users/czarek/UNRES/GIT/unres/PARAM/bond.parm Bending parameter file : /users/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm Rotamer parameter file : /users/czarek/UNRES/GIT/unres/PARAM/scgauss.parm Threading database : /users/czarek/UNRES/GIT/unres/PARAM/patterns.cart -------------------------------------------------------------------------------- ******************************************************************************** United-residue force field calculation - parallel job. ******************************************************************************** ### LAST MODIFIED 03/28/12 23:29 by czarek ++++ Compile info ++++ Version 3.1 build 43 compiled Fri Feb 15 05:04:12 2013 compiled by czarek@piasek3 OS name: Linux OS release: 2.6.32-42-generic OS version: #96-Ubuntu SMP Wed Aug 15 19:37:37 UTC 2012 flags: INSTALL_DIR = /users/software/mpich-1.2.7p1_int... FC= ifort OPT = -O3 -ip -w FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... ARCH = LINUX PP = /lib/cpp -P object = unres.o arcos.o cartprint.o chainbuild... GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... ++++ 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(4)= 0 0 -16 -62756 ran_num 6.422640197456531E-013 RMSDBC = 3.0 RMSDBC1 = 0.5 RMSDBC1MAX = 1.5 DRMS = 0.1 RMSDBCM = 3.0 Time limit (min): 960.0 RESCALE_MODE 2 Library routine used to diagonalize matrices. Energy-term weights (unscaled): WSCC= 1.000000 (SC-SC) WSCP= 2.794050 (SC-p) WELEC= 0.145810 (p-p electr) WVDWPP= 0.145810 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 1.956840 (bending) WSCLOC= 0.170100 (SC local) WTOR= 2.046980 (torsional) WTORD= 1.696240 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 1.218370 (multi-body 3-rd order) WCORR4= 1.846150 (multi-body 4th order) WCORR5= 0.027300 (multi-body 5th order) WCORR6= 0.007410 (multi-body 6th order) WSCCOR= 1.000000 (back-scloc correlation) WTURN3= 2.913860 (turns, 3rd order) WTURN4= 0.731780 (turns, 4th order) WTURN6= 0.023910 (turns, 6th order) 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= 2.794050 (SC-p) WELEC= 0.145810 (p-p electr) WVDWPP= 0.145810 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 1.956840 (bending) WSCLOC= 0.170100 (SC local) WTOR= 2.046980 (torsional) WTORD= 1.696240 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 1.218370 (multi-body 3-rd order) WCORR4= 1.846150 (multi-body 4th order) WCORR5= 0.027300 (multi-body 5th order) WCORR6= 0.007410 (multi-body 6th order) WSCCOR= 1.000000 (back-scloc correlatkion) WTURN3= 2.913860 (turns, 3rd order) WTURN4= 0.731780 (turns, 4th order) WTURN6= 0.023910 (turns, 6th order) 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 SS_DEPTH -6.90133843152500 HT 3.59866156847500 ITEL 1 10 1 2 9 1 3 9 1 4 9 1 5 1 1 6 9 1 7 9 1 8 9 1 9 9 1 10 9 1 11 9 1 12 9 1 13 9 1 14 1 1 15 9 1 16 9 1 17 9 1 ns= 2 iss: 5 14 nss= 0 ihpb,jhpb: Boundaries in phi angle sampling: GLY 1 -180.0 180.0 ALA 2 -180.0 180.0 ALA 3 -180.0 180.0 ALA 4 -180.0 180.0 CYS 5 -180.0 180.0 ALA 6 -180.0 180.0 ALA 7 -180.0 180.0 ALA 8 -180.0 180.0 ALA 9 -180.0 180.0 ALA 10 -180.0 180.0 ALA 11 -180.0 180.0 ALA 12 -180.0 180.0 ALA 13 -180.0 180.0 CYS 14 -180.0 180.0 ALA 15 -180.0 180.0 ALA 16 -180.0 180.0 ALA 17 -180.0 180.0 GLY 18 -180.0 180.0 NZ_START= 1 NZ_END= 18 IZ_SC= 0 Initial geometry will be read in. Geometry of the virtual chain. Res d Theta Gamma Dsc Alpha Beta GLY 1 0.000 0.000 0.000 0.000 0.000 0.000 ALA 2 3.800 0.000 0.000 0.743 110.000 -120.000 ALA 3 3.800 90.000 0.000 0.743 110.000 -120.000 ALA 4 3.800 90.000 180.000 0.743 110.000 -120.000 CYS 5 3.800 90.000 180.000 1.237 100.000 -120.000 ALA 6 3.800 90.000 180.000 0.743 110.000 -120.000 ALA 7 3.800 90.000 180.000 0.743 100.000 -120.000 ALA 8 3.800 90.000 180.000 0.743 110.000 -120.000 ALA 9 3.800 90.000 180.000 0.743 110.000 -120.000 ALA 10 3.800 90.000 180.000 0.743 110.000 -120.000 ALA 11 3.800 90.000 180.000 0.743 110.000 -120.000 ALA 12 3.800 90.000 180.000 0.743 110.000 -120.000 ALA 13 3.800 90.000 180.000 0.743 100.000 -120.000 CYS 14 3.800 90.000 180.000 1.237 110.000 -120.000 ALA 15 3.800 90.000 180.000 0.743 100.000 -120.000 ALA 16 3.800 90.000 180.000 0.743 110.000 -120.000 ALA 17 3.800 90.000 180.000 0.743 110.000 -120.000 GLY 18 3.800 90.000 180.000 0.000 0.000 0.000 The chain contains 2 disulfide-bridging cysteines. 5 14 Running with dynamic disulfide-bond formation Processor 0 CG group 0 absolute rank 0 nhpb 0 link_start= 1 link_end 0 ******************************************************************************** Processor 0: end reading molecular data. ******************************************************************************** Checking energy gradient calculation. ******************************************************************************** nset 0 nfrag 0 npair 0 nfrag_back 0 alpha-carbon coordinates centroid coordinates X Y Z X Y Z GLY( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ALA( 2) 3.80000 0.00000 0.00000 3.73284 0.42654 0.60465 ALA( 3) 3.80000 -3.80000 0.00000 3.37346 -3.73284 -0.60465 ALA( 4) 7.60000 -3.80000 0.00000 7.53284 -3.37346 0.60465 CYS( 5) 7.60000 -7.60000 0.00000 7.01741 -7.32119 -1.05500 ALA( 6) 11.40000 -7.60000 0.00000 11.33284 -7.17346 0.60465 ALA( 7) 11.40000 -11.40000 0.00000 11.05007 -11.23253 -0.63368 ALA( 8) 15.20000 -11.40000 0.00000 15.13284 -10.97346 0.60465 ALA( 9) 15.20000 -15.20000 0.00000 14.77346 -15.13284 -0.60465 ALA( 10) 19.00000 -15.20000 0.00000 18.93284 -14.77346 0.60465 ALA( 11) 19.00000 -19.00000 0.00000 18.57346 -18.93284 -0.60465 ALA( 12) 22.80000 -19.00000 0.00000 22.73284 -18.57346 0.60465 ALA( 13) 22.80000 -22.80000 0.00000 22.45007 -22.63253 -0.63368 CYS( 14) 26.60000 -22.80000 0.00000 26.48819 -22.08987 1.00667 ALA( 15) 26.60000 -26.60000 0.00000 26.25007 -26.43253 -0.63368 ALA( 16) 30.40000 -26.60000 0.00000 30.33284 -26.17346 0.60465 ALA( 17) 30.40000 -30.40000 0.00000 29.97346 -30.33284 -0.60465 GLY( 18) 34.20000 -30.40000 0.00000 34.20000 -30.40000 0.00000 Geometry of the virtual chain. Res d Theta Gamma Dsc Alpha Beta GLY 1 0.000 0.000 0.000 0.000 0.000 0.000 ALA 2 3.800 0.000 0.000 0.743 110.000 -120.000 ALA 3 3.800 90.000 0.000 0.743 110.000 -120.000 ALA 4 3.800 90.000 180.000 0.743 110.000 -120.000 CYS 5 3.800 90.000 180.000 1.237 100.000 -120.000 ALA 6 3.800 90.000 180.000 0.743 110.000 -120.000 ALA 7 3.800 90.000 180.000 0.743 100.000 -120.000 ALA 8 3.800 90.000 180.000 0.743 110.000 -120.000 ALA 9 3.800 90.000 180.000 0.743 110.000 -120.000 ALA 10 3.800 90.000 180.000 0.743 110.000 -120.000 ALA 11 3.800 90.000 180.000 0.743 110.000 -120.000 ALA 12 3.800 90.000 180.000 0.743 110.000 -120.000 ALA 13 3.800 90.000 180.000 0.743 100.000 -120.000 CYS 14 3.800 90.000 180.000 1.237 110.000 -120.000 ALA 15 3.800 90.000 180.000 0.743 100.000 -120.000 ALA 16 3.800 90.000 180.000 0.743 110.000 -120.000 ALA 17 3.800 90.000 180.000 0.743 110.000 -120.000 GLY 18 3.800 90.000 180.000 0.000 180.000 180.000 dyn_ssbond_ene -1.212205582757399E-004 Virtual-chain energies: EVDW= -1.784028E+01 WEIGHT= 1.000000E+00 (SC-SC) EVDW2= 2.118779E+01 WEIGHT= 2.794050E+00 (SC-p) EES= -8.122745E+00 WEIGHT= 1.458100E-01 (p-p) EVDWPP= -2.540621E+01 WEIGHT= 1.458100E-01 (p-p VDW) ESTR= 4.237046E-27 WEIGHT= 1.000000E+00 (stretching) EBE= -1.185178E+00 WEIGHT= 1.956840E+00 (bending) ESC= 1.520408E+02 WEIGHT= 1.701000E-01 (SC local) ETORS= 0.000000E+00 WEIGHT= 2.046980E+00 (torsional) ETORSD= -2.194244E+00 WEIGHT= 1.696240E+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.) ECORR4= -5.324225E+00 WEIGHT= 1.846150E+00 (multi-body) ECORR5= 2.317900E+01 WEIGHT= 2.730000E-02 (multi-body) ECORR6= 1.215220E+01 WEIGHT= 7.410000E-03 (multi-body) EELLO= 3.759544E+01 WEIGHT= 1.218370E+00 (electrostatic-local) ETURN3= -3.193381E+00 WEIGHT= 2.913860E+00 (turns, 3rd order) ETURN4= 1.424793E+01 WEIGHT= 7.317800E-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 2.391000E-02 (turns, 6th order) ESCCOR= 7.779132E+00 WEIGHT= 1.000000E+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) ETOT= 1.018907E+02 (total) Uconst 0.000000000000000E+000 Uconst_back 0.000000000000000E+000 Geometry of the virtual chain. Res d Theta Gamma Dsc Alpha Beta GLY 1 0.000 0.000 0.000 0.000 0.000 0.000 ALA 2 3.800 0.000 0.000 0.743 110.000 -120.000 ALA 3 3.800 90.000 0.000 0.743 110.000 -120.000 ALA 4 3.800 90.000 180.000 0.743 110.000 -120.000 CYS 5 3.800 90.000 180.000 1.237 100.000 -120.000 ALA 6 3.800 90.000 180.000 0.743 110.000 -120.000 ALA 7 3.800 90.000 180.000 0.743 100.000 -120.000 ALA 8 3.800 90.000 180.000 0.743 110.000 -120.000 ALA 9 3.800 90.000 180.000 0.743 110.000 -120.000 ALA 10 3.800 90.000 180.000 0.743 110.000 -120.000 ALA 11 3.800 90.000 180.000 0.743 110.000 -120.000 ALA 12 3.800 90.000 180.000 0.743 110.000 -120.000 ALA 13 3.800 90.000 180.000 0.743 100.000 -120.000 CYS 14 3.800 90.000 180.000 1.237 110.000 -120.000 ALA 15 3.800 90.000 180.000 0.743 100.000 -120.000 ALA 16 3.800 90.000 180.000 0.743 110.000 -120.000 ALA 17 3.800 90.000 180.000 0.743 110.000 -120.000 GLY 18 3.800 90.000 180.000 0.000 180.000 180.000 Calling CHECK_ECARTINT. dyn_ssbond_ene -1.212205582757399E-004 Virtual-chain energies: EVDW= -1.784028E+01 WEIGHT= 1.000000E+00 (SC-SC) EVDW2= 2.118779E+01 WEIGHT= 2.794050E+00 (SC-p) EES= -8.122745E+00 WEIGHT= 1.458100E-01 (p-p) EVDWPP= -2.540621E+01 WEIGHT= 1.458100E-01 (p-p VDW) ESTR= 4.237046E-27 WEIGHT= 1.000000E+00 (stretching) EBE= -1.185178E+00 WEIGHT= 1.956840E+00 (bending) ESC= 1.520408E+02 WEIGHT= 1.701000E-01 (SC local) ETORS= 0.000000E+00 WEIGHT= 2.046980E+00 (torsional) ETORSD= -2.194244E+00 WEIGHT= 1.696240E+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.) ECORR4= -5.324225E+00 WEIGHT= 1.846150E+00 (multi-body) ECORR5= 2.317900E+01 WEIGHT= 2.730000E-02 (multi-body) ECORR6= 1.215220E+01 WEIGHT= 7.410000E-03 (multi-body) EELLO= 3.759544E+01 WEIGHT= 1.218370E+00 (electrostatic-local) ETURN3= -3.193381E+00 WEIGHT= 2.913860E+00 (turns, 3rd order) ETURN4= 1.424793E+01 WEIGHT= 7.317800E-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 2.391000E-02 (turns, 6th order) ESCCOR= 7.779132E+00 WEIGHT= 1.000000E+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) ETOT= 1.018907E+02 (total) enter cartgrad exit cartgrad 1 0.00000 0.00000 0.00000 2 0.00000 0.00000 0.00000 3 0.00000 0.00000 0.00000 4 0.00000 0.00000 0.00000 5 0.00000 0.00000 0.00000 6 0.00000 0.00000 0.00000 7 0.00000 0.00000 0.00000 8 0.00000 0.00000 0.00000 9 0.00000 0.00000 0.00000 10 0.00000 0.00000 0.00000 11 0.00000 0.00000 0.00000 12 0.00000 0.00000 0.00000 13 0.00000 0.00000 0.00000 14 0.00000 0.00000 0.00000 15 0.00000 0.00000 0.00000 16 0.00000 0.00000 0.00000 17 0.00000 0.00000 0.00000 18 0.00000 0.00000 0.00000 Gradient in virtual-bond and SC vectors dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 0 1.42109E-09 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 Infinity NaN NaN NaN NaN NaN dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 1-1.74349E+00 5.18417E+00-2.08101E+00 5.07964E-01 3.52529E-01 1.84397E-01 -1.74349E+00 5.18417E+00-2.08101E+00 5.07964E-01 3.52529E-01 1.84397E-01 1.00000E+00 1.00000E+00 9.99997E-01 1.00000E+00 1.00000E+00 1.00000E+00 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 2-1.16404E+01 7.19505E+00 2.70513E+00-2.56188E+00-6.28518E-01 3.50568E-01 -1.16404E+01 7.19505E+00 2.70514E+00-2.56188E+00-6.28518E-01 3.50568E-01 1.00000E+00 1.00000E+00 9.99998E-01 1.00000E+00 1.00000E+00 1.00000E+00 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 3-7.27366E+00 1.22950E+01-9.21906E-01 5.08876E-01 1.95471E+00-2.42307E-01 -7.27366E+00 1.22950E+01-9.21903E-01 5.08888E-01 1.95471E+00-2.42307E-01 1.00000E+00 1.00000E+00 1.00000E+00 9.99978E-01 1.00000E+00 1.00000E+00 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 dyn_ssbond_ene -1.212205582757399E-004 4-1.08763E+01 1.04145E+01 7.05762E-01-2.67909E+00-1.31645E+00-2.07874E+00 -1.08763E+01 1.04145E+01 7.05759E-01-2.67909E+00-1.31645E+00-2.07874E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 dyn_ssbond_ene -1.212203002155275E-004 dyn_ssbond_ene -1.212208163365449E-004 dyn_ssbond_ene -1.212207368175458E-004 dyn_ssbond_ene -1.212203797341455E-004 dyn_ssbond_ene -1.212205450305021E-004 dyn_ssbond_ene -1.212205715208689E-004 dyn_ssbond_ene -1.212203436549044E-004 dyn_ssbond_ene -1.212207728931174E-004 dyn_ssbond_ene -1.212205026409908E-004 dyn_ssbond_ene -1.212206139067858E-004 dyn_ssbond_ene 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Total wall clock time 0.101562500000000 sec